NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | position | program | type |
|
|
624339 |
5uke   |
30237 | cing | 1-original | 1 | unknown | unknown |
# Restraints file 1: xplor_run.log
Xplor-NIH version 2.42
C.D. Schwieters, J.J. Kuszewski, Progr. NMR Spectr. 48, 47-62 (2006).
N. Tjandra, and G.M. Clore J. Magn. Res., 160, 66-74 (2003).
http://nmr.cit.nih.gov/xplor-nih based on X-PLOR 3.851 by A.T. Brunger
User: mani on: luing.nmrf(x86_64/Linux ) at: 17-Oct-16 00:59:10
[Server accepting clients]
[Connect from localhost (process 1)]
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[Connect from localhost (process 19)]
[stdin](1): execfile('./ponderosax.py')
ponderosax.py(1): xplor.requireVersion("2.26")
ponderosax.py(2): xplor.parseArguments() # check for typos on the command-line
ponderosax.py(3): quick = False
ponderosax.py(5): command = xplor.command
ponderosax.py(6): import protocol
ponderosax.py(7): protocol.initRandomSeed(45238)
random seed initialized to 45238
ponderosax.py(8): protocol.parameters['protein']="protein_eef.par"
ponderosax.py(9): protocol.topology['protein'] ="protein_eef.top"
ponderosax.py(10): protocol.initTopology('protein')
X-PLOR>rtf @TOPPAR:protein_eef.top end
ASSFIL: file /usr2/xplor-nih-2.42/toppar/protein_eef.top opened.
RTFRDR>remark file topallhdg.pro version 5.3 date 23-Sept-02
RTFRDR>remark for file parallhdg.pro version 5.3 date 13-Feb-02 or later
RTFRDR>remark Geometric energy function parameters for distance geometry and
RTFRDR>remark simulated annealing.
RTFRDR>remark Author: Michael Nilges, EMBL Heidelberg; Institut Pasteur, Paris
RTFRDR>remark This file contains modifications from M. Williams, UCL London
RTFRDR>remark renamed from topallhdg5.4.pro.new, 09-May-13
RTFRDR>remark last modification: all partial charges and grouping are modified based on CHARMM19,
RTFRDR>remark net neutral charges are applied to ARG, ASP, LYS and GLU.
RTFRDR>remark according to Larzaridis's EEF1 paper(1999).
RTFRDR>remark 2014-09-30 modified by Tian. Reassign partial charges&grouping according to top_all22_prot_eef1.1.inp
RTFRDR>
RTFRDR>set echo off message off end
%RTFIO-warning: undefined masses in residue CYSP
%RTFIO-ERR: there are undefined masses.
%RTFIO-warning: undefined masses in residue DMPC
%RTFIO-ERR: there are undefined masses.
ponderosax.py(11): protocol.initParams('protein')
ponderosax.py(13): import psfGen
ponderosax.py(16): """
ponderosax.py(18): psfGen.seqToPSF(seq, seqType='protein', startResid=1, \
ponderosax.py(19): disulfide_bonds=[], singleChar=True)
ponderosax.py(22): protocol.genExtendedStructure()
ponderosax.py(28): from potList import PotList
ponderosax.py(29): potList = PotList()
ponderosax.py(30): crossTerms=PotList('cross terms') # can add some pot terms which are not
ponderosax.py(33): from simulationTools import MultRamp, StaticRamp
ponderosax.py(34): rampedParams=[]
ponderosax.py(35): highTempParams=[]
ponderosax.py(37): import os
ponderosax.py(39): iNumOfRdcOrientations = 0
ponderosax.py(40): if os.path.exists("rdc_ponderosa.cfg"):
ponderosax.py(97): from noePotTools import create_NOEPot
ponderosax.py(98): if os.path.exists('noe.tbl'):
ponderosax.py(99): noe = create_NOEPot('noe', 'noe.tbl')
ponderosax.py(100): noe.setPotType("soft")
ponderosax.py(101): potList.append(noe)
ponderosax.py(102): rampedParams.append(MultRamp(2.0,30.0, "noe.setScale( VALUE )"))
ponderosax.py(105): from xplorPot import XplorPot
ponderosax.py(106): if os.path.exists("aco.tbl"):
ponderosax.py(107): protocol.initDihedrals("aco.tbl")
read 184 dihedral restraints.
ponderosax.py(108): potList.append( XplorPot('CDIH') )
ponderosax.py(109): rampedParams.append( StaticRamp("potList['CDIH'].setScale(200)") )
ponderosax.py(111): if os.path.exists("hbond.tbl"):
ponderosax.py(112): hbond = create_NOEPot('hbond','hbond.tbl')
ponderosax.py(113): hbond.setPotType("soft")
ponderosax.py(114): potList.append(hbond)
ponderosax.py(115): rampedParams.append(StaticRamp("potList['hbond'].setScale(30)"))
ponderosax.py(116): if os.path.exists("hbda.tbl"):
ponderosax.py(117): protocol.initHBDA("hbda.tbl")
HBDA: Allocating space for 8
number of constraints
Setting force const for class BACK to 500.000
ponderosax.py(118): potList.append( XplorPot('HBDA') )
ponderosax.py(122): from torsionDBPotTools import create_TorsionDBPot
ponderosax.py(123): torsionDBPot = create_TorsionDBPot('tDB')
Number of TorsionInterpolPot1D terms: 21
Number of TorsionInterpolPot2D terms: 16
Number of TorsionInterpolPot3D terms: 29
ponderosax.py(124): potList.append( torsionDBPot )
ponderosax.py(125): rampedParams.append( MultRamp(.002,2,"torsionDBPot.setScale(VALUE)") )
ponderosax.py(128): from xplorPot import XplorPot
ponderosax.py(129): for term in ('BOND', 'ANGL', 'IMPR'):
ponderosax.py(130): potList.append( XplorPot(term) )
ponderosax.py(131): pass
ponderosax.py(129): for term in ('BOND', 'ANGL', 'IMPR'):
ponderosax.py(130): potList.append( XplorPot(term) )
ponderosax.py(131): pass
ponderosax.py(129): for term in ('BOND', 'ANGL', 'IMPR'):
ponderosax.py(130): potList.append( XplorPot(term) )
ponderosax.py(131): pass
ponderosax.py(129): for term in ('BOND', 'ANGL', 'IMPR'):
ponderosax.py(133): potList['ANGL'].setThreshold(5.0) # default is 2.0
ponderosax.py(134): potList['IMPR'].setThreshold(5.0) # default is 2.0
ponderosax.py(136): rampedParams.append(MultRamp(0.4, 1.0, "potList['ANGL'].setScale(VALUE)"))
ponderosax.py(137): rampedParams.append(MultRamp(0.1, 1.0, "potList['IMPR'].setScale(VALUE)"))
ponderosax.py(140): from eefxPotTools import create_EEFxPot, param_LK
ponderosax.py(141): eefxpot=create_EEFxPot("eefxpot","not name H*",paramSet=param_LK)
ponderosax.py(142): eefxpot.setVerbose(False)
ponderosax.py(143): potList.append(eefxpot)
ponderosax.py(144): rampedParams.append(MultRamp(0.1,1.0,"eefxpot.setScale(VALUE)"))
ponderosax.py(145): rampedParams.append(StaticRamp("potList['VDW'].setScale(0)"))
ponderosax.py(147): potList.append( XplorPot("VDW") )
ponderosax.py(148): highTempParams.append(StaticRamp("""protocol.initNBond(cutnb=100,rcon=0.04,
ponderosax.py(150): repel=1.2,onlyCA=True)"""))
ponderosax.py(151): highTempParams.append(StaticRamp("potList['VDW'].setScale(1)"))
ponderosax.py(152): highTempParams.append(StaticRamp("eefxpot.setScale(0)"))
ponderosax.py(167): if os.path.exists("turn_gyration_on.txt"):
ponderosax.py(174): if os.path.exists("saxs_ponderosa.tbl"):
ponderosax.py(205): protocol.massSetup()
ponderosax.py(209): from ivm import IVM
ponderosax.py(210): dyn = IVM()
ponderosax.py(214): protocol.cartesianTopology(dyn)
ponderosax.py(215): protocol.initMinimize(dyn,
ponderosax.py(216): potList=[XplorPot(name)
ponderosax.py(217): for name in ('BOND','ANGL','IMPR')],
ponderosax.py(217): for name in ('BOND','ANGL','IMPR')],
ponderosax.py(217): for name in ('BOND','ANGL','IMPR')],
ponderosax.py(217): for name in ('BOND','ANGL','IMPR')],
ponderosax.py(218): numSteps=1000)
ponderosax.py(219): dyn.run()
*-- POWELL ------ step= 0 --- stepsize= 0.01000 --- energy evals= 2 -*
| E(poten)= 34.0048051 grad= 0.0309979 ANGL= 32.9981084 |
| BOND= 0.1092669 IMPR= 0.8974299 |
*------------------------------------------------------------------------------*
*-- POWELL ------ step= 10 --- stepsize= 0.01000 --- energy evals= 20 -*
| E(poten)= 34.0023867 grad= 0.0257346 ANGL= 32.9975204 |
| BOND= 0.1083145 IMPR= 0.8965517 |
*------------------------------------------------------------------------------*
*-- POWELL ------ step= 20 --- stepsize= 0.01000 --- energy evals= 20 -*
| E(poten)= 33.9999389 grad= 0.0228721 ANGL= 32.9946120 |
| BOND= 0.1077925 IMPR= 0.8975344 |
*------------------------------------------------------------------------------*
*-- POWELL ------ step= 30 --- stepsize= 0.01000 --- energy evals= 20 -*
| E(poten)= 33.9971920 grad= 0.0240201 ANGL= 32.9908082 |
| BOND= 0.1077902 IMPR= 0.8985937 |
*------------------------------------------------------------------------------*
*-- POWELL ------ step= 40 --- stepsize= 0.01000 --- energy evals= 20 -*
| E(poten)= 33.9943738 grad= 0.0255952 ANGL= 32.9874307 |
| BOND= 0.1077635 IMPR= 0.8991796 |
*------------------------------------------------------------------------------*
*-- POWELL ------ step= 50 --- stepsize= 0.01000 --- energy evals= 20 -*
| E(poten)= 33.9918690 grad= 0.0201509 ANGL= 32.9843907 |
| BOND= 0.1077688 IMPR= 0.8997095 |
*------------------------------------------------------------------------------*
*-- POWELL ------ step= 60 --- stepsize= 0.01000 --- energy evals= 20 -*
| E(poten)= 33.9895510 grad= 0.0193914 ANGL= 32.9814384 |
| BOND= 0.1072414 IMPR= 0.9008712 |
*------------------------------------------------------------------------------*
*-- POWELL ------ step= 70 --- stepsize= 0.01000 --- energy evals= 20 -*
| E(poten)= 33.9871267 grad= 0.0203640 ANGL= 32.9800448 |
| BOND= 0.1067556 IMPR= 0.9003262 |
*------------------------------------------------------------------------------*
*-- POWELL ------ step= 80 --- stepsize= 0.01000 --- energy evals= 20 -*
| E(poten)= 33.9849583 grad= 0.0224199 ANGL= 32.9789417 |
| BOND= 0.1055079 IMPR= 0.9005087 |
*------------------------------------------------------------------------------*
*-- POWELL ------ step= 90 --- stepsize= 0.01000 --- energy evals= 20 -*
| E(poten)= 33.9829996 grad= 0.0195648 ANGL= 32.9772606 |
| BOND= 0.1060254 IMPR= 0.8997136 |
*------------------------------------------------------------------------------*
*-- POWELL ------ step= 100 --- stepsize= 0.01000 --- energy evals= 20 -*
| E(poten)= 33.9808715 grad= 0.0201016 ANGL= 32.9772979 |
| BOND= 0.1052737 IMPR= 0.8983000 |
*------------------------------------------------------------------------------*
*-- POWELL ------ step= 110 --- stepsize= 0.01000 --- energy evals= 20 -*
| E(poten)= 33.9787139 grad= 0.0201813 ANGL= 32.9761381 |
| BOND= 0.1047024 IMPR= 0.8978734 |
*------------------------------------------------------------------------------*
*-- POWELL ------ step= 120 --- stepsize= 0.01000 --- energy evals= 20 -*
| E(poten)= 33.9765086 grad= 0.0203927 ANGL= 32.9740638 |
| BOND= 0.1044862 IMPR= 0.8979587 |
*------------------------------------------------------------------------------*
*-- POWELL ------ step= 130 --- stepsize= 0.01000 --- energy evals= 20 -*
| E(poten)= 33.9739358 grad= 0.0239437 ANGL= 32.9729922 |
| BOND= 0.1035621 IMPR= 0.8973815 |
*------------------------------------------------------------------------------*
*-- POWELL ------ step= 140 --- stepsize= 0.01000 --- energy evals= 20 -*
| E(poten)= 33.9713107 grad= 0.0219681 ANGL= 32.9708150 |
| BOND= 0.1026747 IMPR= 0.8978210 |
*------------------------------------------------------------------------------*
*-- POWELL ------ step= 150 --- stepsize= 0.01000 --- energy evals= 20 -*
| E(poten)= 33.9686795 grad= 0.0241875 ANGL= 32.9696279 |
| BOND= 0.1017509 IMPR= 0.8973007 |
*------------------------------------------------------------------------------*
*-- POWELL ------ step= 160 --- stepsize= 0.01000 --- energy evals= 20 -*
| E(poten)= 33.9665430 grad= 0.0199945 ANGL= 32.9687423 |
| BOND= 0.1009332 IMPR= 0.8968676 |
*------------------------------------------------------------------------------*
*-- POWELL ------ step= 170 --- stepsize= 0.01000 --- energy evals= 20 -*
| E(poten)= 33.9646900 grad= 0.0212618 ANGL= 32.9675927 |
| BOND= 0.1008887 IMPR= 0.8962086 |
*------------------------------------------------------------------------------*
*-- POWELL ------ step= 180 --- stepsize= 0.01000 --- energy evals= 20 -*
| E(poten)= 33.9628955 grad= 0.0176186 ANGL= 32.9669081 |
| BOND= 0.1003640 IMPR= 0.8956234 |
*------------------------------------------------------------------------------*
*-- POWELL ------ step= 190 --- stepsize= 0.01000 --- energy evals= 20 -*
| E(poten)= 33.9611357 grad= 0.0203607 ANGL= 32.9640038 |
| BOND= 0.1000285 IMPR= 0.8971034 |
*------------------------------------------------------------------------------*
*-- POWELL ------ step= 200 --- stepsize= 0.01000 --- energy evals= 20 -*
| E(poten)= 33.9593852 grad= 0.0208035 ANGL= 32.9617367 |
| BOND= 0.0998908 IMPR= 0.8977577 |
*------------------------------------------------------------------------------*
*-- POWELL ------ step= 210 --- stepsize= 0.01000 --- energy evals= 20 -*
| E(poten)= 33.9577632 grad= 0.0178731 ANGL= 32.9613387 |
| BOND= 0.0998518 IMPR= 0.8965727 |
*------------------------------------------------------------------------------*
*-- POWELL ------ step= 220 --- stepsize= 0.01000 --- energy evals= 20 -*
| E(poten)= 33.9562244 grad= 0.0165993 ANGL= 32.9608556 |
| BOND= 0.0990563 IMPR= 0.8963125 |
*------------------------------------------------------------------------------*
*-- POWELL ------ step= 230 --- stepsize= 0.01000 --- energy evals= 20 -*
| E(poten)= 33.9547499 grad= 0.0173204 ANGL= 32.9599673 |
| BOND= 0.0995978 IMPR= 0.8951848 |
*------------------------------------------------------------------------------*
*-- POWELL ------ step= 240 --- stepsize= 0.01000 --- energy evals= 20 -*
| E(poten)= 33.9534305 grad= 0.0182590 ANGL= 32.9583179 |
| BOND= 0.0991902 IMPR= 0.8959224 |
*------------------------------------------------------------------------------*
*-- POWELL ------ step= 250 --- stepsize= 0.01000 --- energy evals= 20 -*
| E(poten)= 33.9523232 grad= 0.0160424 ANGL= 32.9567537 |
| BOND= 0.0992558 IMPR= 0.8963137 |
*------------------------------------------------------------------------------*
*-- POWELL ------ step= 260 --- stepsize= 0.01000 --- energy evals= 20 -*
| E(poten)= 33.9513078 grad= 0.0137632 ANGL= 32.9554902 |
| BOND= 0.0988435 IMPR= 0.8969741 |
*------------------------------------------------------------------------------*
*-- POWELL ------ step= 270 --- stepsize= 0.01000 --- energy evals= 20 -*
| E(poten)= 33.9505091 grad= 0.0157001 ANGL= 32.9551071 |
| BOND= 0.0987007 IMPR= 0.8967012 |
*------------------------------------------------------------------------------*
*-- POWELL ------ step= 280 --- stepsize= 0.01000 --- energy evals= 20 -*
| E(poten)= 33.9497878 grad= 0.0135716 ANGL= 32.9541116 |
| BOND= 0.0989532 IMPR= 0.8967230 |
*------------------------------------------------------------------------------*
*-- POWELL ------ step= 290 --- stepsize= 0.01000 --- energy evals= 20 -*
| E(poten)= 33.9491442 grad= 0.0103262 ANGL= 32.9540232 |
| BOND= 0.0989661 IMPR= 0.8961549 |
*------------------------------------------------------------------------------*
*-- POWELL ------ step= 300 --- stepsize= 0.01000 --- energy evals= 20 -*
| E(poten)= 33.9485428 grad= 0.0118516 ANGL= 32.9534937 |
| BOND= 0.0987010 IMPR= 0.8963481 |
*------------------------------------------------------------------------------*
*-- POWELL ------ step= 310 --- stepsize= 0.01000 --- energy evals= 20 -*
| E(poten)= 33.9480063 grad= 0.0104579 ANGL= 32.9529565 |
| BOND= 0.0986713 IMPR= 0.8963784 |
*------------------------------------------------------------------------------*
*-- POWELL ------ step= 320 --- stepsize= 0.01000 --- energy evals= 20 -*
| E(poten)= 33.9475685 grad= 0.0107699 ANGL= 32.9522014 |
| BOND= 0.0986319 IMPR= 0.8967352 |
*------------------------------------------------------------------------------*
*-- POWELL ------ step= 330 --- stepsize= 0.01000 --- energy evals= 20 -*
| E(poten)= 33.9472180 grad= 0.0094503 ANGL= 32.9519350 |
| BOND= 0.0986628 IMPR= 0.8966202 |
*------------------------------------------------------------------------------*
*-- POWELL ------ step= 340 --- stepsize= 0.01000 --- energy evals= 20 -*
| E(poten)= 33.9469305 grad= 0.0077975 ANGL= 32.9519398 |
| BOND= 0.0983840 IMPR= 0.8966067 |
*------------------------------------------------------------------------------*
*-- POWELL ------ step= 350 --- stepsize= 0.01000 --- energy evals= 20 -*
| E(poten)= 33.9466602 grad= 0.0069914 ANGL= 32.9516757 |
| BOND= 0.0984342 IMPR= 0.8965502 |
*------------------------------------------------------------------------------*
*-- POWELL ------ step= 360 --- stepsize= 0.01000 --- energy evals= 20 -*
| E(poten)= 33.9464388 grad= 0.0066389 ANGL= 32.9514127 |
| BOND= 0.0984776 IMPR= 0.8965485 |
*------------------------------------------------------------------------------*
*-- POWELL ------ step= 370 --- stepsize= 0.01000 --- energy evals= 20 -*
| E(poten)= 33.9462656 grad= 0.0064149 ANGL= 32.9510635 |
| BOND= 0.0985865 IMPR= 0.8966156 |
*------------------------------------------------------------------------------*
*-- POWELL ------ step= 380 --- stepsize= 0.01000 --- energy evals= 20 -*
| E(poten)= 33.9461421 grad= 0.0051359 ANGL= 32.9510064 |
| BOND= 0.0985297 IMPR= 0.8966060 |
*------------------------------------------------------------------------------*
*-- POWELL ------ step= 390 --- stepsize= 0.01000 --- energy evals= 20 -*
| E(poten)= 33.9460343 grad= 0.0047874 ANGL= 32.9513042 |
| BOND= 0.0984162 IMPR= 0.8963139 |
*------------------------------------------------------------------------------*
*-- POWELL ------ step= 400 --- stepsize= 0.01000 --- energy evals= 20 -*
| E(poten)= 33.9459349 grad= 0.0044383 ANGL= 32.9512107 |
| BOND= 0.0984455 IMPR= 0.8962787 |
*------------------------------------------------------------------------------*
*-- POWELL ------ step= 410 --- stepsize= 0.01000 --- energy evals= 20 -*
| E(poten)= 33.9458321 grad= 0.0044752 ANGL= 32.9510902 |
| BOND= 0.0984830 IMPR= 0.8962590 |
*------------------------------------------------------------------------------*
*-- POWELL ------ step= 420 --- stepsize= 0.01000 --- energy evals= 20 -*
| E(poten)= 33.9457306 grad= 0.0044230 ANGL= 32.9509206 |
| BOND= 0.0984747 IMPR= 0.8963353 |
*------------------------------------------------------------------------------*
*-- POWELL ------ step= 430 --- stepsize= 0.01000 --- energy evals= 20 -*
| E(poten)= 33.9456566 grad= 0.0037899 ANGL= 32.9508857 |
| BOND= 0.0984919 IMPR= 0.8962790 |
*------------------------------------------------------------------------------*
*-- POWELL ------ step= 440 --- stepsize= 0.01000 --- energy evals= 20 -*
| E(poten)= 33.9455894 grad= 0.0038100 ANGL= 32.9507461 |
| BOND= 0.0986203 IMPR= 0.8962230 |
*------------------------------------------------------------------------------*
*-- POWELL ------ step= 450 --- stepsize= 0.01000 --- energy evals= 20 -*
| E(poten)= 33.9455270 grad= 0.0029946 ANGL= 32.9508005 |
| BOND= 0.0985453 IMPR= 0.8961812 |
*------------------------------------------------------------------------------*
*-- POWELL ------ step= 460 --- stepsize= 0.01000 --- energy evals= 20 -*
| E(poten)= 33.9454848 grad= 0.0025751 ANGL= 32.9507285 |
| BOND= 0.0986006 IMPR= 0.8961557 |
*------------------------------------------------------------------------------*
*-- POWELL ------ step= 470 --- stepsize= 0.01000 --- energy evals= 20 -*
| E(poten)= 33.9454544 grad= 0.0026809 ANGL= 32.9506838 |
| BOND= 0.0985446 IMPR= 0.8962259 |
*------------------------------------------------------------------------------*
*-- POWELL ------ step= 480 --- stepsize= 0.01000 --- energy evals= 20 -*
| E(poten)= 33.9454272 grad= 0.0029702 ANGL= 32.9505644 |
| BOND= 0.0985044 IMPR= 0.8963584 |
*------------------------------------------------------------------------------*
*-- POWELL ------ step= 490 --- stepsize= 0.01000 --- energy evals= 20 -*
| E(poten)= 33.9454008 grad= 0.0021906 ANGL= 32.9506902 |
| BOND= 0.0985417 IMPR= 0.8961688 |
*------------------------------------------------------------------------------*
*-- POWELL ------ step= 500 --- stepsize= 0.01000 --- energy evals= 20 -*
| E(poten)= 33.9453792 grad= 0.0020098 ANGL= 32.9505567 |
| BOND= 0.0985805 IMPR= 0.8962420 |
*------------------------------------------------------------------------------*
*-- POWELL ------ step= 510 --- stepsize= 0.01000 --- energy evals= 20 -*
| E(poten)= 33.9453473 grad= 0.0028656 ANGL= 32.9501551 |
| BOND= 0.0986012 IMPR= 0.8965911 |
*------------------------------------------------------------------------------*
*-- POWELL ------ step= 520 --- stepsize= 0.01000 --- energy evals= 20 -*
| E(poten)= 33.9453212 grad= 0.0022388 ANGL= 32.9504661 |
| BOND= 0.0986540 IMPR= 0.8962011 |
*------------------------------------------------------------------------------*
*-- POWELL ------ step= 530 --- stepsize= 0.01000 --- energy evals= 20 -*
| E(poten)= 33.9452979 grad= 0.0024976 ANGL= 32.9503935 |
| BOND= 0.0986334 IMPR= 0.8962709 |
*------------------------------------------------------------------------------*
*-- POWELL ------ step= 540 --- stepsize= 0.01000 --- energy evals= 20 -*
| E(poten)= 33.9452715 grad= 0.0023519 ANGL= 32.9502306 |
| BOND= 0.0986433 IMPR= 0.8963976 |
*------------------------------------------------------------------------------*
*-- POWELL ------ step= 550 --- stepsize= 0.01000 --- energy evals= 20 -*
| E(poten)= 33.9452475 grad= 0.0018832 ANGL= 32.9502219 |
| BOND= 0.0986749 IMPR= 0.8963506 |
*------------------------------------------------------------------------------*
*-- POWELL ------ step= 560 --- stepsize= 0.01000 --- energy evals= 20 -*
| E(poten)= 33.9452286 grad= 0.0020507 ANGL= 32.9501885 |
| BOND= 0.0986432 IMPR= 0.8963970 |
*------------------------------------------------------------------------------*
*-- POWELL ------ step= 570 --- stepsize= 0.01000 --- energy evals= 20 -*
| E(poten)= 33.9452124 grad= 0.0019507 ANGL= 32.9502036 |
| BOND= 0.0986594 IMPR= 0.8963494 |
*------------------------------------------------------------------------------*
*-- POWELL ------ step= 580 --- stepsize= 0.01000 --- energy evals= 20 -*
| E(poten)= 33.9451992 grad= 0.0016463 ANGL= 32.9502634 |
| BOND= 0.0986728 IMPR= 0.8962630 |
*------------------------------------------------------------------------------*
*-- POWELL ------ step= 590 --- stepsize= 0.01000 --- energy evals= 20 -*
| E(poten)= 33.9451873 grad= 0.0014468 ANGL= 32.9502822 |
| BOND= 0.0986565 IMPR= 0.8962486 |
*------------------------------------------------------------------------------*
*-- POWELL ------ step= 600 --- stepsize= 0.01000 --- energy evals= 20 -*
| E(poten)= 33.9451787 grad= 0.0012541 ANGL= 32.9502804 |
| BOND= 0.0986636 IMPR= 0.8962347 |
*------------------------------------------------------------------------------*
*-- POWELL ------ step= 610 --- stepsize= 0.01000 --- energy evals= 20 -*
| E(poten)= 33.9451714 grad= 0.0010638 ANGL= 32.9502980 |
| BOND= 0.0986488 IMPR= 0.8962247 |
*------------------------------------------------------------------------------*
*-- POWELL ------ step= 620 --- stepsize= 0.01000 --- energy evals= 20 -*
| E(poten)= 33.9451661 grad= 0.0009398 ANGL= 32.9503215 |
| BOND= 0.0986235 IMPR= 0.8962212 |
*------------------------------------------------------------------------------*
*-- POWELL ------ step= 630 --- stepsize= 0.01000 --- energy evals= 20 -*
| E(poten)= 33.9451618 grad= 0.0011041 ANGL= 32.9502351 |
| BOND= 0.0986364 IMPR= 0.8962903 |
*------------------------------------------------------------------------------*
*-- POWELL ------ step= 640 --- stepsize= 0.01000 --- energy evals= 20 -*
| E(poten)= 33.9451572 grad= 0.0009901 ANGL= 32.9502069 |
| BOND= 0.0986494 IMPR= 0.8963009 |
*------------------------------------------------------------------------------*
*-- POWELL ------ step= 650 --- stepsize= 0.01000 --- energy evals= 20 -*
| E(poten)= 33.9451529 grad= 0.0009223 ANGL= 32.9502229 |
| BOND= 0.0986419 IMPR= 0.8962881 |
*------------------------------------------------------------------------------*
*-- POWELL ------ step= 660 --- stepsize= 0.01000 --- energy evals= 20 -*
| E(poten)= 33.9451490 grad= 0.0009853 ANGL= 32.9502030 |
| BOND= 0.0986566 IMPR= 0.8962894 |
*------------------------------------------------------------------------------*
*-- POWELL ------ step= 670 --- stepsize= 0.01000 --- energy evals= 20 -*
| E(poten)= 33.9451451 grad= 0.0007673 ANGL= 32.9501899 |
| BOND= 0.0986643 IMPR= 0.8962910 |
*------------------------------------------------------------------------------*
*-- POWELL ------ step= 680 --- stepsize= 0.01000 --- energy evals= 20 -*
| E(poten)= 33.9451420 grad= 0.0008408 ANGL= 32.9501931 |
| BOND= 0.0986528 IMPR= 0.8962961 |
*------------------------------------------------------------------------------*
*-- POWELL ------ step= 690 --- stepsize= 0.01000 --- energy evals= 20 -*
| E(poten)= 33.9451394 grad= 0.0007373 ANGL= 32.9501628 |
| BOND= 0.0986490 IMPR= 0.8963277 |
*------------------------------------------------------------------------------*
*-- POWELL ------ step= 700 --- stepsize= 0.01000 --- energy evals= 20 -*
| E(poten)= 33.9451369 grad= 0.0006948 ANGL= 32.9501127 |
| BOND= 0.0986740 IMPR= 0.8963503 |
*------------------------------------------------------------------------------*
*-- POWELL ------ step= 710 --- stepsize= 0.01000 --- energy evals= 20 -*
| E(poten)= 33.9451349 grad= 0.0006595 ANGL= 32.9501205 |
| BOND= 0.0986703 IMPR= 0.8963441 |
*------------------------------------------------------------------------------*
*-- POWELL ------ step= 720 --- stepsize= 0.01000 --- energy evals= 20 -*
| E(poten)= 33.9451332 grad= 0.0006076 ANGL= 32.9501145 |
| BOND= 0.0986731 IMPR= 0.8963456 |
*------------------------------------------------------------------------------*
*-- POWELL ------ step= 730 --- stepsize= 0.01000 --- energy evals= 20 -*
| E(poten)= 33.9451319 grad= 0.0005089 ANGL= 32.9501257 |
| BOND= 0.0986760 IMPR= 0.8963302 |
*------------------------------------------------------------------------------*
*-- POWELL ------ step= 740 --- stepsize= 0.01000 --- energy evals= 20 -*
| E(poten)= 33.9451308 grad= 0.0004636 ANGL= 32.9501255 |
| BOND= 0.0986751 IMPR= 0.8963301 |
*------------------------------------------------------------------------------*
*-- POWELL ------ step= 750 --- stepsize= 0.01000 --- energy evals= 20 -*
| E(poten)= 33.9451298 grad= 0.0004434 ANGL= 32.9501045 |
| BOND= 0.0986818 IMPR= 0.8963435 |
*------------------------------------------------------------------------------*
*-- POWELL ------ step= 760 --- stepsize= 0.01000 --- energy evals= 20 -*
| E(poten)= 33.9451289 grad= 0.0004666 ANGL= 32.9501097 |
| BOND= 0.0986874 IMPR= 0.8963318 |
*------------------------------------------------------------------------------*
*-- POWELL ------ step= 770 --- stepsize= 0.01000 --- energy evals= 20 -*
| E(poten)= 33.9451281 grad= 0.0004037 ANGL= 32.9500977 |
| BOND= 0.0986875 IMPR= 0.8963429 |
*------------------------------------------------------------------------------*
*-- POWELL ------ step= 780 --- stepsize= 0.01000 --- energy evals= 20 -*
| E(poten)= 33.9451273 grad= 0.0003886 ANGL= 32.9500949 |
| BOND= 0.0986890 IMPR= 0.8963435 |
*------------------------------------------------------------------------------*
*-- POWELL ------ step= 790 --- stepsize= 0.01000 --- energy evals= 20 -*
| E(poten)= 33.9451265 grad= 0.0004415 ANGL= 32.9500812 |
| BOND= 0.0986848 IMPR= 0.8963605 |
*------------------------------------------------------------------------------*
*-- POWELL ------ step= 800 --- stepsize= 0.01000 --- energy evals= 20 -*
| E(poten)= 33.9451259 grad= 0.0003966 ANGL= 32.9500624 |
| BOND= 0.0986926 IMPR= 0.8963709 |
*------------------------------------------------------------------------------*
*-- POWELL ------ step= 810 --- stepsize= 0.01000 --- energy evals= 20 -*
| E(poten)= 33.9451252 grad= 0.0003543 ANGL= 32.9500484 |
| BOND= 0.0986909 IMPR= 0.8963859 |
*------------------------------------------------------------------------------*
*-- POWELL ------ step= 820 --- stepsize= 0.01000 --- energy evals= 20 -*
| E(poten)= 33.9451246 grad= 0.0003183 ANGL= 32.9500476 |
| BOND= 0.0986976 IMPR= 0.8963794 |
*------------------------------------------------------------------------------*
*-- POWELL ------ step= 830 --- stepsize= 0.01000 --- energy evals= 20 -*
| E(poten)= 33.9451241 grad= 0.0003559 ANGL= 32.9500320 |
| BOND= 0.0986993 IMPR= 0.8963928 |
*------------------------------------------------------------------------------*
*-- POWELL ------ step= 840 --- stepsize= 0.01000 --- energy evals= 20 -*
| E(poten)= 33.9451237 grad= 0.0003418 ANGL= 32.9500398 |
| BOND= 0.0986994 IMPR= 0.8963845 |
*------------------------------------------------------------------------------*
*-- POWELL ------ step= 850 --- stepsize= 0.01000 --- energy evals= 20 -*
| E(poten)= 33.9451232 grad= 0.0003450 ANGL= 32.9500370 |
| BOND= 0.0987044 IMPR= 0.8963819 |
*------------------------------------------------------------------------------*
*-- POWELL ------ step= 860 --- stepsize= 0.01000 --- energy evals= 20 -*
| E(poten)= 33.9451228 grad= 0.0003625 ANGL= 32.9500363 |
| BOND= 0.0987026 IMPR= 0.8963839 |
*------------------------------------------------------------------------------*
*-- POWELL ------ step= 870 --- stepsize= 0.01000 --- energy evals= 20 -*
| E(poten)= 33.9451224 grad= 0.0003217 ANGL= 32.9500364 |
| BOND= 0.0987024 IMPR= 0.8963836 |
*------------------------------------------------------------------------------*
*-- POWELL ------ step= 880 --- stepsize= 0.01000 --- energy evals= 20 -*
| E(poten)= 33.9451220 grad= 0.0002624 ANGL= 32.9500349 |
| BOND= 0.0987056 IMPR= 0.8963814 |
*------------------------------------------------------------------------------*
*-- POWELL ------ step= 890 --- stepsize= 0.01000 --- energy evals= 20 -*
| E(poten)= 33.9451216 grad= 0.0002867 ANGL= 32.9500432 |
| BOND= 0.0986990 IMPR= 0.8963794 |
*------------------------------------------------------------------------------*
*-- POWELL ------ step= 900 --- stepsize= 0.01000 --- energy evals= 20 -*
| E(poten)= 33.9451213 grad= 0.0002646 ANGL= 32.9500474 |
| BOND= 0.0986986 IMPR= 0.8963753 |
*------------------------------------------------------------------------------*
*-- POWELL ------ step= 910 --- stepsize= 0.01000 --- energy evals= 20 -*
| E(poten)= 33.9451210 grad= 0.0002292 ANGL= 32.9500562 |
| BOND= 0.0986923 IMPR= 0.8963725 |
*------------------------------------------------------------------------------*
*-- POWELL ------ step= 920 --- stepsize= 0.01000 --- energy evals= 20 -*
| E(poten)= 33.9451208 grad= 0.0002431 ANGL= 32.9500521 |
| BOND= 0.0986916 IMPR= 0.8963770 |
*------------------------------------------------------------------------------*
*-- POWELL ------ step= 930 --- stepsize= 0.01000 --- energy evals= 20 -*
| E(poten)= 33.9451205 grad= 0.0002276 ANGL= 32.9500665 |
| BOND= 0.0986884 IMPR= 0.8963657 |
*------------------------------------------------------------------------------*
*-- POWELL ------ step= 940 --- stepsize= 0.01000 --- energy evals= 20 -*
| E(poten)= 33.9451203 grad= 0.0002514 ANGL= 32.9500793 |
| BOND= 0.0986867 IMPR= 0.8963542 |
*------------------------------------------------------------------------------*
*-- POWELL ------ step= 950 --- stepsize= 0.01000 --- energy evals= 20 -*
| E(poten)= 33.9451201 grad= 0.0002365 ANGL= 32.9500811 |
| BOND= 0.0986890 IMPR= 0.8963499 |
*------------------------------------------------------------------------------*
*-- POWELL ------ step= 960 --- stepsize= 0.01000 --- energy evals= 20 -*
| E(poten)= 33.9451198 grad= 0.0002364 ANGL= 32.9500896 |
| BOND= 0.0986864 IMPR= 0.8963439 |
*------------------------------------------------------------------------------*
*-- POWELL ------ step= 970 --- stepsize= 0.01000 --- energy evals= 20 -*
| E(poten)= 33.9451196 grad= 0.0002321 ANGL= 32.9500955 |
| BOND= 0.0986831 IMPR= 0.8963411 |
*------------------------------------------------------------------------------*
*-- POWELL ------ step= 980 --- stepsize= 0.01000 --- energy evals= 20 -*
| E(poten)= 33.9451194 grad= 0.0002250 ANGL= 32.9500917 |
| BOND= 0.0986818 IMPR= 0.8963460 |
*------------------------------------------------------------------------------*
*-- POWELL ------ step= 990 --- stepsize= 0.01000 --- energy evals= 20 -*
| E(poten)= 33.9451193 grad= 0.0001526 ANGL= 32.9500896 |
| BOND= 0.0986846 IMPR= 0.8963452 |
*------------------------------------------------------------------------------*
*-- POWELL ------ step= 1000 --- stepsize= 0.01000 --- energy evals= 20 -*
| E(poten)= 33.9451192 grad= 0.0001460 ANGL= 32.9500915 |
| BOND= 0.0986845 IMPR= 0.8963432 |
*------------------------------------------------------------------------------*
ponderosax.py(222): dyn.reset()
ponderosax.py(223): protocol.torsionTopology(dyn)
ponderosax.py(226): minc = IVM()
ponderosax.py(227): protocol.cartesianTopology(minc)
ponderosax.py(230): from simulationTools import AnnealIVM
ponderosax.py(231): init_t = 3500
ponderosax.py(232): final_t = 25
ponderosax.py(233): cool = AnnealIVM(initTemp = init_t,
ponderosax.py(234): finalTemp= final_t,
ponderosax.py(235): tempStep = 12.5,
ponderosax.py(236): ivm=dyn,
ponderosax.py(237): rampedParams = rampedParams)
ponderosax.py(242): def calcOneStructure(loopInfo):
ponderosax.py(307): from simulationTools import StructureLoop, FinalParams
ponderosax.py(308): StructureLoop(numStructures=100,
ponderosax.py(309): pdbTemplate="final_xplor_each_STRUCTURE.pdb",
ponderosax.py(311): structLoopAction=calcOneStructure,
ponderosax.py(313): doWriteStructures=True,
ponderosax.py(315): genViolationStats=True,
ponderosax.py(317): averagePotList=potList,
ponderosax.py(319): averageTopFraction=0.2,
ponderosax.py(321): averageContext=FinalParams(rampedParams),
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
ponderosax.py(323): averageFilename="final_xplor_ave.pdb",
ponderosax.py(325): averageFitSel="name CA or name C or name N or name O",
ponderosax.py(327): averageCompSel="not (name H* and not PSEUDO)").run()
StructureLoop: calculating structure 0
ponderosax.py(244): from monteCarlo import randomizeTorsions
ponderosax.py(245): randomizeTorsions(dyn)
ponderosax.py(246): protocol.fixupCovalentGeom(maxIters=100,useVDW=1)
ponderosax.py(250): if os.path.exists("aco.tbl"):
ponderosax.py(251): from torsionTools import setTorsionsFromTable
ponderosax.py(252): setTorsionsFromTable("aco.tbl")
ponderosax.py(255): from simulationTools import InitialParams
ponderosax.py(256): InitialParams( rampedParams )
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
ponderosax.py(257): InitialParams( highTempParams )
[stdin](1): execfile('./ponderosax.py')
__main__(2): ??
__main__(3): ??
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
ponderosax.py(260): protocol.initMinimize(dyn,potList=potList,
ponderosax.py(261): numSteps=50,printInterval=25)
ponderosax.py(262): dyn.run()
*-- POWELL ------ step= 0 --- stepsize= 0.01000 --- energy evals= 2 -*
| E(poten)= 9983.2648780 grad= 23.4805084 ANGL= 14.0320409 |
| BOND= 0.2052350 CDIH= 1338.0532837 HBDA= 0.0000000 |
| IMPR= 0.1177224 VDW= 1467.3589475 eefxpot= 0.0000000 |
| hbond= 1.4032900 noe= 7156.5664347 tDB= 5.5279238 |
*------------------------------------------------------------------------------*
*-- POWELL ------ step= 25 --- stepsize= 0.01000 --- energy evals= 62 -*
| E(poten)= 2470.3676468 grad= 7.3663816 ANGL= 21.2261392 |
| BOND= 3.0536368 CDIH= 65.8228830 HBDA= 9.0355767 |
| IMPR= 72.7164833 VDW= 1169.7901766 eefxpot= 0.0000000 |
| hbond= 7.9524724 noe= 1115.2007857 tDB= 5.5694930 |
*------------------------------------------------------------------------------*
*-- POWELL ------ step= 50 --- stepsize= 0.01000 --- energy evals= 58 -*
| E(poten)= 1977.9254004 grad= 4.2984119 ANGL= 15.3638003 |
| BOND= 1.0446942 CDIH= 12.9260112 HBDA= 2.3856729 |
| IMPR= 65.9674038 VDW= 1080.6642509 eefxpot= 0.0000000 |
| hbond= 1.4041126 noe= 792.5912204 tDB= 5.5782340 |
*------------------------------------------------------------------------------*
ponderosax.py(265): protocol.initDynamics(dyn,potList=potList,bathTemp=init_t,
ponderosax.py(266): initVelocities=1,finalTime=1000,numSteps=10000,printInterval=2000)
ponderosax.py(267): dyn.setETolerance(init_t/100) # used to det. stepsize. default: temp/1000
ponderosax.py(268): dyn.run()
*--- Dynamics ---- step= 0 ---- time= 0 ---- delta_t= 0.001 --*
| E(kin)+E(poten)= 4279.493 E(kin)= 2301.567 temperature= 3352.247 |
| E(poten)= 1977.9254004 grad= 4.2984119 ANGL= 15.3638003 |
| BOND= 1.0446942 CDIH= 12.9260112 HBDA= 2.3856729 |
| IMPR= 65.9674038 VDW= 1080.6642509 eefxpot= 0.0000000 |
| hbond= 1.4041126 noe= 792.5912204 tDB= 5.5782340 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step= 2000 ---- time= 17.684 ---- delta_t= 0.0083371 --*
| E(kin)+E(poten)= 4344.520 E(kin)= 2400.589 temperature= 3496.472 |
| E(poten)= 1943.9317564 grad= 8.8579993 ANGL= 22.6053953 |
| BOND= 4.9087135 CDIH= 70.2019076 HBDA= 2.2192158 |
| IMPR= 275.7880360 VDW= 993.5257245 eefxpot= 0.0000000 |
| hbond= 0.2175114 noe= 568.8810974 tDB= 5.5841548 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step= 4000 ---- time= 34.841 ---- delta_t= 0.0077169 --*
| E(kin)+E(poten)= 4112.792 E(kin)= 2417.001 temperature= 3520.376 |
| E(poten)= 1695.7918574 grad= 9.4200716 ANGL= 41.0697718 |
| BOND= 10.2557288 CDIH= 78.0578611 HBDA= 0.1960621 |
| IMPR= 241.7228495 VDW= 777.9836720 eefxpot= 0.0000000 |
| hbond= 0.9049276 noe= 539.9858108 tDB= 5.6151735 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step= 6000 ---- time= 51.974 ---- delta_t= 0.0087293 --*
| E(kin)+E(poten)= 4269.743 E(kin)= 2396.618 temperature= 3490.689 |
| E(poten)= 1873.1249849 grad= 8.7503283 ANGL= 46.2018645 |
| BOND= 4.7845396 CDIH= 55.2841776 HBDA= 0.6575046 |
| IMPR= 174.0533048 VDW= 1043.2031004 eefxpot= 0.0000000 |
| hbond= 8.6293059 noe= 534.6465916 tDB= 5.6645960 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step= 8000 ---- time= 69.37 ---- delta_t= 0.0079038 --*
| E(kin)+E(poten)= 4393.689 E(kin)= 2429.972 temperature= 3539.269 |
| E(poten)= 1963.7172616 grad= 8.3347060 ANGL= 28.4107260 |
| BOND= 9.6501234 CDIH= 60.3724651 HBDA= 5.9436030 |
| IMPR= 158.7006401 VDW= 963.4408379 eefxpot= 0.0000000 |
| hbond= 2.9196901 noe= 728.7193979 tDB= 5.5597780 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step= 10000 ---- time= 87.158 ---- delta_t= 0.010526 --*
| E(kin)+E(poten)= 3963.568 E(kin)= 2406.547 temperature= 3505.151 |
| E(poten)= 1557.0210779 grad= 8.4719183 ANGL= 42.2991728 |
| BOND= 5.9814301 CDIH= 61.1489458 HBDA= 3.4847945 |
| IMPR= 153.2614122 VDW= 774.8643451 eefxpot= 0.0000000 |
| hbond= 0.3029963 noe= 510.0572410 tDB= 5.6207400 |
*------------------------------------------------------------------------------*
ponderosax.py(271): protocol.initDynamics(dyn,potList=potList,bathTemp=init_t,
ponderosax.py(272): finalTime=40,numSteps=400,printInterval=200)
ponderosax.py(273): protocol.initNBond()
ponderosax.py(274): dyn.setETolerance( init_t/100 )
ponderosax.py(275): dyn.run()
*--- Dynamics ---- step= 0 ---- time= 0 ---- delta_t= 0.001 --*
| E(kin)+E(poten)= 103998.280 E(kin)= 2406.547 temperature= 3505.151 |
| E(poten)=101591.7324834 grad= 132.8671204 ANGL= 42.2991728 |
| BOND= 5.9814301 CDIH= 61.1489458 HBDA= 3.4847945 |
| IMPR= 153.2614122 VDW=100809.5757506 eefxpot= 0.0000000 |
| hbond= 0.3029963 noe= 510.0572410 tDB= 5.6207400 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step= 200 ---- time= 0.78319 ---- delta_t= 0.0085813 --*
| E(kin)+E(poten)= 11329.786 E(kin)= 2570.663 temperature= 3744.186 |
| E(poten)= 8759.1234065 grad= 40.2843189 ANGL= 16.4196827 |
| BOND= 2.5977331 CDIH= 350.0213008 HBDA= 0.0000000 |
| IMPR= 764.2372333 VDW= 6460.6728378 eefxpot= 0.0000000 |
| hbond= 72.3634706 noe= 1087.4996217 tDB= 5.3115264 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step= 400 ---- time= 2.916 ---- delta_t= 0.010728 --*
| E(kin)+E(poten)= 10106.668 E(kin)= 2427.319 temperature= 3535.406 |
| E(poten)= 7679.3484314 grad= 36.6160458 ANGL= 19.9197711 |
| BOND= 5.5676289 CDIH= 277.3232318 HBDA= 0.0000000 |
| IMPR= 632.1411806 VDW= 5282.2351143 eefxpot= 0.0000000 |
| hbond= 11.0137401 noe= 1445.8293922 tDB= 5.3183725 |
*------------------------------------------------------------------------------*
ponderosax.py(278): InitialParams( rampedParams )
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
ponderosax.py(281): protocol.initDynamics(dyn,potList=potList,bathTemp=init_t,initVelocities=1,
ponderosax.py(282): finalTime=30,numSteps=30000,printInterval=2000)
ponderosax.py(283): dyn.setETolerance( init_t/100 )
ponderosax.py(284): dyn.run()
*--- Dynamics ---- step= 0 ---- time= 0 ---- delta_t= 0.001 --*
| E(kin)+E(poten)= 4651.474 E(kin)= 2548.304 temperature= 3711.620 |
| E(poten)= 2103.1701017 grad= 16.2648214 ANGL= 19.9197711 |
| BOND= 5.5676289 CDIH= 277.3232318 HBDA= 0.0000000 |
| IMPR= 632.1411806 VDW= 0.0000000 eefxpot= -293.9432155 |
| hbond= 11.0137401 noe= 1445.8293922 tDB= 5.3183725 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step= 2000 ---- time= 19.146 ---- delta_t= 0.0088971 --*
| E(kin)+E(poten)= 3817.046 E(kin)= 2371.618 temperature= 3454.277 |
| E(poten)= 1445.4275111 grad= 13.2521618 ANGL= 48.2110278 |
| BOND= 2.8620855 CDIH= 128.6889647 HBDA= 1.6120602 |
| IMPR= 442.4116945 VDW= 0.0000000 eefxpot= 46.4262109 |
| hbond= 2.4661011 noe= 767.2879435 tDB= 5.4614230 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step= 3132 ---- time= 30.001 ---- delta_t= 0.0097472 --*
| E(kin)+E(poten)= 3951.837 E(kin)= 2433.098 temperature= 3543.822 |
| E(poten)= 1518.7392384 grad= 11.7701879 ANGL= 41.9424496 |
| BOND= 7.6739422 CDIH= 116.2638961 HBDA= 0.8687648 |
| IMPR= 305.3044792 VDW= 0.0000000 eefxpot= 56.0751871 |
| hbond= 27.0427921 noe= 958.0979327 tDB= 5.4697948 |
*------------------------------------------------------------------------------*
ponderosax.py(287): InitialParams( rampedParams )
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
ponderosax.py(290): protocol.initDynamics(dyn,potList=potList,
ponderosax.py(291): finalTime=0.4,numSteps=200,printInterval=200)
ponderosax.py(294): cool.run()
AnnealLoop: current temperature: 3500.00
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step= 0 ---- time= 0 ---- delta_t= 0.001 --*
| E(kin)+E(poten)= 3951.837 E(kin)= 2433.098 temperature= 3543.822 |
| E(poten)= 1518.7392384 grad= 11.7701879 ANGL= 41.9424496 |
| BOND= 7.6739422 CDIH= 116.2638961 HBDA= 0.8687648 |
| IMPR= 305.3044792 VDW= 0.0000000 eefxpot= 56.0751871 |
| hbond= 27.0427921 noe= 958.0979327 tDB= 5.4697948 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step= 105 ---- time= 0.4012 ---- delta_t= 0.0067189 --*
| E(kin)+E(poten)= 3912.338 E(kin)= 2417.208 temperature= 3520.679 |
| E(poten)= 1495.1303474 grad= 12.8382325 ANGL= 69.6910349 |
| BOND= 10.2960176 CDIH= 141.4430110 HBDA= 0.0000000 |
| IMPR= 248.6704518 VDW= 0.0000000 eefxpot= 24.1595009 |
| hbond= 11.7018530 noe= 983.6242337 tDB= 5.5442445 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 3487.50
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step= 0 ---- time= 0 ---- delta_t= 0.0067189 --*
| E(kin)+E(poten)= 3924.606 E(kin)= 2417.208 temperature= 3520.679 |
| E(poten)= 1507.3977471 grad= 12.8698991 ANGL= 69.9211199 |
| BOND= 10.2960176 CDIH= 141.4430110 HBDA= 0.0000000 |
| IMPR= 250.7386440 VDW= 0.0000000 eefxpot= 24.3604355 |
| hbond= 11.7018530 noe= 993.2529313 tDB= 5.6837349 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step= 70 ---- time= 0.4035 ---- delta_t= 0.0065476 --*
| E(kin)+E(poten)= 3991.166 E(kin)= 2385.605 temperature= 3474.648 |
| E(poten)= 1605.5609716 grad= 12.0532174 ANGL= 70.3355647 |
| BOND= 6.5117084 CDIH= 92.4668037 HBDA= 0.0297172 |
| IMPR= 400.4749617 VDW= 0.0000000 eefxpot= -5.0476235 |
| hbond= 21.4129155 noe= 1013.7418125 tDB= 5.6351114 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 3475.00
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step= 0 ---- time= 0 ---- delta_t= 0.0065476 --*
| E(kin)+E(poten)= 4004.752 E(kin)= 2385.605 temperature= 3474.648 |
| E(poten)= 1619.1468421 grad= 12.0976290 ANGL= 70.5677670 |
| BOND= 6.5117084 CDIH= 92.4668037 HBDA= 0.0297172 |
| IMPR= 403.8056434 VDW= 0.0000000 eefxpot= -5.0896037 |
| hbond= 21.4129155 noe= 1023.6650053 tDB= 5.7768853 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step= 69 ---- time= 0.40542 ---- delta_t= 0.0053532 --*
| E(kin)+E(poten)= 3968.647 E(kin)= 2413.125 temperature= 3514.732 |
| E(poten)= 1555.5216898 grad= 12.3188216 ANGL= 59.7186353 |
| BOND= 11.1509110 CDIH= 125.8998792 HBDA= 1.6255538 |
| IMPR= 334.4462758 VDW= 0.0000000 eefxpot= 28.7111576 |
| hbond= 3.6264491 noe= 984.5800696 tDB= 5.7627582 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 3462.50
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step= 0 ---- time= 0 ---- delta_t= 0.0053532 --*
| E(kin)+E(poten)= 3981.647 E(kin)= 2413.125 temperature= 3514.732 |
| E(poten)= 1568.5222171 grad= 12.3586833 ANGL= 59.9157914 |
| BOND= 11.1509110 CDIH= 125.8998792 HBDA= 1.6255538 |
| IMPR= 337.2278922 VDW= 0.0000000 eefxpot= 28.9499506 |
| hbond= 3.6264491 noe= 994.2180429 tDB= 5.9077468 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step= 68 ---- time= 0.4023 ---- delta_t= 0.0072997 --*
| E(kin)+E(poten)= 3952.734 E(kin)= 2381.525 temperature= 3468.706 |
| E(poten)= 1571.2091029 grad= 11.4194683 ANGL= 44.4146939 |
| BOND= 4.4905413 CDIH= 105.3060893 HBDA= 0.0000000 |
| IMPR= 351.8431099 VDW= 0.0000000 eefxpot= 39.2944755 |
| hbond= 9.8622320 noe= 1010.0837146 tDB= 5.9142463 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 3450.00
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step= 0 ---- time= 0 ---- delta_t= 0.0072997 --*
| E(kin)+E(poten)= 3966.170 E(kin)= 2381.525 temperature= 3468.706 |
| E(poten)= 1584.6453348 grad= 11.4615089 ANGL= 44.5613265 |
| BOND= 4.4905413 CDIH= 105.3060893 HBDA= 0.0000000 |
| IMPR= 354.7696473 VDW= 0.0000000 eefxpot= 39.6213165 |
| hbond= 9.8622320 noe= 1019.9711369 tDB= 6.0630449 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step= 67 ---- time= 0.40446 ---- delta_t= 0.0057714 --*
| E(kin)+E(poten)= 3965.554 E(kin)= 2372.234 temperature= 3455.173 |
| E(poten)= 1593.3204422 grad= 12.4088292 ANGL= 70.2948720 |
| BOND= 1.5830915 CDIH= 118.3041899 HBDA= 0.0000000 |
| IMPR= 325.3119294 VDW= 0.0000000 eefxpot= -43.0933840 |
| hbond= 26.0964311 noe= 1088.8022476 tDB= 6.0210646 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 3437.50
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step= 0 ---- time= 0 ---- delta_t= 0.0057714 --*
| E(kin)+E(poten)= 3978.943 E(kin)= 2372.234 temperature= 3455.173 |
| E(poten)= 1606.7089761 grad= 12.4497871 ANGL= 70.5269461 |
| BOND= 1.5830915 CDIH= 118.3041899 HBDA= 0.0000000 |
| IMPR= 328.0174963 VDW= 0.0000000 eefxpot= -43.4517847 |
| hbond= 26.0964311 noe= 1099.4600552 tDB= 6.1725508 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step= 65 ---- time= 0.40392 ---- delta_t= 0.0066697 --*
| E(kin)+E(poten)= 3962.527 E(kin)= 2343.773 temperature= 3413.721 |
| E(poten)= 1618.7536828 grad= 12.1024156 ANGL= 70.9617407 |
| BOND= 2.2443080 CDIH= 92.2512495 HBDA= 0.2890223 |
| IMPR= 394.0269763 VDW= 0.0000000 eefxpot= -33.4785457 |
| hbond= 4.0032626 noe= 1082.2826096 tDB= 6.1730596 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 3425.00
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step= 0 ---- time= 0 ---- delta_t= 0.0066697 --*
| E(kin)+E(poten)= 3976.510 E(kin)= 2343.773 temperature= 3413.721 |
| E(poten)= 1632.7364567 grad= 12.1467531 ANGL= 71.1960307 |
| BOND= 2.2443080 CDIH= 92.2512495 HBDA= 0.2890223 |
| IMPR= 397.3042242 VDW= 0.0000000 eefxpot= -33.7569975 |
| hbond= 4.0032626 noe= 1092.8769878 tDB= 6.3283691 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step= 63 ---- time= 0.40066 ---- delta_t= 0.0075083 --*
| E(kin)+E(poten)= 3913.835 E(kin)= 2366.419 temperature= 3446.704 |
| E(poten)= 1547.4160043 grad= 12.0317173 ANGL= 49.2920821 |
| BOND= 6.0309062 CDIH= 112.8710619 HBDA= 2.8019244 |
| IMPR= 346.6064674 VDW= 0.0000000 eefxpot= 32.7045692 |
| hbond= 16.1925083 noe= 974.5706686 tDB= 6.3458161 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 3412.50
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step= 0 ---- time= 0 ---- delta_t= 0.0075083 --*
| E(kin)+E(poten)= 3926.852 E(kin)= 2366.419 temperature= 3446.704 |
| E(poten)= 1560.4327378 grad= 12.0723019 ANGL= 49.4548107 |
| BOND= 6.0309062 CDIH= 112.8710619 HBDA= 2.8019244 |
| IMPR= 349.4889402 VDW= 0.0000000 eefxpot= 32.9765492 |
| hbond= 16.1925083 noe= 984.1105661 tDB= 6.5054708 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step= 65 ---- time= 0.40487 ---- delta_t= 0.0049932 --*
| E(kin)+E(poten)= 3901.639 E(kin)= 2355.350 temperature= 3430.582 |
| E(poten)= 1546.2894783 grad= 13.4398727 ANGL= 67.6658043 |
| BOND= 4.4712784 CDIH= 129.1089431 HBDA= 1.8248083 |
| IMPR= 326.1790807 VDW= 0.0000000 eefxpot= 54.7806202 |
| hbond= 28.4220800 noe= 927.3051669 tDB= 6.5316964 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 3400.00
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step= 0 ---- time= 0 ---- delta_t= 0.0049932 --*
| E(kin)+E(poten)= 3914.273 E(kin)= 2355.350 temperature= 3430.582 |
| E(poten)= 1558.9229925 grad= 13.4805099 ANGL= 67.8891992 |
| BOND= 4.4712784 CDIH= 129.1089431 HBDA= 1.8248083 |
| IMPR= 328.8920788 VDW= 0.0000000 eefxpot= 55.2362586 |
| hbond= 28.4220800 noe= 936.3823143 tDB= 6.6960318 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step= 75 ---- time= 0.40442 ---- delta_t= 0.006854 --*
| E(kin)+E(poten)= 3764.631 E(kin)= 2349.764 temperature= 3422.445 |
| E(poten)= 1414.8674364 grad= 11.8218069 ANGL= 53.8608523 |
| BOND= 3.2514306 CDIH= 132.3486355 HBDA= 0.0123931 |
| IMPR= 344.9176531 VDW= 0.0000000 eefxpot= -29.6156352 |
| hbond= 12.1883017 noe= 891.1891245 tDB= 6.7146809 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 3387.50
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step= 0 ---- time= 0 ---- delta_t= 0.006854 --*
| E(kin)+E(poten)= 3776.324 E(kin)= 2349.764 temperature= 3422.445 |
| E(poten)= 1426.5601815 grad= 11.8596290 ANGL= 54.0386759 |
| BOND= 3.2514306 CDIH= 132.3486355 HBDA= 0.0123931 |
| IMPR= 347.7864092 VDW= 0.0000000 eefxpot= -29.8619550 |
| hbond= 12.1883017 noe= 899.9126746 tDB= 6.8836158 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step= 63 ---- time= 0.40245 ---- delta_t= 0.0057247 --*
| E(kin)+E(poten)= 3816.239 E(kin)= 2316.660 temperature= 3374.230 |
| E(poten)= 1499.5785959 grad= 13.0411776 ANGL= 79.7876981 |
| BOND= 6.6272600 CDIH= 100.6224598 HBDA= 1.5179518 |
| IMPR= 378.7634361 VDW= 0.0000000 eefxpot= 15.6556074 |
| hbond= 5.0957908 noe= 904.6226214 tDB= 6.8857707 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 3375.00
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step= 0 ---- time= 0 ---- delta_t= 0.0057247 --*
| E(kin)+E(poten)= 3828.811 E(kin)= 2316.660 temperature= 3374.230 |
| E(poten)= 1512.1511367 grad= 13.0895597 ANGL= 80.0511053 |
| BOND= 6.6272600 CDIH= 100.6224598 HBDA= 1.5179518 |
| IMPR= 381.9137250 VDW= 0.0000000 eefxpot= 15.7858198 |
| hbond= 5.0957908 noe= 913.4780125 tDB= 7.0590119 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step= 64 ---- time= 0.4061 ---- delta_t= 0.0076566 --*
| E(kin)+E(poten)= 3727.607 E(kin)= 2328.258 temperature= 3391.122 |
| E(poten)= 1399.3488362 grad= 12.6807443 ANGL= 39.7263593 |
| BOND= 10.3717704 CDIH= 119.4543537 HBDA= 0.0345119 |
| IMPR= 283.1346969 VDW= 0.0000000 eefxpot= 58.7516249 |
| hbond= 10.2974523 noe= 870.5147872 tDB= 7.0632796 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 3362.50
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step= 0 ---- time= 0 ---- delta_t= 0.0076566 --*
| E(kin)+E(poten)= 3739.280 E(kin)= 2328.258 temperature= 3391.122 |
| E(poten)= 1411.0221399 grad= 12.7205761 ANGL= 39.8575204 |
| BOND= 10.3717704 CDIH= 119.4543537 HBDA= 0.0345119 |
| IMPR= 285.4894744 VDW= 0.0000000 eefxpot= 59.2402511 |
| hbond= 10.2974523 noe= 879.0358169 tDB= 7.2409888 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step= 62 ---- time= 0.40272 ---- delta_t= 0.0054806 --*
| E(kin)+E(poten)= 3753.705 E(kin)= 2301.654 temperature= 3352.374 |
| E(poten)= 1452.0508670 grad= 12.8189960 ANGL= 66.5248145 |
| BOND= 6.0534962 CDIH= 112.2479078 HBDA= 0.1180495 |
| IMPR= 367.9508544 VDW= 0.0000000 eefxpot= 3.3879930 |
| hbond= 28.5452270 noe= 859.9848030 tDB= 7.2377215 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 3350.00
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step= 0 ---- time= 0 ---- delta_t= 0.0054806 --*
| E(kin)+E(poten)= 3765.614 E(kin)= 2301.654 temperature= 3352.374 |
| E(poten)= 1463.9591430 grad= 12.8652720 ANGL= 66.7444368 |
| BOND= 6.0534962 CDIH= 112.2479078 HBDA= 0.1180495 |
| IMPR= 371.0109840 VDW= 0.0000000 eefxpot= 3.4161699 |
| hbond= 28.5452270 noe= 868.4030552 tDB= 7.4198165 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step= 61 ---- time= 0.40571 ---- delta_t= 0.008214 --*
| E(kin)+E(poten)= 3755.407 E(kin)= 2333.042 temperature= 3398.090 |
| E(poten)= 1422.3648671 grad= 12.4459192 ANGL= 28.4436294 |
| BOND= 1.5900864 CDIH= 145.0359099 HBDA= 0.0000000 |
| IMPR= 378.5634270 VDW= 0.0000000 eefxpot= -33.4484562 |
| hbond= 14.3651631 noe= 880.4237358 tDB= 7.3913717 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 3337.50
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step= 0 ---- time= 0 ---- delta_t= 0.008214 --*
| E(kin)+E(poten)= 3767.175 E(kin)= 2333.042 temperature= 3398.090 |
| E(poten)= 1434.1335270 grad= 12.4800374 ANGL= 28.5375306 |
| BOND= 1.5900864 CDIH= 145.0359099 HBDA= 0.0000000 |
| IMPR= 381.7122412 VDW= 0.0000000 eefxpot= -33.7266738 |
| hbond= 14.3651631 noe= 889.0419367 tDB= 7.5773327 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step= 58 ---- time= 0.40396 ---- delta_t= 0.0071998 --*
| E(kin)+E(poten)= 3743.434 E(kin)= 2305.922 temperature= 3358.589 |
| E(poten)= 1437.5125870 grad= 12.7811702 ANGL= 57.9222094 |
| BOND= 2.8186780 CDIH= 127.0723918 HBDA= 0.0000000 |
| IMPR= 347.2146495 VDW= 0.0000000 eefxpot= -11.6476622 |
| hbond= 28.4457793 noe= 878.0724755 tDB= 7.6140657 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 3325.00
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step= 0 ---- time= 0 ---- delta_t= 0.0071998 --*
| E(kin)+E(poten)= 3755.203 E(kin)= 2305.922 temperature= 3358.589 |
| E(poten)= 1449.2815515 grad= 12.8243066 ANGL= 58.1134376 |
| BOND= 2.8186780 CDIH= 127.0723918 HBDA= 0.0000000 |
| IMPR= 350.1022696 VDW= 0.0000000 eefxpot= -11.7445303 |
| hbond= 28.4457793 noe= 886.6678926 tDB= 7.8056330 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step= 61 ---- time= 0.40434 ---- delta_t= 0.0053121 --*
| E(kin)+E(poten)= 3656.982 E(kin)= 2266.742 temperature= 3301.524 |
| E(poten)= 1390.2393774 grad= 13.1447618 ANGL= 51.1439195 |
| BOND= 7.9074806 CDIH= 126.6098330 HBDA= 0.0000000 |
| IMPR= 349.7052718 VDW= 0.0000000 eefxpot= -19.0316792 |
| hbond= 2.8073016 noe= 863.3890864 tDB= 7.7081638 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 3312.50
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step= 0 ---- time= 0 ---- delta_t= 0.0053121 --*
| E(kin)+E(poten)= 3668.546 E(kin)= 2266.742 temperature= 3301.524 |
| E(poten)= 1401.8039915 grad= 13.1893158 ANGL= 51.3127753 |
| BOND= 7.9074806 CDIH= 126.6098330 HBDA= 0.0000000 |
| IMPR= 352.6139080 VDW= 0.0000000 eefxpot= -19.1899732 |
| hbond= 2.8073016 noe= 871.8405724 tDB= 7.9020938 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step= 70 ---- time= 0.40443 ---- delta_t= 0.0054652 --*
| E(kin)+E(poten)= 3658.038 E(kin)= 2290.356 temperature= 3335.918 |
| E(poten)= 1367.6823458 grad= 11.2672842 ANGL= 52.9292959 |
| BOND= 7.5832552 CDIH= 66.0339078 HBDA= 1.2934204 |
| IMPR= 408.7868121 VDW= 0.0000000 eefxpot= -31.1139900 |
| hbond= 31.5060985 noe= 822.8196836 tDB= 7.8438622 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 3300.00
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step= 0 ---- time= 0 ---- delta_t= 0.0054652 --*
| E(kin)+E(poten)= 3669.606 E(kin)= 2290.356 temperature= 3335.918 |
| E(poten)= 1379.2499515 grad= 11.3153429 ANGL= 53.1040380 |
| BOND= 7.5832552 CDIH= 66.0339078 HBDA= 1.2934204 |
| IMPR= 412.1866056 VDW= 0.0000000 eefxpot= -31.3727584 |
| hbond= 31.5060985 noe= 830.8741746 tDB= 8.0412098 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step= 73 ---- time= 0.40184 ---- delta_t= 0.005602 --*
| E(kin)+E(poten)= 3452.713 E(kin)= 2295.943 temperature= 3344.055 |
| E(poten)= 1156.7701909 grad= 10.7550256 ANGL= 42.4517433 |
| BOND= 0.9924174 CDIH= 99.3897849 HBDA= 0.9454426 |
| IMPR= 273.7579160 VDW= 0.0000000 eefxpot= -51.9211686 |
| hbond= 3.9824858 noe= 779.0793268 tDB= 8.0922427 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 3287.50
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step= 0 ---- time= 0 ---- delta_t= 0.005602 --*
| E(kin)+E(poten)= 3462.528 E(kin)= 2295.943 temperature= 3344.055 |
| E(poten)= 1166.5850961 grad= 10.7892827 ANGL= 42.5918965 |
| BOND= 0.9924174 CDIH= 99.3897849 HBDA= 0.9454426 |
| IMPR= 276.0348660 VDW= 0.0000000 eefxpot= -52.3530169 |
| hbond= 3.9824858 noe= 786.7053827 tDB= 8.2958372 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step= 72 ---- time= 0.40133 ---- delta_t= 0.0050054 --*
| E(kin)+E(poten)= 3637.782 E(kin)= 2230.032 temperature= 3248.056 |
| E(poten)= 1407.7498634 grad= 13.3977413 ANGL= 60.9637784 |
| BOND= 8.7337339 CDIH= 144.1385360 HBDA= 7.0366434 |
| IMPR= 373.1308915 VDW= 0.0000000 eefxpot= -5.4917295 |
| hbond= 5.0194945 noe= 805.8464745 tDB= 8.3720408 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 3275.00
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step= 0 ---- time= 0 ---- delta_t= 0.0050054 --*
| E(kin)+E(poten)= 3649.140 E(kin)= 2230.032 temperature= 3248.056 |
| E(poten)= 1419.1076789 grad= 13.4381277 ANGL= 61.1650491 |
| BOND= 8.7337339 CDIH= 144.1385360 HBDA= 7.0366434 |
| IMPR= 376.2340465 VDW= 0.0000000 eefxpot= -5.5374016 |
| hbond= 5.0194945 noe= 813.7348997 tDB= 8.5826775 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step= 78 ---- time= 0.40607 ---- delta_t= 0.0064242 --*
| E(kin)+E(poten)= 3559.969 E(kin)= 2285.734 temperature= 3329.185 |
| E(poten)= 1274.2356407 grad= 12.2754634 ANGL= 37.1645525 |
| BOND= 0.6130088 CDIH= 146.7978298 HBDA= 0.0000030 |
| IMPR= 290.7099143 VDW= 0.0000000 eefxpot= 18.9347589 |
| hbond= 27.7089625 noe= 743.7716798 tDB= 8.5349310 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 3262.50
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step= 0 ---- time= 0 ---- delta_t= 0.0064242 --*
| E(kin)+E(poten)= 3570.163 E(kin)= 2285.734 temperature= 3329.185 |
| E(poten)= 1284.4293300 grad= 12.3142336 ANGL= 37.2872495 |
| BOND= 0.6130088 CDIH= 146.7978298 HBDA= 0.0000030 |
| IMPR= 293.1279576 VDW= 0.0000000 eefxpot= 19.0922529 |
| hbond= 27.7089625 noe= 751.0524039 tDB= 8.7496619 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step= 62 ---- time= 0.40464 ---- delta_t= 0.0074825 --*
| E(kin)+E(poten)= 3563.488 E(kin)= 2265.642 temperature= 3299.921 |
| E(poten)= 1297.8459537 grad= 13.0784274 ANGL= 62.2525134 |
| BOND= 4.6692823 CDIH= 125.5170728 HBDA= 0.1580623 |
| IMPR= 394.1911623 VDW= 0.0000000 eefxpot= -37.8656593 |
| hbond= 6.7616067 noe= 733.3511952 tDB= 8.8107179 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 3250.00
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step= 0 ---- time= 0 ---- delta_t= 0.0074825 --*
| E(kin)+E(poten)= 3574.057 E(kin)= 2265.642 temperature= 3299.921 |
| E(poten)= 1308.4151674 grad= 13.1243697 ANGL= 62.4580333 |
| BOND= 4.6692823 CDIH= 125.5170728 HBDA= 0.1580623 |
| IMPR= 397.4694932 VDW= 0.0000000 eefxpot= -38.1805729 |
| hbond= 6.7616067 noe= 740.5297995 tDB= 9.0323901 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step= 62 ---- time= 0.40003 ---- delta_t= 0.0068911 --*
| E(kin)+E(poten)= 3600.619 E(kin)= 2232.994 temperature= 3252.369 |
| E(poten)= 1367.6249409 grad= 12.9991601 ANGL= 53.3154260 |
| BOND= 1.3594097 CDIH= 153.7585776 HBDA= 0.0000000 |
| IMPR= 373.5649498 VDW= 0.0000000 eefxpot= 10.4348746 |
| hbond= 33.6101526 noe= 732.5361289 tDB= 9.0454217 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 3237.50
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step= 0 ---- time= 0 ---- delta_t= 0.0068911 --*
| E(kin)+E(poten)= 3611.387 E(kin)= 2232.994 temperature= 3252.369 |
| E(poten)= 1378.3928987 grad= 13.0460173 ANGL= 53.4914484 |
| BOND= 1.3594097 CDIH= 153.7585776 HBDA= 0.0000000 |
| IMPR= 376.6720718 VDW= 0.0000000 eefxpot= 10.5216666 |
| hbond= 33.6101526 noe= 739.7065727 tDB= 9.2729993 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step= 65 ---- time= 0.40063 ---- delta_t= 0.0058878 --*
| E(kin)+E(poten)= 3545.628 E(kin)= 2198.383 temperature= 3201.959 |
| E(poten)= 1347.2448783 grad= 14.2535401 ANGL= 80.1271371 |
| BOND= 6.8447459 CDIH= 174.7805193 HBDA= 0.0000000 |
| IMPR= 377.1565908 VDW= 0.0000000 eefxpot= -55.9487121 |
| hbond= 2.6098965 noe= 752.5120679 tDB= 9.1626329 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 3225.00
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step= 0 ---- time= 0 ---- delta_t= 0.0058878 --*
| E(kin)+E(poten)= 3556.161 E(kin)= 2198.383 temperature= 3201.959 |
| E(poten)= 1357.7777339 grad= 14.2944482 ANGL= 80.3916685 |
| BOND= 6.8447459 CDIH= 174.7805193 HBDA= 0.0000000 |
| IMPR= 380.2933820 VDW= 0.0000000 eefxpot= -56.4140346 |
| hbond= 2.6098965 noe= 759.8783994 tDB= 9.3931569 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step= 71 ---- time= 0.40488 ---- delta_t= 0.0071119 --*
| E(kin)+E(poten)= 3578.861 E(kin)= 2235.850 temperature= 3256.529 |
| E(poten)= 1343.0108587 grad= 12.3635793 ANGL= 60.3169501 |
| BOND= 8.5114794 CDIH= 113.2428358 HBDA= 0.1513696 |
| IMPR= 400.4064752 VDW= 0.0000000 eefxpot= -46.1875641 |
| hbond= 3.5635623 noe= 793.5196235 tDB= 9.4861267 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 3212.50
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step= 0 ---- time= 0 ---- delta_t= 0.0071119 --*
| E(kin)+E(poten)= 3590.012 E(kin)= 2235.850 temperature= 3256.529 |
| E(poten)= 1354.1619704 grad= 12.4090912 ANGL= 60.5160842 |
| BOND= 8.5114794 CDIH= 113.2428358 HBDA= 0.1513696 |
| IMPR= 403.7365301 VDW= 0.0000000 eefxpot= -46.5716915 |
| hbond= 3.5635623 noe= 801.2870089 tDB= 9.7247916 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step= 62 ---- time= 0.40679 ---- delta_t= 0.0071384 --*
| E(kin)+E(poten)= 3658.551 E(kin)= 2212.808 temperature= 3222.968 |
| E(poten)= 1445.7436799 grad= 14.0142732 ANGL= 63.5980327 |
| BOND= 15.5241987 CDIH= 157.6084612 HBDA= 0.8593606 |
| IMPR= 402.6919136 VDW= 0.0000000 eefxpot= -60.1518870 |
| hbond= 12.6355726 noe= 843.1978737 tDB= 9.7801537 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 3200.00
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step= 0 ---- time= 0 ---- delta_t= 0.0071384 --*
| E(kin)+E(poten)= 3670.111 E(kin)= 2212.808 temperature= 3222.968 |
| E(poten)= 1457.3029848 grad= 14.0523042 ANGL= 63.8080009 |
| BOND= 15.5241987 CDIH= 157.6084612 HBDA= 0.8593606 |
| IMPR= 406.0413112 VDW= 0.0000000 eefxpot= -60.6522015 |
| hbond= 12.6355726 noe= 851.4520647 tDB= 10.0262163 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step= 64 ---- time= 0.40063 ---- delta_t= 0.0078104 --*
| E(kin)+E(poten)= 3683.641 E(kin)= 2234.356 temperature= 3254.354 |
| E(poten)= 1449.2849627 grad= 11.3786724 ANGL= 50.2298364 |
| BOND= 8.1903410 CDIH= 62.1045824 HBDA= 0.0737757 |
| IMPR= 436.2993942 VDW= 0.0000000 eefxpot= 4.6927331 |
| hbond= 14.7332011 noe= 862.9072042 tDB= 10.0538946 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 3187.50
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step= 0 ---- time= 0 ---- delta_t= 0.0078104 --*
| E(kin)+E(poten)= 3696.174 E(kin)= 2234.356 temperature= 3254.354 |
| E(poten)= 1461.8179602 grad= 11.4329607 ANGL= 50.3956576 |
| BOND= 8.1903410 CDIH= 62.1045824 HBDA= 0.0737757 |
| IMPR= 439.9280726 VDW= 0.0000000 eefxpot= 4.7317623 |
| hbond= 14.7332011 noe= 871.3537231 tDB= 10.3068444 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step= 64 ---- time= 0.4054 ---- delta_t= 0.0069549 --*
| E(kin)+E(poten)= 3534.672 E(kin)= 2237.739 temperature= 3259.281 |
| E(poten)= 1296.9328883 grad= 11.5864265 ANGL= 24.8396945 |
| BOND= 2.0286924 CDIH= 103.9069148 HBDA= 0.0000000 |
| IMPR= 399.5598585 VDW= 0.0000000 eefxpot= -77.9157127 |
| hbond= 1.4556648 noe= 832.9194832 tDB= 10.1382928 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 3175.00
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step= 0 ---- time= 0 ---- delta_t= 0.0069549 --*
| E(kin)+E(poten)= 3545.837 E(kin)= 2237.739 temperature= 3259.281 |
| E(poten)= 1308.0985056 grad= 11.6305520 ANGL= 24.9217012 |
| BOND= 2.0286924 CDIH= 103.9069148 HBDA= 0.0000000 |
| IMPR= 402.8831763 VDW= 0.0000000 eefxpot= -78.5637725 |
| hbond= 1.4556648 noe= 841.0727635 tDB= 10.3933650 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step= 62 ---- time= 0.40143 ---- delta_t= 0.0070542 --*
| E(kin)+E(poten)= 3760.841 E(kin)= 2191.413 temperature= 3191.807 |
| E(poten)= 1569.4281251 grad= 14.3983475 ANGL= 43.6582063 |
| BOND= 2.8959044 CDIH= 179.1604750 HBDA= 7.1659479 |
| IMPR= 526.2913140 VDW= 0.0000000 eefxpot= -56.5316596 |
| hbond= 13.6109775 noe= 842.7264742 tDB= 10.4504853 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 3162.50
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step= 0 ---- time= 0 ---- delta_t= 0.0070542 --*
| E(kin)+E(poten)= 3773.405 E(kin)= 2191.413 temperature= 3191.807 |
| E(poten)= 1581.9914260 grad= 14.4432379 ANGL= 43.8023478 |
| BOND= 2.8959044 CDIH= 179.1604750 HBDA= 7.1659479 |
| IMPR= 530.6682490 VDW= 0.0000000 eefxpot= -57.0018087 |
| hbond= 13.6109775 noe= 850.9759217 tDB= 10.7134115 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step= 62 ---- time= 0.40095 ---- delta_t= 0.0066054 --*
| E(kin)+E(poten)= 3742.549 E(kin)= 2163.023 temperature= 3150.456 |
| E(poten)= 1579.5268749 grad= 13.3755547 ANGL= 71.5579688 |
| BOND= 5.7205103 CDIH= 136.9954013 HBDA= 0.0000000 |
| IMPR= 458.8436585 VDW= 0.0000000 eefxpot= -86.8152541 |
| hbond= 42.8391783 noe= 939.6460208 tDB= 10.7393909 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 3150.00
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step= 0 ---- time= 0 ---- delta_t= 0.0066054 --*
| E(kin)+E(poten)= 3755.348 E(kin)= 2163.023 temperature= 3150.456 |
| E(poten)= 1592.3255489 grad= 13.4244215 ANGL= 71.7942156 |
| BOND= 5.7205103 CDIH= 136.9954013 HBDA= 0.0000000 |
| IMPR= 462.6601064 VDW= 0.0000000 eefxpot= -87.5373429 |
| hbond= 42.8391783 noe= 948.8438926 tDB= 11.0095872 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step= 64 ---- time= 0.4035 ---- delta_t= 0.0077 --*
| E(kin)+E(poten)= 3594.507 E(kin)= 2172.705 temperature= 3164.558 |
| E(poten)= 1421.8022571 grad= 13.4785372 ANGL= 66.7699886 |
| BOND= 11.2782089 CDIH= 170.3155339 HBDA= 0.0000000 |
| IMPR= 300.3927796 VDW= 0.0000000 eefxpot= -62.2786278 |
| hbond= 8.4458761 noe= 915.8251500 tDB= 11.0533477 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 3137.50
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step= 0 ---- time= 0 ---- delta_t= 0.0077 --*
| E(kin)+E(poten)= 3605.951 E(kin)= 2172.705 temperature= 3164.558 |
| E(poten)= 1433.2461516 grad= 13.5150735 ANGL= 66.9904180 |
| BOND= 11.2782089 CDIH= 170.3155339 HBDA= 0.0000000 |
| IMPR= 302.8911833 VDW= 0.0000000 eefxpot= -62.7966068 |
| hbond= 8.4458761 noe= 924.7900959 tDB= 11.3314423 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step= 61 ---- time= 0.40063 ---- delta_t= 0.0063085 --*
| E(kin)+E(poten)= 3563.182 E(kin)= 2178.055 temperature= 3172.351 |
| E(poten)= 1385.1265475 grad= 11.7115647 ANGL= 76.3063679 |
| BOND= 1.3202823 CDIH= 84.2675705 HBDA= 1.0856319 |
| IMPR= 429.4176776 VDW= 0.0000000 eefxpot= -78.9317058 |
| hbond= 7.2294832 noe= 853.1012891 tDB= 11.3299508 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 3125.00
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step= 0 ---- time= 0 ---- delta_t= 0.0063085 --*
| E(kin)+E(poten)= 3574.984 E(kin)= 2178.055 temperature= 3172.351 |
| E(poten)= 1396.9292146 grad= 11.7620729 ANGL= 76.5583006 |
| BOND= 1.3202823 CDIH= 84.2675705 HBDA= 1.0856319 |
| IMPR= 432.9891195 VDW= 0.0000000 eefxpot= -79.5881763 |
| hbond= 7.2294832 noe= 861.4519970 tDB= 11.6150058 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step= 62 ---- time= 0.40264 ---- delta_t= 0.0072621 --*
| E(kin)+E(poten)= 3521.711 E(kin)= 2162.586 temperature= 3149.821 |
| E(poten)= 1359.1240585 grad= 12.6277006 ANGL= 56.4836429 |
| BOND= 2.8472558 CDIH= 111.6798801 HBDA= 1.9809265 |
| IMPR= 369.4733295 VDW= 0.0000000 eefxpot= -42.3321495 |
| hbond= 18.5728742 noe= 828.8092815 tDB= 11.6090174 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 3112.50
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step= 0 ---- time= 0 ---- delta_t= 0.0072621 --*
| E(kin)+E(poten)= 3533.023 E(kin)= 2162.586 temperature= 3149.821 |
| E(poten)= 1370.4366057 grad= 12.6751667 ANGL= 56.6701165 |
| BOND= 2.8472558 CDIH= 111.6798801 HBDA= 1.9809265 |
| IMPR= 372.5462317 VDW= 0.0000000 eefxpot= -42.6842251 |
| hbond= 18.5728742 noe= 836.9224537 tDB= 11.9010922 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step= 66 ---- time= 0.40404 ---- delta_t= 0.0060666 --*
| E(kin)+E(poten)= 3460.074 E(kin)= 2134.939 temperature= 3109.553 |
| E(poten)= 1325.1342119 grad= 12.8837508 ANGL= 50.3364771 |
| BOND= 2.7783595 CDIH= 110.9164162 HBDA= 0.0235115 |
| IMPR= 338.4678239 VDW= 0.0000000 eefxpot= -25.6395670 |
| hbond= 10.4891287 noe= 826.0206866 tDB= 11.7413755 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 3100.00
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step= 0 ---- time= 0 ---- delta_t= 0.0060666 --*
| E(kin)+E(poten)= 3471.223 E(kin)= 2134.939 temperature= 3109.553 |
| E(poten)= 1336.2833202 grad= 12.9338638 ANGL= 50.5026552 |
| BOND= 2.7783595 CDIH= 110.9164162 HBDA= 0.0235115 |
| IMPR= 341.2829367 VDW= 0.0000000 eefxpot= -25.8528171 |
| hbond= 10.4891287 noe= 834.1063489 tDB= 12.0367807 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step= 62 ---- time= 0.40466 ---- delta_t= 0.0054407 --*
| E(kin)+E(poten)= 3512.897 E(kin)= 2155.305 temperature= 3139.216 |
| E(poten)= 1357.5921724 grad= 11.9102750 ANGL= 48.1571564 |
| BOND= 3.6509606 CDIH= 89.4253738 HBDA= 2.0290861 |
| IMPR= 413.2840592 VDW= 0.0000000 eefxpot= -60.6031078 |
| hbond= 6.8384099 noe= 842.7301254 tDB= 12.0801088 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 3087.50
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step= 0 ---- time= 0 ---- delta_t= 0.0054407 --*
| E(kin)+E(poten)= 3524.543 E(kin)= 2155.305 temperature= 3139.216 |
| E(poten)= 1369.2374679 grad= 11.9604868 ANGL= 48.3161476 |
| BOND= 3.6509606 CDIH= 89.4253738 HBDA= 2.0290861 |
| IMPR= 416.7213000 VDW= 0.0000000 eefxpot= -61.1071376 |
| hbond= 6.8384099 noe= 850.9792912 tDB= 12.3840363 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step= 67 ---- time= 0.40144 ---- delta_t= 0.0052121 --*
| E(kin)+E(poten)= 3527.430 E(kin)= 2134.397 temperature= 3108.762 |
| E(poten)= 1393.0335519 grad= 13.1785976 ANGL= 65.4739444 |
| BOND= 5.2638345 CDIH= 151.0746420 HBDA= 2.8277716 |
| IMPR= 392.5369675 VDW= 0.0000000 eefxpot= -121.2326474 |
| hbond= 35.9874991 noe= 848.6909485 tDB= 12.4105917 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 3075.00
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step= 0 ---- time= 0 ---- delta_t= 0.0052121 --*
| E(kin)+E(poten)= 3538.523 E(kin)= 2134.397 temperature= 3108.762 |
| E(poten)= 1404.1262322 grad= 13.2208397 ANGL= 65.6901004 |
| BOND= 5.2638345 CDIH= 151.0746420 HBDA= 2.8277716 |
| IMPR= 395.8016081 VDW= 0.0000000 eefxpot= -122.2409117 |
| hbond= 35.9874991 noe= 856.9988539 tDB= 12.7228343 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step= 69 ---- time= 0.40609 ---- delta_t= 0.0068539 --*
| E(kin)+E(poten)= 3529.935 E(kin)= 2125.052 temperature= 3095.152 |
| E(poten)= 1404.8829797 grad= 14.3282509 ANGL= 86.7980996 |
| BOND= 6.4320572 CDIH= 125.2622700 HBDA= 2.5854050 |
| IMPR= 421.3576962 VDW= 0.0000000 eefxpot= -65.6739843 |
| hbond= 9.8587222 noe= 805.5783031 tDB= 12.6844108 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 3062.50
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step= 0 ---- time= 0 ---- delta_t= 0.0068539 --*
| E(kin)+E(poten)= 3541.385 E(kin)= 2125.052 temperature= 3095.152 |
| E(poten)= 1416.3325984 grad= 14.3760377 ANGL= 87.0846629 |
| BOND= 6.4320572 CDIH= 125.2622700 HBDA= 2.5854050 |
| IMPR= 424.8623786 VDW= 0.0000000 eefxpot= -66.2202339 |
| hbond= 9.8587222 noe= 813.4637949 tDB= 13.0035415 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step= 64 ---- time= 0.40337 ---- delta_t= 0.006755 --*
| E(kin)+E(poten)= 3547.157 E(kin)= 2094.653 temperature= 3050.875 |
| E(poten)= 1452.5044972 grad= 14.0148725 ANGL= 71.8186619 |
| BOND= 5.6868734 CDIH= 123.5699927 HBDA= 3.2483483 |
| IMPR= 405.6600007 VDW= 0.0000000 eefxpot= -32.1533754 |
| hbond= 8.7147477 noe= 852.8025393 tDB= 13.1567087 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 3050.00
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step= 0 ---- time= 0 ---- delta_t= 0.006755 --*
| E(kin)+E(poten)= 3559.180 E(kin)= 2094.653 temperature= 3050.875 |
| E(poten)= 1464.5272012 grad= 14.0646724 ANGL= 72.0557744 |
| BOND= 5.6868734 CDIH= 123.5699927 HBDA= 3.2483483 |
| IMPR= 409.0339081 VDW= 0.0000000 eefxpot= -32.4207977 |
| hbond= 8.7147477 noe= 861.1506313 tDB= 13.4877229 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step= 65 ---- time= 0.40199 ---- delta_t= 0.0059349 --*
| E(kin)+E(poten)= 3426.895 E(kin)= 2088.909 temperature= 3042.509 |
| E(poten)= 1337.9866984 grad= 14.8958761 ANGL= 35.8330837 |
| BOND= 25.0137840 CDIH= 125.1495344 HBDA= 10.6124402 |
| IMPR= 343.9118382 VDW= 0.0000000 eefxpot= -68.2645384 |
| hbond= 12.9320077 noe= 839.4093551 tDB= 13.3891934 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 3037.50
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step= 0 ---- time= 0 ---- delta_t= 0.0059349 --*
| E(kin)+E(poten)= 3437.860 E(kin)= 2088.909 temperature= 3042.509 |
| E(poten)= 1348.9508908 grad= 14.9421377 ANGL= 35.9513808 |
| BOND= 25.0137840 CDIH= 125.1495344 HBDA= 10.6124402 |
| IMPR= 346.7720698 VDW= 0.0000000 eefxpot= -68.8322780 |
| hbond= 12.9320077 noe= 847.6258946 tDB= 13.7260572 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step= 64 ---- time= 0.40046 ---- delta_t= 0.0073317 --*
| E(kin)+E(poten)= 3415.065 E(kin)= 2097.479 temperature= 3054.991 |
| E(poten)= 1317.5862466 grad= 13.0551542 ANGL= 48.6649974 |
| BOND= 8.1472944 CDIH= 138.9203709 HBDA= 0.0586874 |
| IMPR= 356.3948194 VDW= 0.0000000 eefxpot= -67.8725430 |
| hbond= 2.4655526 noe= 817.1912427 tDB= 13.6158248 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 3025.00
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step= 0 ---- time= 0 ---- delta_t= 0.0073317 --*
| E(kin)+E(poten)= 3425.967 E(kin)= 2097.479 temperature= 3054.991 |
| E(poten)= 1328.4885287 grad= 13.0943535 ANGL= 48.8256668 |
| BOND= 8.1472944 CDIH= 138.9203709 HBDA= 0.0586874 |
| IMPR= 359.3590794 VDW= 0.0000000 eefxpot= -68.4370626 |
| hbond= 2.4655526 noe= 825.1905515 tDB= 13.9583883 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step= 68 ---- time= 0.40578 ---- delta_t= 0.0059997 --*
| E(kin)+E(poten)= 3509.902 E(kin)= 2038.397 temperature= 2968.938 |
| E(poten)= 1471.5055220 grad= 15.6274856 ANGL= 62.0132925 |
| BOND= 9.2841920 CDIH= 206.8914502 HBDA= 1.3531285 |
| IMPR= 420.4659084 VDW= 0.0000000 eefxpot= -64.5127010 |
| hbond= 27.1187797 noe= 794.7921337 tDB= 14.0993379 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 3012.50
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step= 0 ---- time= 0 ---- delta_t= 0.0059997 --*
| E(kin)+E(poten)= 3521.202 E(kin)= 2038.397 temperature= 2968.938 |
| E(poten)= 1482.8054240 grad= 15.6718179 ANGL= 62.2180284 |
| BOND= 9.2841920 CDIH= 206.8914502 HBDA= 1.3531285 |
| IMPR= 423.9627674 VDW= 0.0000000 eefxpot= -65.0492292 |
| hbond= 27.1187797 noe= 802.5722372 tDB= 14.4540697 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step= 66 ---- time= 0.40459 ---- delta_t= 0.0064027 --*
| E(kin)+E(poten)= 3378.508 E(kin)= 2068.933 temperature= 3013.414 |
| E(poten)= 1309.5746553 grad= 13.4637770 ANGL= 62.6158354 |
| BOND= 4.7528919 CDIH= 145.1483433 HBDA= 0.0000000 |
| IMPR= 418.5856660 VDW= 0.0000000 eefxpot= -104.7515032 |
| hbond= 4.8686888 noe= 763.7442542 tDB= 14.6104789 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 3000.00
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step= 0 ---- time= 0 ---- delta_t= 0.0064027 --*
| E(kin)+E(poten)= 3389.169 E(kin)= 2068.933 temperature= 3013.414 |
| E(poten)= 1320.2356004 grad= 13.5076488 ANGL= 62.8225548 |
| BOND= 4.7528919 CDIH= 145.1483433 HBDA= 0.0000000 |
| IMPR= 422.0672660 VDW= 0.0000000 eefxpot= -105.6227773 |
| hbond= 4.8686888 noe= 771.2205667 tDB= 14.9780662 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step= 63 ---- time= 0.4041 ---- delta_t= 0.0059068 --*
| E(kin)+E(poten)= 3422.104 E(kin)= 2060.281 temperature= 3000.812 |
| E(poten)= 1361.8227550 grad= 15.0790147 ANGL= 50.4439979 |
| BOND= 0.9675479 CDIH= 216.6607425 HBDA= 0.0000000 |
| IMPR= 355.5015777 VDW= 0.0000000 eefxpot= -45.4910970 |
| hbond= 6.2524685 noe= 762.5213509 tDB= 14.9661667 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 2987.50
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step= 0 ---- time= 0 ---- delta_t= 0.0059068 --*
| E(kin)+E(poten)= 3432.689 E(kin)= 2060.281 temperature= 3000.812 |
| E(poten)= 1372.4082594 grad= 15.1183008 ANGL= 50.6105379 |
| BOND= 0.9675479 CDIH= 216.6607425 HBDA= 0.0000000 |
| IMPR= 358.4583309 VDW= 0.0000000 eefxpot= -45.8694524 |
| hbond= 6.2524685 noe= 769.9853771 tDB= 15.3427070 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step= 64 ---- time= 0.40218 ---- delta_t= 0.0068514 --*
| E(kin)+E(poten)= 3363.439 E(kin)= 2028.074 temperature= 2953.902 |
| E(poten)= 1335.3650205 grad= 15.0427737 ANGL= 49.1789958 |
| BOND= 7.8871719 CDIH= 197.6887814 HBDA= 4.1850929 |
| IMPR= 322.9162742 VDW= 0.0000000 eefxpot= -33.0447928 |
| hbond= 5.4468979 noe= 765.7625438 tDB= 15.3440555 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 2975.00
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step= 0 ---- time= 0 ---- delta_t= 0.0068514 --*
| E(kin)+E(poten)= 3373.894 E(kin)= 2028.074 temperature= 2953.902 |
| E(poten)= 1345.8202756 grad= 15.0814541 ANGL= 49.3413515 |
| BOND= 7.8871719 CDIH= 197.6887814 HBDA= 4.1850929 |
| IMPR= 325.6019316 VDW= 0.0000000 eefxpot= -33.3196226 |
| hbond= 5.4468979 noe= 773.2585690 tDB= 15.7301021 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step= 65 ---- time= 0.40602 ---- delta_t= 0.0060968 --*
| E(kin)+E(poten)= 3386.149 E(kin)= 2044.208 temperature= 2977.401 |
| E(poten)= 1341.9416837 grad= 14.5050476 ANGL= 76.6201820 |
| BOND= 2.2396701 CDIH= 152.1390242 HBDA= 0.1236566 |
| IMPR= 373.9572035 VDW= 0.0000000 eefxpot= -72.2916303 |
| hbond= 32.5968231 noe= 761.1090320 tDB= 15.4477226 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 2962.50
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step= 0 ---- time= 0 ---- delta_t= 0.0060968 --*
| E(kin)+E(poten)= 3396.750 E(kin)= 2044.208 temperature= 2977.401 |
| E(poten)= 1352.5424785 grad= 14.5564665 ANGL= 76.8731482 |
| BOND= 2.2396701 CDIH= 152.1390242 HBDA= 0.1236566 |
| IMPR= 377.0673252 VDW= 0.0000000 eefxpot= -72.8928642 |
| hbond= 32.5968231 noe= 768.5593195 tDB= 15.8363759 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step= 63 ---- time= 0.40306 ---- delta_t= 0.0054886 --*
| E(kin)+E(poten)= 3324.471 E(kin)= 2046.354 temperature= 2980.528 |
| E(poten)= 1278.1167467 grad= 13.3731046 ANGL= 47.8128319 |
| BOND= 2.8842622 CDIH= 125.8031383 HBDA= 0.0102974 |
| IMPR= 426.1086028 VDW= 0.0000000 eefxpot= -122.6088276 |
| hbond= 32.5054741 noe= 749.5507523 tDB= 16.0502154 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 2950.00
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step= 0 ---- time= 0 ---- delta_t= 0.0054886 --*
| E(kin)+E(poten)= 3334.894 E(kin)= 2046.354 temperature= 2980.528 |
| E(poten)= 1288.5397914 grad= 13.4219794 ANGL= 47.9706777 |
| BOND= 2.8842622 CDIH= 125.8031383 HBDA= 0.0102974 |
| IMPR= 429.6527707 VDW= 0.0000000 eefxpot= -123.6286293 |
| hbond= 32.5054741 noe= 756.8877726 tDB= 16.4540278 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step= 63 ---- time= 0.40654 ---- delta_t= 0.0068343 --*
| E(kin)+E(poten)= 3252.064 E(kin)= 2032.811 temperature= 2960.802 |
| E(poten)= 1219.2525892 grad= 12.3042943 ANGL= 44.2142925 |
| BOND= 2.0315646 CDIH= 115.7792795 HBDA= 6.2708360 |
| IMPR= 346.0497199 VDW= 0.0000000 eefxpot= -51.8976581 |
| hbond= 15.3285649 noe= 725.0337375 tDB= 16.4422523 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 2937.50
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step= 0 ---- time= 0 ---- delta_t= 0.0068343 --*
| E(kin)+E(poten)= 3262.167 E(kin)= 2032.811 temperature= 2960.802 |
| E(poten)= 1229.3558880 grad= 12.3504534 ANGL= 44.3602657 |
| BOND= 2.0315646 CDIH= 115.7792795 HBDA= 6.2708360 |
| IMPR= 348.9278090 VDW= 0.0000000 eefxpot= -52.3292899 |
| hbond= 15.3285649 noe= 732.1309305 tDB= 16.8559276 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step= 65 ---- time= 0.40186 ---- delta_t= 0.0075155 --*
| E(kin)+E(poten)= 3246.483 E(kin)= 2025.290 temperature= 2949.847 |
| E(poten)= 1221.1933039 grad= 12.2125899 ANGL= 56.8724999 |
| BOND= 6.1862477 CDIH= 89.1215736 HBDA= 0.6278017 |
| IMPR= 316.7467990 VDW= 0.0000000 eefxpot= -91.4836726 |
| hbond= 21.3480588 noe= 805.0505377 tDB= 16.7234581 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 2925.00
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step= 0 ---- time= 0 ---- delta_t= 0.0075155 --*
| E(kin)+E(poten)= 3256.846 E(kin)= 2025.290 temperature= 2949.847 |
| E(poten)= 1231.5559013 grad= 12.2587494 ANGL= 57.0602591 |
| BOND= 6.1862477 CDIH= 89.1215736 HBDA= 0.6278017 |
| IMPR= 319.3810481 VDW= 0.0000000 eefxpot= -92.2445036 |
| hbond= 21.3480588 noe= 812.9312071 tDB= 17.1442088 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step= 69 ---- time= 0.40183 ---- delta_t= 0.0069979 --*
| E(kin)+E(poten)= 3219.171 E(kin)= 2018.331 temperature= 2939.711 |
| E(poten)= 1200.8404141 grad= 12.8997780 ANGL= 52.7046158 |
| BOND= 3.1141412 CDIH= 133.8521491 HBDA= 1.2447302 |
| IMPR= 328.3633133 VDW= 0.0000000 eefxpot= -137.9105050 |
| hbond= 21.2150136 noe= 781.0769455 tDB= 17.1800103 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 2912.50
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step= 0 ---- time= 0 ---- delta_t= 0.0069979 --*
| E(kin)+E(poten)= 3229.007 E(kin)= 2018.331 temperature= 2939.711 |
| E(poten)= 1210.6764983 grad= 12.9401675 ANGL= 52.8786201 |
| BOND= 3.1141412 CDIH= 133.8521491 HBDA= 1.2447302 |
| IMPR= 331.0945296 VDW= 0.0000000 eefxpot= -139.0575985 |
| hbond= 21.2150136 noe= 788.7226652 tDB= 17.6122477 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step= 69 ---- time= 0.40585 ---- delta_t= 0.0071663 --*
| E(kin)+E(poten)= 3254.751 E(kin)= 1978.239 temperature= 2881.317 |
| E(poten)= 1276.5120084 grad= 14.0744300 ANGL= 53.1663547 |
| BOND= 1.7490811 CDIH= 131.7740102 HBDA= 0.1102275 |
| IMPR= 442.3853358 VDW= 0.0000000 eefxpot= -88.9626572 |
| hbond= 13.4402004 noe= 705.1988350 tDB= 17.6506210 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 2900.00
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step= 0 ---- time= 0 ---- delta_t= 0.0071663 --*
| E(kin)+E(poten)= 3265.212 E(kin)= 1978.239 temperature= 2881.317 |
| E(poten)= 1286.9739458 grad= 14.1267131 ANGL= 53.3418863 |
| BOND= 1.7490811 CDIH= 131.7740102 HBDA= 0.1102275 |
| IMPR= 446.0645692 VDW= 0.0000000 eefxpot= -89.7025425 |
| hbond= 13.4402004 noe= 712.1018132 tDB= 18.0947004 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step= 62 ---- time= 0.40627 ---- delta_t= 0.0065306 --*
| E(kin)+E(poten)= 3260.379 E(kin)= 1956.738 temperature= 2850.001 |
| E(poten)= 1303.6405942 grad= 14.5270792 ANGL= 66.6892653 |
| BOND= 5.9440994 CDIH= 139.0932973 HBDA= 0.2926624 |
| IMPR= 397.3248849 VDW= 0.0000000 eefxpot= -40.4682478 |
| hbond= 25.9401564 noe= 690.6670982 tDB= 18.1573783 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 2887.50
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step= 0 ---- time= 0 ---- delta_t= 0.0065306 --*
| E(kin)+E(poten)= 3270.784 E(kin)= 1956.738 temperature= 2850.001 |
| E(poten)= 1314.0462250 grad= 14.5772377 ANGL= 66.9094307 |
| BOND= 5.9440994 CDIH= 139.0932973 HBDA= 0.2926624 |
| IMPR= 400.6293355 VDW= 0.0000000 eefxpot= -40.8048120 |
| hbond= 25.9401564 noe= 697.4278487 tDB= 18.6142066 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step= 70 ---- time= 0.40554 ---- delta_t= 0.0068165 --*
| E(kin)+E(poten)= 3193.630 E(kin)= 1994.049 temperature= 2904.345 |
| E(poten)= 1199.5801896 grad= 13.8012077 ANGL= 59.8921064 |
| BOND= 5.7667646 CDIH= 83.5739344 HBDA= 0.8466428 |
| IMPR= 463.0666581 VDW= 0.0000000 eefxpot= -105.0101429 |
| hbond= 5.0369641 noe= 668.1394322 tDB= 18.2678299 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 2875.00
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step= 0 ---- time= 0 ---- delta_t= 0.0068165 --*
| E(kin)+E(poten)= 3203.806 E(kin)= 1994.049 temperature= 2904.345 |
| E(poten)= 1209.7561050 grad= 13.8634716 ANGL= 60.0898310 |
| BOND= 5.7667646 CDIH= 83.5739344 HBDA= 0.8466428 |
| IMPR= 466.9181947 VDW= 0.0000000 eefxpot= -105.8835602 |
| hbond= 5.0369641 noe= 674.6798982 tDB= 18.7274353 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step= 62 ---- time= 0.40184 ---- delta_t= 0.0064134 --*
| E(kin)+E(poten)= 3142.201 E(kin)= 1960.664 temperature= 2855.720 |
| E(poten)= 1181.5362710 grad= 12.7233918 ANGL= 55.1194730 |
| BOND= 14.4941874 CDIH= 70.8315295 HBDA= 0.8574347 |
| IMPR= 388.2871731 VDW= 0.0000000 eefxpot= -123.3436662 |
| hbond= 24.1010987 noe= 732.3368856 tDB= 18.8521552 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 2862.50
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step= 0 ---- time= 0 ---- delta_t= 0.0064134 --*
| E(kin)+E(poten)= 3152.229 E(kin)= 1960.664 temperature= 2855.720 |
| E(poten)= 1191.5645436 grad= 12.7778095 ANGL= 55.3014504 |
| BOND= 14.4941874 CDIH= 70.8315295 HBDA= 0.8574347 |
| IMPR= 391.5165267 VDW= 0.0000000 eefxpot= -124.3695056 |
| hbond= 24.1010987 noe= 739.5053590 tDB= 19.3264627 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step= 58 ---- time= 0.4071 ---- delta_t= 0.0080259 --*
| E(kin)+E(poten)= 3197.086 E(kin)= 1964.111 temperature= 2860.741 |
| E(poten)= 1232.9741618 grad= 13.2289314 ANGL= 59.0855226 |
| BOND= 14.6764224 CDIH= 86.1269710 HBDA= 0.0000000 |
| IMPR= 411.9591339 VDW= 0.0000000 eefxpot= -120.5963561 |
| hbond= 9.6875156 noe= 752.6505985 tDB= 19.3843539 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 2850.00
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step= 0 ---- time= 0 ---- delta_t= 0.0080259 --*
| E(kin)+E(poten)= 3207.559 E(kin)= 1964.111 temperature= 2860.741 |
| E(poten)= 1243.4478009 grad= 13.2823289 ANGL= 59.2805889 |
| BOND= 14.6764224 CDIH= 86.1269710 HBDA= 0.0000000 |
| IMPR= 415.3854571 VDW= 0.0000000 eefxpot= -121.5993733 |
| hbond= 9.6875156 noe= 760.0181688 tDB= 19.8720505 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step= 58 ---- time= 0.40267 ---- delta_t= 0.0070609 --*
| E(kin)+E(poten)= 3261.721 E(kin)= 1948.038 temperature= 2837.329 |
| E(poten)= 1313.6830946 grad= 13.3217326 ANGL= 50.5592695 |
| BOND= 7.3824114 CDIH= 111.9655481 HBDA= 11.5448019 |
| IMPR= 377.1881692 VDW= 0.0000000 eefxpot= -112.2361795 |
| hbond= 23.8572151 noe= 823.3274949 tDB= 20.0943639 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 2837.50
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step= 0 ---- time= 0 ---- delta_t= 0.0070609 --*
| E(kin)+E(poten)= 3272.656 E(kin)= 1948.038 temperature= 2837.329 |
| E(poten)= 1324.6185545 grad= 13.3703342 ANGL= 50.7261915 |
| BOND= 7.3824114 CDIH= 111.9655481 HBDA= 11.5448019 |
| IMPR= 380.3251658 VDW= 0.0000000 eefxpot= -113.1696248 |
| hbond= 23.8572151 noe= 831.3869204 tDB= 20.5999250 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step= 62 ---- time= 0.40612 ---- delta_t= 0.0070686 --*
| E(kin)+E(poten)= 3272.845 E(kin)= 1966.744 temperature= 2864.575 |
| E(poten)= 1306.1006015 grad= 13.4251012 ANGL= 51.0654089 |
| BOND= 9.5237092 CDIH= 117.4794327 HBDA= 0.0556524 |
| IMPR= 430.7362707 VDW= 0.0000000 eefxpot= -167.3902987 |
| hbond= 13.9666146 noe= 830.1206693 tDB= 20.5431425 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 2825.00
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step= 0 ---- time= 0 ---- delta_t= 0.0070686 --*
| E(kin)+E(poten)= 3283.846 E(kin)= 1966.744 temperature= 2864.575 |
| E(poten)= 1317.1022451 grad= 13.4757099 ANGL= 51.2339939 |
| BOND= 9.5237092 CDIH= 117.4794327 HBDA= 0.0556524 |
| IMPR= 434.3187811 VDW= 0.0000000 eefxpot= -168.7825137 |
| hbond= 13.9666146 noe= 838.2465823 tDB= 21.0599926 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step= 67 ---- time= 0.40132 ---- delta_t= 0.0065845 --*
| E(kin)+E(poten)= 3258.241 E(kin)= 1934.798 temperature= 2818.045 |
| E(poten)= 1323.4426278 grad= 13.2502871 ANGL= 54.1276170 |
| BOND= 5.1869560 CDIH= 129.5401879 HBDA= 0.0000000 |
| IMPR= 377.6652971 VDW= 0.0000000 eefxpot= -132.1441150 |
| hbond= 13.9124083 noe= 854.2319059 tDB= 20.9223706 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 2812.50
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step= 0 ---- time= 0 ---- delta_t= 0.0065845 --*
| E(kin)+E(poten)= 3269.350 E(kin)= 1934.798 temperature= 2818.045 |
| E(poten)= 1334.5516213 grad= 13.2974174 ANGL= 54.3063237 |
| BOND= 5.1869560 CDIH= 129.5401879 HBDA= 0.0000000 |
| IMPR= 380.8063343 VDW= 0.0000000 eefxpot= -133.2431559 |
| hbond= 13.9124083 noe= 862.5938014 tDB= 21.4487655 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step= 62 ---- time= 0.40401 ---- delta_t= 0.0065974 --*
| E(kin)+E(poten)= 3158.094 E(kin)= 1912.774 temperature= 2785.967 |
| E(poten)= 1245.3207736 grad= 13.9719802 ANGL= 61.7191345 |
| BOND= 6.0542833 CDIH= 125.3424406 HBDA= 0.0000000 |
| IMPR= 375.9928069 VDW= 0.0000000 eefxpot= -132.7560182 |
| hbond= 7.9734725 noe= 779.2857260 tDB= 21.7089281 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 2800.00
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step= 0 ---- time= 0 ---- delta_t= 0.0065974 --*
| E(kin)+E(poten)= 3168.496 E(kin)= 1912.774 temperature= 2785.967 |
| E(poten)= 1255.7220291 grad= 14.0195271 ANGL= 61.9228911 |
| BOND= 6.0542833 CDIH= 125.3424406 HBDA= 0.0000000 |
| IMPR= 379.1201278 VDW= 0.0000000 eefxpot= -133.8602167 |
| hbond= 7.9734725 noe= 786.9139225 tDB= 22.2551080 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step= 72 ---- time= 0.4038 ---- delta_t= 0.0051921 --*
| E(kin)+E(poten)= 3230.408 E(kin)= 1915.756 temperature= 2790.310 |
| E(poten)= 1314.6517567 grad= 15.0856068 ANGL= 70.4420055 |
| BOND= 0.5387168 CDIH= 145.6596505 HBDA= 0.0000000 |
| IMPR= 444.0231831 VDW= 0.0000000 eefxpot= -103.1351815 |
| hbond= 17.9372265 noe= 716.9954839 tDB= 22.1906719 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 2787.50
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step= 0 ---- time= 0 ---- delta_t= 0.0051921 --*
| E(kin)+E(poten)= 3241.052 E(kin)= 1915.756 temperature= 2790.310 |
| E(poten)= 1325.2962945 grad= 15.1483173 ANGL= 70.6745701 |
| BOND= 0.5387168 CDIH= 145.6596505 HBDA= 0.0000000 |
| IMPR= 447.7160395 VDW= 0.0000000 eefxpot= -103.9929372 |
| hbond= 17.9372265 noe= 724.0140516 tDB= 22.7489767 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step= 72 ---- time= 0.40399 ---- delta_t= 0.0063572 --*
| E(kin)+E(poten)= 3090.443 E(kin)= 1886.711 temperature= 2748.006 |
| E(poten)= 1203.7320300 grad= 14.4351503 ANGL= 42.0007465 |
| BOND= 2.1449395 CDIH= 136.0830190 HBDA= 5.1382305 |
| IMPR= 380.5713091 VDW= 0.0000000 eefxpot= -58.4597757 |
| hbond= 4.1767146 noe= 669.5036311 tDB= 22.5732155 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 2775.00
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step= 0 ---- time= 0 ---- delta_t= 0.0063572 --*
| E(kin)+E(poten)= 3100.382 E(kin)= 1886.711 temperature= 2748.006 |
| E(poten)= 1213.6713073 grad= 14.4887285 ANGL= 42.1394083 |
| BOND= 2.1449395 CDIH= 136.0830190 HBDA= 5.1382305 |
| IMPR= 383.7366880 VDW= 0.0000000 eefxpot= -58.9460114 |
| hbond= 4.1767146 noe= 676.0571776 tDB= 23.1411412 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step= 69 ---- time= 0.40442 ---- delta_t= 0.0060232 --*
| E(kin)+E(poten)= 3147.931 E(kin)= 1881.482 temperature= 2740.390 |
| E(poten)= 1266.4488789 grad= 14.9089579 ANGL= 62.5042846 |
| BOND= 2.3456293 CDIH= 133.3373442 HBDA= 1.4380958 |
| IMPR= 493.3611973 VDW= 0.0000000 eefxpot= -116.7119585 |
| hbond= 5.4521037 noe= 661.6135257 tDB= 23.1086568 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 2762.50
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step= 0 ---- time= 0 ---- delta_t= 0.0060232 --*
| E(kin)+E(poten)= 3158.328 E(kin)= 1881.482 temperature= 2740.390 |
| E(poten)= 1276.8456974 grad= 14.9694342 ANGL= 62.7106422 |
| BOND= 2.3456293 CDIH= 133.3373442 HBDA= 1.4380958 |
| IMPR= 497.4644182 VDW= 0.0000000 eefxpot= -117.6826367 |
| hbond= 5.4521037 noe= 668.0900452 tDB= 23.6900555 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step= 63 ---- time= 0.40313 ---- delta_t= 0.0074845 --*
| E(kin)+E(poten)= 3092.777 E(kin)= 1878.466 temperature= 2735.997 |
| E(poten)= 1214.3108110 grad= 14.5395449 ANGL= 61.6986687 |
| BOND= 6.9886899 CDIH= 169.1750271 HBDA= 2.4611896 |
| IMPR= 430.3613247 VDW= 0.0000000 eefxpot= -115.4693819 |
| hbond= 6.5903348 noe= 628.5080483 tDB= 23.9969097 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 2750.00
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step= 0 ---- time= 0 ---- delta_t= 0.0074845 --*
| E(kin)+E(poten)= 3102.355 E(kin)= 1878.466 temperature= 2735.997 |
| E(poten)= 1223.8894321 grad= 14.5894114 ANGL= 61.9023567 |
| BOND= 6.9886899 CDIH= 169.1750271 HBDA= 2.4611896 |
| IMPR= 433.9406291 VDW= 0.0000000 eefxpot= -116.4297378 |
| hbond= 6.5903348 noe= 634.6602884 tDB= 24.6006543 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step= 64 ---- time= 0.40492 ---- delta_t= 0.0055769 --*
| E(kin)+E(poten)= 3063.097 E(kin)= 1918.902 temperature= 2794.892 |
| E(poten)= 1144.1953282 grad= 13.7408293 ANGL= 29.3264313 |
| BOND= 10.4525881 CDIH= 132.8311534 HBDA= 0.0000000 |
| IMPR= 449.1926111 VDW= 0.0000000 eefxpot= -116.1400741 |
| hbond= 14.0499763 noe= 599.8560850 tDB= 24.6265571 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 2737.50
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step= 0 ---- time= 0 ---- delta_t= 0.0055769 --*
| E(kin)+E(poten)= 3072.455 E(kin)= 1918.902 temperature= 2794.892 |
| E(poten)= 1153.5536422 grad= 13.7902018 ANGL= 29.4232539 |
| BOND= 10.4525881 CDIH= 132.8311534 HBDA= 0.0000000 |
| IMPR= 452.9286000 VDW= 0.0000000 eefxpot= -117.1060250 |
| hbond= 14.0499763 noe= 605.7279501 tDB= 25.2461453 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step= 72 ---- time= 0.40203 ---- delta_t= 0.0069603 --*
| E(kin)+E(poten)= 3032.538 E(kin)= 1867.438 temperature= 2719.936 |
| E(poten)= 1165.0998620 grad= 14.0001971 ANGL= 39.6113371 |
| BOND= 5.2736649 CDIH= 147.5983560 HBDA= 0.1014683 |
| IMPR= 399.6061091 VDW= 0.0000000 eefxpot= -110.4725489 |
| hbond= 16.1098817 noe= 642.1453825 tDB= 25.1262113 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 2725.00
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step= 0 ---- time= 0 ---- delta_t= 0.0069603 --*
| E(kin)+E(poten)= 3041.992 E(kin)= 1867.438 temperature= 2719.936 |
| E(poten)= 1174.5534680 grad= 14.0524747 ANGL= 39.7421147 |
| BOND= 5.2736649 CDIH= 147.5983560 HBDA= 0.1014683 |
| IMPR= 402.9297526 VDW= 0.0000000 eefxpot= -111.3913821 |
| hbond= 16.1098817 noe= 648.4312421 tDB= 25.7583698 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step= 62 ---- time= 0.40106 ---- delta_t= 0.0063218 --*
| E(kin)+E(poten)= 2958.297 E(kin)= 1851.298 temperature= 2696.427 |
| E(poten)= 1106.9984463 grad= 12.7117921 ANGL= 52.6404374 |
| BOND= 1.7430802 CDIH= 83.5947658 HBDA= 0.0000000 |
| IMPR= 418.5798880 VDW= 0.0000000 eefxpot= -150.1300464 |
| hbond= 5.5029036 noe= 669.8262566 tDB= 25.2411611 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 2712.50
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step= 0 ---- time= 0 ---- delta_t= 0.0063218 --*
| E(kin)+E(poten)= 2967.895 E(kin)= 1851.298 temperature= 2696.427 |
| E(poten)= 1116.5967398 grad= 12.7754058 ANGL= 52.8142168 |
| BOND= 1.7430802 CDIH= 83.5947658 HBDA= 0.0000000 |
| IMPR= 422.0611783 VDW= 0.0000000 eefxpot= -151.3786641 |
| hbond= 5.5029036 noe= 676.3830467 tDB= 25.8762125 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step= 64 ---- time= 0.4061 ---- delta_t= 0.0065304 --*
| E(kin)+E(poten)= 3166.468 E(kin)= 1868.318 temperature= 2721.216 |
| E(poten)= 1298.1498457 grad= 13.5314634 ANGL= 67.6237221 |
| BOND= 1.3462720 CDIH= 80.6435913 HBDA= 1.4803554 |
| IMPR= 459.3616183 VDW= 0.0000000 eefxpot= -83.6981045 |
| hbond= 22.7638333 noe= 722.1663835 tDB= 26.4621744 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 2700.00
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step= 0 ---- time= 0 ---- delta_t= 0.0065304 --*
| E(kin)+E(poten)= 3177.550 E(kin)= 1868.318 temperature= 2721.216 |
| E(poten)= 1309.2325474 grad= 13.5980210 ANGL= 67.8469861 |
| BOND= 1.3462720 CDIH= 80.6435913 HBDA= 1.4803554 |
| IMPR= 463.1821964 VDW= 0.0000000 eefxpot= -84.3942340 |
| hbond= 22.7638333 noe= 729.2356032 tDB= 27.1279437 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step= 61 ---- time= 0.40289 ---- delta_t= 0.0076502 --*
| E(kin)+E(poten)= 3080.524 E(kin)= 1856.315 temperature= 2703.734 |
| E(poten)= 1224.2086207 grad= 12.8148233 ANGL= 53.5063320 |
| BOND= 4.6764572 CDIH= 90.8127785 HBDA= 1.6758891 |
| IMPR= 406.9796004 VDW= 0.0000000 eefxpot= -87.0702829 |
| hbond= 5.4380119 noe= 721.1548728 tDB= 27.0349617 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 2687.50
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step= 0 ---- time= 0 ---- delta_t= 0.0076502 --*
| E(kin)+E(poten)= 3091.100 E(kin)= 1856.315 temperature= 2703.734 |
| E(poten)= 1234.7852011 grad= 12.8755361 ANGL= 53.6829793 |
| BOND= 4.6764572 CDIH= 90.8127785 HBDA= 1.6758891 |
| IMPR= 410.3643743 VDW= 0.0000000 eefxpot= -87.7944303 |
| hbond= 5.4380119 noe= 728.2139945 tDB= 27.7151464 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step= 69 ---- time= 0.40374 ---- delta_t= 0.0046511 --*
| E(kin)+E(poten)= 2926.647 E(kin)= 1848.419 temperature= 2692.234 |
| E(poten)= 1078.2276760 grad= 12.0029975 ANGL= 49.8969380 |
| BOND= 3.4958575 CDIH= 81.5079536 HBDA= 1.3965159 |
| IMPR= 341.5414800 VDW= 0.0000000 eefxpot= -165.9143375 |
| hbond= 14.8940436 noe= 724.0183069 tDB= 27.3909181 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 2675.00
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step= 0 ---- time= 0 ---- delta_t= 0.0046511 --*
| E(kin)+E(poten)= 2936.049 E(kin)= 1848.419 temperature= 2692.234 |
| E(poten)= 1087.6295139 grad= 12.0584851 ANGL= 50.0616708 |
| BOND= 3.4958575 CDIH= 81.5079536 HBDA= 1.3965159 |
| IMPR= 344.3821119 VDW= 0.0000000 eefxpot= -167.2942623 |
| hbond= 14.8940436 noe= 731.1055612 tDB= 28.0800617 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step= 65 ---- time= 0.40642 ---- delta_t= 0.0069195 --*
| E(kin)+E(poten)= 2966.729 E(kin)= 1859.615 temperature= 2708.540 |
| E(poten)= 1107.1148166 grad= 11.9819856 ANGL= 35.2920734 |
| BOND= 0.4587446 CDIH= 91.3333821 HBDA= 0.0000000 |
| IMPR= 367.0473543 VDW= 0.0000000 eefxpot= -157.7023960 |
| hbond= 11.9903321 noe= 730.7958121 tDB= 27.8995139 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 2662.50
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step= 0 ---- time= 0 ---- delta_t= 0.0069195 --*
| E(kin)+E(poten)= 2976.443 E(kin)= 1859.615 temperature= 2708.540 |
| E(poten)= 1116.8280591 grad= 12.0374575 ANGL= 35.4085888 |
| BOND= 0.4587446 CDIH= 91.3333821 HBDA= 0.0000000 |
| IMPR= 370.1002250 VDW= 0.0000000 eefxpot= -159.0140660 |
| hbond= 11.9903321 noe= 737.9494155 tDB= 28.6014370 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step= 61 ---- time= 0.4053 ---- delta_t= 0.0071241 --*
| E(kin)+E(poten)= 2917.554 E(kin)= 1788.637 temperature= 2605.161 |
| E(poten)= 1128.9168601 grad= 14.3835174 ANGL= 81.1514138 |
| BOND= 3.9434718 CDIH= 122.7366502 HBDA= 0.0000000 |
| IMPR= 325.0080211 VDW= 0.0000000 eefxpot= -207.2673611 |
| hbond= 6.9825344 noe= 767.7803608 tDB= 28.5817692 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 2650.00
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step= 0 ---- time= 0 ---- delta_t= 0.0071241 --*
| E(kin)+E(poten)= 2927.036 E(kin)= 1788.637 temperature= 2605.161 |
| E(poten)= 1138.3988692 grad= 14.4333481 ANGL= 81.4193287 |
| BOND= 3.9434718 CDIH= 122.7366502 HBDA= 0.0000000 |
| IMPR= 327.7111408 VDW= 0.0000000 eefxpot= -208.9912216 |
| hbond= 6.9825344 noe= 775.2960970 tDB= 29.3008680 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step= 58 ---- time= 0.40175 ---- delta_t= 0.0070587 --*
| E(kin)+E(poten)= 3014.689 E(kin)= 1833.147 temperature= 2669.990 |
| E(poten)= 1181.5420537 grad= 13.7342003 ANGL= 41.4958521 |
| BOND= 14.0718857 CDIH= 119.3041054 HBDA= 1.2120183 |
| IMPR= 371.8159639 VDW= 0.0000000 eefxpot= -161.8188829 |
| hbond= 4.3479920 noe= 761.4673655 tDB= 29.6457537 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 2637.50
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step= 0 ---- time= 0 ---- delta_t= 0.0070587 --*
| E(kin)+E(poten)= 3024.772 E(kin)= 1833.147 temperature= 2669.990 |
| E(poten)= 1191.6251526 grad= 13.7848162 ANGL= 41.6328526 |
| BOND= 14.0718857 CDIH= 119.3041054 HBDA= 1.2120183 |
| IMPR= 374.9082856 VDW= 0.0000000 eefxpot= -163.1646994 |
| hbond= 4.3479920 noe= 768.9210918 tDB= 30.3916206 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step= 64 ---- time= 0.40688 ---- delta_t= 0.0073043 --*
| E(kin)+E(poten)= 2979.961 E(kin)= 1829.738 temperature= 2665.024 |
| E(poten)= 1150.2233387 grad= 14.8602131 ANGL= 48.8332862 |
| BOND= 16.8030923 CDIH= 165.1393496 HBDA= 0.3304633 |
| IMPR= 332.6574230 VDW= 0.0000000 eefxpot= -148.6913161 |
| hbond= 6.2560802 noe= 698.3998207 tDB= 30.4951396 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 2625.00
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step= 0 ---- time= 0 ---- delta_t= 0.0073043 --*
| E(kin)+E(poten)= 2989.256 E(kin)= 1829.738 temperature= 2665.024 |
| E(poten)= 1159.5184826 grad= 14.9049625 ANGL= 48.9945061 |
| BOND= 16.8030923 CDIH= 165.1393496 HBDA= 0.3304633 |
| IMPR= 335.4241677 VDW= 0.0000000 eefxpot= -149.9279965 |
| hbond= 6.2560802 noe= 705.2364398 tDB= 31.2623800 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step= 59 ---- time= 0.4002 ---- delta_t= 0.0072831 --*
| E(kin)+E(poten)= 2968.208 E(kin)= 1761.587 temperature= 2565.762 |
| E(poten)= 1206.6214798 grad= 15.4355023 ANGL= 58.5640444 |
| BOND= 27.9249262 CDIH= 154.5513302 HBDA= 2.6228971 |
| IMPR= 354.9309210 VDW= 0.0000000 eefxpot= -160.2484610 |
| hbond= 4.8558508 noe= 732.2845017 tDB= 31.1354693 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 2612.50
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step= 0 ---- time= 0 ---- delta_t= 0.0072831 --*
| E(kin)+E(poten)= 2977.972 E(kin)= 1761.587 temperature= 2565.762 |
| E(poten)= 1216.3854810 grad= 15.4827477 ANGL= 58.7573813 |
| BOND= 27.9249262 CDIH= 154.5513302 HBDA= 2.6228971 |
| IMPR= 357.8830155 VDW= 0.0000000 eefxpot= -161.5813079 |
| hbond= 4.8558508 noe= 739.4525712 tDB= 31.9188165 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step= 61 ---- time= 0.4015 ---- delta_t= 0.0067501 --*
| E(kin)+E(poten)= 2948.430 E(kin)= 1772.966 temperature= 2582.336 |
| E(poten)= 1175.4642084 grad= 14.3300358 ANGL= 79.2660514 |
| BOND= 0.7727289 CDIH= 96.9151561 HBDA= 0.0065991 |
| IMPR= 425.2932467 VDW= 0.0000000 eefxpot= -215.1359594 |
| hbond= 12.7210953 noe= 743.2966231 tDB= 32.3286673 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 2600.00
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step= 0 ---- time= 0 ---- delta_t= 0.0067501 --*
| E(kin)+E(poten)= 2958.529 E(kin)= 1772.966 temperature= 2582.336 |
| E(poten)= 1185.5632274 grad= 14.3914195 ANGL= 79.5277488 |
| BOND= 0.7727289 CDIH= 96.9151561 HBDA= 0.0065991 |
| IMPR= 428.8304460 VDW= 0.0000000 eefxpot= -216.9252631 |
| hbond= 12.7210953 noe= 750.5726766 tDB= 33.1420397 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step= 59 ---- time= 0.40749 ---- delta_t= 0.0073641 --*
| E(kin)+E(poten)= 2948.674 E(kin)= 1757.163 temperature= 2559.318 |
| E(poten)= 1191.5111898 grad= 12.8805667 ANGL= 78.3571251 |
| BOND= 1.8039101 CDIH= 66.2848768 HBDA= 1.3728820 |
| IMPR= 438.0183236 VDW= 0.0000000 eefxpot= -189.9325094 |
| hbond= 4.3155951 noe= 758.5531784 tDB= 32.7378081 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 2587.50
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step= 0 ---- time= 0 ---- delta_t= 0.0073641 --*
| E(kin)+E(poten)= 2959.245 E(kin)= 1757.163 temperature= 2559.318 |
| E(poten)= 1202.0820658 grad= 12.9500314 ANGL= 78.6158202 |
| BOND= 1.8039101 CDIH= 66.2848768 HBDA= 1.3728820 |
| IMPR= 441.6612262 VDW= 0.0000000 eefxpot= -191.5121366 |
| hbond= 4.3155951 noe= 765.9784439 tDB= 33.5614480 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step= 61 ---- time= 0.40469 ---- delta_t= 0.0080274 --*
| E(kin)+E(poten)= 2950.427 E(kin)= 1790.351 temperature= 2607.657 |
| E(poten)= 1160.0758358 grad= 13.9445607 ANGL= 40.7768828 |
| BOND= 11.4217213 CDIH= 141.2055247 HBDA= 0.3582393 |
| IMPR= 366.6682218 VDW= 0.0000000 eefxpot= -212.9660902 |
| hbond= 2.7700997 noe= 776.5136323 tDB= 33.3276042 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 2575.00
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step= 0 ---- time= 0 ---- delta_t= 0.0080274 --*
| E(kin)+E(poten)= 2960.279 E(kin)= 1790.351 temperature= 2607.657 |
| E(poten)= 1169.9285020 grad= 13.9927187 ANGL= 40.9115050 |
| BOND= 11.4217213 CDIH= 141.2055247 HBDA= 0.3582393 |
| IMPR= 369.7178063 VDW= 0.0000000 eefxpot= -214.7373320 |
| hbond= 2.7700997 noe= 784.1148145 tDB= 34.1661233 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step= 58 ---- time= 0.40078 ---- delta_t= 0.0080614 --*
| E(kin)+E(poten)= 2870.393 E(kin)= 1759.672 temperature= 2562.973 |
| E(poten)= 1110.7208777 grad= 14.1160758 ANGL= 71.5427543 |
| BOND= 15.8022788 CDIH= 97.4377829 HBDA= 14.4668780 |
| IMPR= 334.2276674 VDW= 0.0000000 eefxpot= -205.4350837 |
| hbond= 5.1341678 noe= 743.1619818 tDB= 34.3824504 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 2562.50
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step= 0 ---- time= 0 ---- delta_t= 0.0080614 --*
| E(kin)+E(poten)= 2879.840 E(kin)= 1759.672 temperature= 2562.973 |
| E(poten)= 1120.1679678 grad= 14.1683927 ANGL= 71.7789416 |
| BOND= 15.8022788 CDIH= 97.4377829 HBDA= 14.4668780 |
| IMPR= 337.0075110 VDW= 0.0000000 eefxpot= -207.1437316 |
| hbond= 5.1341678 noe= 750.4366474 tDB= 35.2474919 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step= 57 ---- time= 0.40246 ---- delta_t= 0.0085885 --*
| E(kin)+E(poten)= 2841.578 E(kin)= 1733.330 temperature= 2524.605 |
| E(poten)= 1108.2483602 grad= 14.0051181 ANGL= 55.6317475 |
| BOND= 16.5281820 CDIH= 97.0875639 HBDA= 2.4161729 |
| IMPR= 352.1702693 VDW= 0.0000000 eefxpot= -164.9759844 |
| hbond= 3.9502250 noe= 710.5240205 tDB= 34.9161636 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 2550.00
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step= 0 ---- time= 0 ---- delta_t= 0.0085885 --*
| E(kin)+E(poten)= 2851.152 E(kin)= 1733.330 temperature= 2524.605 |
| E(poten)= 1117.8225371 grad= 14.0648132 ANGL= 55.8154218 |
| BOND= 16.5281820 CDIH= 97.0875639 HBDA= 2.4161729 |
| IMPR= 355.0992156 VDW= 0.0000000 eefxpot= -166.3480645 |
| hbond= 3.9502250 noe= 717.4791913 tDB= 35.7946292 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step= 53 ---- time= 0.40175 ---- delta_t= 0.0073594 --*
| E(kin)+E(poten)= 2868.400 E(kin)= 1754.596 temperature= 2555.581 |
| E(poten)= 1113.8033074 grad= 14.0707385 ANGL= 64.8908832 |
| BOND= 22.4016544 CDIH= 94.4085641 HBDA= 0.6437079 |
| IMPR= 292.4677376 VDW= 0.0000000 eefxpot= -207.4690173 |
| hbond= 20.4370388 noe= 790.2725868 tDB= 35.7501520 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 2537.50
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step= 0 ---- time= 0 ---- delta_t= 0.0073594 --*
| E(kin)+E(poten)= 2877.956 E(kin)= 1754.596 temperature= 2555.581 |
| E(poten)= 1123.3597943 grad= 14.1225896 ANGL= 65.1051171 |
| BOND= 22.4016544 CDIH= 94.4085641 HBDA= 0.6437079 |
| IMPR= 294.9003440 VDW= 0.0000000 eefxpot= -209.1946451 |
| hbond= 20.4370388 noe= 798.0084175 tDB= 36.6495956 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step= 55 ---- time= 0.40346 ---- delta_t= 0.0067145 --*
| E(kin)+E(poten)= 3029.453 E(kin)= 1729.639 temperature= 2519.229 |
| E(poten)= 1299.8140449 grad= 15.6658648 ANGL= 68.1025254 |
| BOND= 5.1356107 CDIH= 164.3304885 HBDA= 0.3724467 |
| IMPR= 358.0331159 VDW= 0.0000000 eefxpot= -139.8767322 |
| hbond= 22.7605966 noe= 783.9649959 tDB= 36.9909974 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 2525.00
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step= 0 ---- time= 0 ---- delta_t= 0.0067145 --*
| E(kin)+E(poten)= 3040.096 E(kin)= 1729.639 temperature= 2519.229 |
| E(poten)= 1310.4579157 grad= 15.7310226 ANGL= 68.3273622 |
| BOND= 5.1356107 CDIH= 164.3304885 HBDA= 0.3724467 |
| IMPR= 361.0109069 VDW= 0.0000000 eefxpot= -141.0400985 |
| hbond= 22.7605966 noe= 791.6389345 tDB= 37.9216681 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step= 62 ---- time= 0.40141 ---- delta_t= 0.0066513 --*
| E(kin)+E(poten)= 2884.245 E(kin)= 1745.225 temperature= 2541.931 |
| E(poten)= 1139.0207236 grad= 13.9822763 ANGL= 73.2027643 |
| BOND= 6.5051259 CDIH= 99.3483532 HBDA= 6.4079792 |
| IMPR= 368.6368845 VDW= 0.0000000 eefxpot= -219.2755175 |
| hbond= 26.6462412 noe= 739.5891246 tDB= 37.9597682 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 2512.50
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step= 0 ---- time= 0 ---- delta_t= 0.0066513 --*
| E(kin)+E(poten)= 2893.924 E(kin)= 1745.225 temperature= 2541.931 |
| E(poten)= 1148.6994091 grad= 14.0413265 ANGL= 73.4444366 |
| BOND= 6.5051259 CDIH= 99.3483532 HBDA= 6.4079792 |
| IMPR= 371.7026952 VDW= 0.0000000 eefxpot= -221.0991474 |
| hbond= 26.6462412 noe= 746.8289061 tDB= 38.9148191 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step= 55 ---- time= 0.40067 ---- delta_t= 0.006691 --*
| E(kin)+E(poten)= 2854.513 E(kin)= 1708.269 temperature= 2488.105 |
| E(poten)= 1146.2434127 grad= 13.6925446 ANGL= 65.8006557 |
| BOND= 5.3728241 CDIH= 113.9559007 HBDA= 0.1524596 |
| IMPR= 346.5981157 VDW= 0.0000000 eefxpot= -212.7031663 |
| hbond= 9.0631153 noe= 779.2351374 tDB= 38.7683705 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 2500.00
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step= 0 ---- time= 0 ---- delta_t= 0.006691 --*
| E(kin)+E(poten)= 2864.447 E(kin)= 1708.269 temperature= 2488.105 |
| E(poten)= 1156.1773968 grad= 13.7467631 ANGL= 66.0178857 |
| BOND= 5.3728241 CDIH= 113.9559007 HBDA= 0.1524596 |
| IMPR= 349.4808244 VDW= 0.0000000 eefxpot= -214.4722506 |
| hbond= 9.0631153 noe= 786.8628816 tDB= 39.7437559 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step= 58 ---- time= 0.40492 ---- delta_t= 0.0070846 --*
| E(kin)+E(poten)= 2845.780 E(kin)= 1729.064 temperature= 2518.393 |
| E(poten)= 1116.7155748 grad= 13.1251413 ANGL= 57.4914892 |
| BOND= 6.0675389 CDIH= 96.4012628 HBDA= 4.2876442 |
| IMPR= 330.5908684 VDW= 0.0000000 eefxpot= -191.4447049 |
| hbond= 11.4809585 noe= 761.7816897 tDB= 40.0588279 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 2487.50
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step= 0 ---- time= 0 ---- delta_t= 0.0070846 --*
| E(kin)+E(poten)= 2855.592 E(kin)= 1729.064 temperature= 2518.393 |
| E(poten)= 1126.5274698 grad= 13.1849804 ANGL= 57.6813038 |
| BOND= 6.0675389 CDIH= 96.4012628 HBDA= 4.2876442 |
| IMPR= 333.3404284 VDW= 0.0000000 eefxpot= -193.0369712 |
| hbond= 11.4809585 noe= 769.2386366 tDB= 41.0666678 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step= 63 ---- time= 0.40179 ---- delta_t= 0.007144 --*
| E(kin)+E(poten)= 2870.521 E(kin)= 1739.932 temperature= 2534.222 |
| E(poten)= 1130.5882734 grad= 14.7455567 ANGL= 55.9947437 |
| BOND= 13.3725641 CDIH= 151.6531882 HBDA= 1.1572366 |
| IMPR= 305.4094974 VDW= 0.0000000 eefxpot= -206.2099067 |
| hbond= 19.8428792 noe= 748.4641441 tDB= 40.9039268 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 2475.00
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step= 0 ---- time= 0 ---- delta_t= 0.007144 --*
| E(kin)+E(poten)= 2879.886 E(kin)= 1739.932 temperature= 2534.222 |
| E(poten)= 1139.9537508 grad= 14.7946849 ANGL= 56.1795977 |
| BOND= 13.3725641 CDIH= 151.6531882 HBDA= 1.1572366 |
| IMPR= 307.9495918 VDW= 0.0000000 eefxpot= -207.9249569 |
| hbond= 19.8428792 noe= 755.7905973 tDB= 41.9330527 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step= 60 ---- time= 0.40015 ---- delta_t= 0.0078633 --*
| E(kin)+E(poten)= 2822.258 E(kin)= 1705.262 temperature= 2483.725 |
| E(poten)= 1116.9957356 grad= 13.3426129 ANGL= 57.5381903 |
| BOND= 10.2045231 CDIH= 91.2145754 HBDA= 3.2719994 |
| IMPR= 349.3100967 VDW= 0.0000000 eefxpot= -187.0238941 |
| hbond= 17.4199155 noe= 733.3806382 tDB= 41.6796912 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 2462.50
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step= 0 ---- time= 0 ---- delta_t= 0.0078633 --*
| E(kin)+E(poten)= 2832.025 E(kin)= 1705.262 temperature= 2483.725 |
| E(poten)= 1126.7631203 grad= 13.4019013 ANGL= 57.7281514 |
| BOND= 10.2045231 CDIH= 91.2145754 HBDA= 3.2719994 |
| IMPR= 352.2154367 VDW= 0.0000000 eefxpot= -188.5794403 |
| hbond= 17.4199155 noe= 740.5596354 tDB= 42.7283239 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step= 56 ---- time= 0.40258 ---- delta_t= 0.0078006 --*
| E(kin)+E(poten)= 2703.939 E(kin)= 1712.151 temperature= 2493.758 |
| E(poten)= 991.7881031 grad= 13.8540276 ANGL= 70.9394882 |
| BOND= 13.3051433 CDIH= 107.4372827 HBDA= 2.0545460 |
| IMPR= 300.3307087 VDW= 0.0000000 eefxpot= -215.2550448 |
| hbond= 6.6073179 noe= 664.2376055 tDB= 42.1310556 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 2450.00
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step= 0 ---- time= 0 ---- delta_t= 0.0078006 --*
| E(kin)+E(poten)= 2712.443 E(kin)= 1712.151 temperature= 2493.758 |
| E(poten)= 1000.2918912 grad= 13.9053553 ANGL= 71.1736917 |
| BOND= 13.3051433 CDIH= 107.4372827 HBDA= 2.0545460 |
| IMPR= 302.8286029 VDW= 0.0000000 eefxpot= -217.0453523 |
| hbond= 6.6073179 noe= 670.7396207 tDB= 43.1910382 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step= 57 ---- time= 0.40629 ---- delta_t= 0.0080805 --*
| E(kin)+E(poten)= 2754.265 E(kin)= 1693.179 temperature= 2466.125 |
| E(poten)= 1061.0865799 grad= 15.0483137 ANGL= 43.0945666 |
| BOND= 7.0246634 CDIH= 178.9726206 HBDA= 6.4343776 |
| IMPR= 342.2019481 VDW= 0.0000000 eefxpot= -248.4031304 |
| hbond= 12.9495080 noe= 674.8742634 tDB= 43.9377624 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 2437.50
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step= 0 ---- time= 0 ---- delta_t= 0.0080805 --*
| E(kin)+E(poten)= 2762.899 E(kin)= 1693.179 temperature= 2466.125 |
| E(poten)= 1069.7206812 grad= 15.0962898 ANGL= 43.2368470 |
| BOND= 7.0246634 CDIH= 178.9726206 HBDA= 6.4343776 |
| IMPR= 345.0479951 VDW= 0.0000000 eefxpot= -250.4690653 |
| hbond= 12.9495080 noe= 681.4805250 tDB= 45.0432099 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step= 60 ---- time= 0.40438 ---- delta_t= 0.0065742 --*
| E(kin)+E(poten)= 2808.490 E(kin)= 1664.244 temperature= 2423.982 |
| E(poten)= 1144.2456287 grad= 14.4384317 ANGL= 87.0846229 |
| BOND= 5.6888026 CDIH= 103.5522149 HBDA= 1.3871994 |
| IMPR= 411.6126793 VDW= 0.0000000 eefxpot= -240.9226410 |
| hbond= 7.6792769 noe= 723.0811977 tDB= 45.0822760 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 2425.00
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step= 0 ---- time= 0 ---- delta_t= 0.0065742 --*
| E(kin)+E(poten)= 2818.410 E(kin)= 1664.244 temperature= 2423.982 |
| E(poten)= 1154.1650699 grad= 14.5032664 ANGL= 87.3721153 |
| BOND= 5.6888026 CDIH= 103.5522149 HBDA= 1.3871994 |
| IMPR= 415.0360669 VDW= 0.0000000 eefxpot= -242.9263975 |
| hbond= 7.6792769 noe= 730.1592923 tDB= 46.2164992 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step= 58 ---- time= 0.40785 ---- delta_t= 0.0081058 --*
| E(kin)+E(poten)= 2766.803 E(kin)= 1610.896 temperature= 2346.280 |
| E(poten)= 1155.9076232 grad= 16.3452720 ANGL= 85.0888514 |
| BOND= 5.4865093 CDIH= 185.3752066 HBDA= 0.1852943 |
| IMPR= 358.6889276 VDW= 0.0000000 eefxpot= -207.4440588 |
| hbond= 9.4177186 noe= 672.8739219 tDB= 46.2352523 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 2412.50
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step= 0 ---- time= 0 ---- delta_t= 0.0081058 --*
| E(kin)+E(poten)= 2776.092 E(kin)= 1610.896 temperature= 2346.280 |
| E(poten)= 1165.1962482 grad= 16.3995713 ANGL= 85.3697761 |
| BOND= 5.4865093 CDIH= 185.3752066 HBDA= 0.1852943 |
| IMPR= 361.6721725 VDW= 0.0000000 eefxpot= -209.1693879 |
| hbond= 9.4177186 noe= 679.4604580 tDB= 47.3985006 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step= 57 ---- time= 0.40242 ---- delta_t= 0.0073402 --*
| E(kin)+E(poten)= 2796.665 E(kin)= 1648.752 temperature= 2401.417 |
| E(poten)= 1147.9133734 grad= 15.6345609 ANGL= 65.2499088 |
| BOND= 11.8152678 CDIH= 150.5540817 HBDA= 0.6838915 |
| IMPR= 428.7639826 VDW= 0.0000000 eefxpot= -187.4781882 |
| hbond= 18.0237938 noe= 612.9368170 tDB= 47.3638183 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 2400.00
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step= 0 ---- time= 0 ---- delta_t= 0.0073402 --*
| E(kin)+E(poten)= 2806.079 E(kin)= 1648.752 temperature= 2401.417 |
| E(poten)= 1157.3272053 grad= 15.6984930 ANGL= 65.4653235 |
| BOND= 11.8152678 CDIH= 150.5540817 HBDA= 0.6838915 |
| IMPR= 432.3300423 VDW= 0.0000000 eefxpot= -189.0374572 |
| hbond= 18.0237938 noe= 618.9367937 tDB= 48.5554682 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step= 68 ---- time= 0.40307 ---- delta_t= 0.0063738 --*
| E(kin)+E(poten)= 2770.386 E(kin)= 1608.072 temperature= 2342.167 |
| E(poten)= 1162.3145666 grad= 15.8014754 ANGL= 83.4214356 |
| BOND= 21.4090684 CDIH= 129.0433847 HBDA= 1.4082468 |
| IMPR= 426.2659813 VDW= 0.0000000 eefxpot= -174.0077759 |
| hbond= 1.1303752 noe= 625.0768403 tDB= 48.5670102 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 2387.50
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step= 0 ---- time= 0 ---- delta_t= 0.0063738 --*
| E(kin)+E(poten)= 2780.101 E(kin)= 1608.072 temperature= 2342.167 |
| E(poten)= 1172.0287214 grad= 15.8632361 ANGL= 83.6968557 |
| BOND= 21.4090684 CDIH= 129.0433847 HBDA= 1.4082468 |
| IMPR= 429.8112245 VDW= 0.0000000 eefxpot= -175.4549941 |
| hbond= 1.1303752 noe= 631.1956207 tDB= 49.7889395 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step= 64 ---- time= 0.4025 ---- delta_t= 0.0065375 --*
| E(kin)+E(poten)= 2711.905 E(kin)= 1653.437 temperature= 2408.241 |
| E(poten)= 1058.4681818 grad= 14.7433633 ANGL= 69.2211595 |
| BOND= 12.4968919 CDIH= 121.6399027 HBDA= 0.0562386 |
| IMPR= 411.1132008 VDW= 0.0000000 eefxpot= -269.9197772 |
| hbond= 1.1364354 noe= 663.7172292 tDB= 49.0069009 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 2375.00
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step= 0 ---- time= 0 ---- delta_t= 0.0065375 --*
| E(kin)+E(poten)= 2721.038 E(kin)= 1653.437 temperature= 2408.241 |
| E(poten)= 1067.6009434 grad= 14.8024572 ANGL= 69.4496803 |
| BOND= 12.4968919 CDIH= 121.6399027 HBDA= 0.0562386 |
| IMPR= 414.5325413 VDW= 0.0000000 eefxpot= -272.1647736 |
| hbond= 1.1364354 noe= 670.2141668 tDB= 50.2398599 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step= 57 ---- time= 0.40057 ---- delta_t= 0.007755 --*
| E(kin)+E(poten)= 2558.417 E(kin)= 1594.201 temperature= 2321.964 |
| E(poten)= 964.2163135 grad= 14.1856329 ANGL= 70.5674330 |
| BOND= 11.8504382 CDIH= 101.1448664 HBDA= 0.0857204 |
| IMPR= 309.0589120 VDW= 0.0000000 eefxpot= -253.6164960 |
| hbond= 5.4028421 noe= 668.7904538 tDB= 50.9321436 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 2362.50
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step= 0 ---- time= 0 ---- delta_t= 0.007755 --*
| E(kin)+E(poten)= 2566.939 E(kin)= 1594.201 temperature= 2321.964 |
| E(poten)= 972.7384377 grad= 14.2470664 ANGL= 70.8004185 |
| BOND= 11.8504382 CDIH= 101.1448664 HBDA= 0.0857204 |
| IMPR= 311.6293543 VDW= 0.0000000 eefxpot= -255.7258238 |
| hbond= 5.4028421 noe= 675.3370466 tDB= 52.2135750 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step= 53 ---- time= 0.40017 ---- delta_t= 0.0067498 --*
| E(kin)+E(poten)= 2558.667 E(kin)= 1603.441 temperature= 2335.421 |
| E(poten)= 955.2259289 grad= 14.3777388 ANGL= 37.0124735 |
| BOND= 16.4436226 CDIH= 127.7091731 HBDA= 0.5094132 |
| IMPR= 380.4485619 VDW= 0.0000000 eefxpot= -283.7790897 |
| hbond= 3.5469730 noe= 621.2434501 tDB= 52.0913512 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 2350.00
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step= 0 ---- time= 0 ---- delta_t= 0.0067498 --*
| E(kin)+E(poten)= 2566.985 E(kin)= 1603.441 temperature= 2335.421 |
| E(poten)= 963.5439351 grad= 14.4325536 ANGL= 37.1346626 |
| BOND= 16.4436226 CDIH= 127.7091731 HBDA= 0.5094132 |
| IMPR= 383.6127926 VDW= 0.0000000 eefxpot= -286.1393102 |
| hbond= 3.5469730 noe= 627.3246833 tDB= 53.4019250 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step= 61 ---- time= 0.40703 ---- delta_t= 0.0080746 --*
| E(kin)+E(poten)= 2622.706 E(kin)= 1655.490 temperature= 2411.231 |
| E(poten)= 967.2156213 grad= 14.4334916 ANGL= 68.7949557 |
| BOND= 17.5284999 CDIH= 100.7060210 HBDA= 0.0000000 |
| IMPR= 346.1439710 VDW= 0.0000000 eefxpot= -283.1546743 |
| hbond= 8.8021876 noe= 655.6076019 tDB= 52.7870585 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 2337.50
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step= 0 ---- time= 0 ---- delta_t= 0.0080746 --*
| E(kin)+E(poten)= 2631.202 E(kin)= 1655.490 temperature= 2411.231 |
| E(poten)= 975.7123400 grad= 14.4918027 ANGL= 69.0220828 |
| BOND= 17.5284999 CDIH= 100.7060210 HBDA= 0.0000000 |
| IMPR= 349.0228887 VDW= 0.0000000 eefxpot= -285.5097031 |
| hbond= 8.8021876 noe= 662.0252169 tDB= 54.1151462 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step= 59 ---- time= 0.40359 ---- delta_t= 0.006327 --*
| E(kin)+E(poten)= 2570.213 E(kin)= 1594.440 temperature= 2322.312 |
| E(poten)= 975.7731819 grad= 14.2488714 ANGL= 83.9037164 |
| BOND= 4.1257396 CDIH= 95.6098997 HBDA= 1.1393965 |
| IMPR= 355.2771208 VDW= 0.0000000 eefxpot= -308.8065434 |
| hbond= 4.8410022 noe= 684.8791736 tDB= 54.8036766 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 2325.00
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step= 0 ---- time= 0 ---- delta_t= 0.006327 --*
| E(kin)+E(poten)= 2578.960 E(kin)= 1594.440 temperature= 2322.312 |
| E(poten)= 984.5197142 grad= 14.3126807 ANGL= 84.1807244 |
| BOND= 4.1257396 CDIH= 95.6098997 HBDA= 1.1393965 |
| IMPR= 358.2319653 VDW= 0.0000000 eefxpot= -311.3748915 |
| hbond= 4.8410022 noe= 691.5833820 tDB= 56.1824960 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step= 61 ---- time= 0.40289 ---- delta_t= 0.0061531 --*
| E(kin)+E(poten)= 2601.019 E(kin)= 1584.225 temperature= 2307.433 |
| E(poten)= 1016.7939136 grad= 14.1825066 ANGL= 64.9993988 |
| BOND= 6.2395839 CDIH= 126.7758557 HBDA= 0.1191059 |
| IMPR= 352.3924303 VDW= 0.0000000 eefxpot= -299.5218972 |
| hbond= 5.7496023 noe= 703.4640374 tDB= 56.5757964 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 2312.50
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step= 0 ---- time= 0 ---- delta_t= 0.0061531 --*
| E(kin)+E(poten)= 2609.983 E(kin)= 1584.225 temperature= 2307.433 |
| E(poten)= 1025.7576313 grad= 14.2412901 ANGL= 65.2139914 |
| BOND= 6.2395839 CDIH= 126.7758557 HBDA= 0.1191059 |
| IMPR= 355.3233733 VDW= 0.0000000 eefxpot= -302.0131017 |
| hbond= 5.7496023 noe= 710.3500057 tDB= 57.9992146 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step= 69 ---- time= 0.40102 ---- delta_t= 0.0067005 --*
| E(kin)+E(poten)= 2534.282 E(kin)= 1584.935 temperature= 2308.468 |
| E(poten)= 949.3468446 grad= 14.1543340 ANGL= 63.8730860 |
| BOND= 2.9754756 CDIH= 122.7849444 HBDA= 1.4598166 |
| IMPR= 304.3252435 VDW= 0.0000000 eefxpot= -231.0789099 |
| hbond= 2.1624652 noe= 624.7507451 tDB= 58.0939780 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 2300.00
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step= 0 ---- time= 0 ---- delta_t= 0.0067005 --*
| E(kin)+E(poten)= 2542.680 E(kin)= 1584.935 temperature= 2308.468 |
| E(poten)= 957.7441177 grad= 14.2147313 ANGL= 64.0839551 |
| BOND= 2.9754756 CDIH= 122.7849444 HBDA= 1.4598166 |
| IMPR= 306.8563028 VDW= 0.0000000 eefxpot= -233.0007827 |
| hbond= 2.1624652 noe= 630.8663655 tDB= 59.5555751 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step= 62 ---- time= 0.40143 ---- delta_t= 0.0074506 --*
| E(kin)+E(poten)= 2531.182 E(kin)= 1581.590 temperature= 2303.595 |
| E(poten)= 949.5921154 grad= 13.4795007 ANGL= 79.3657551 |
| BOND= 4.5051896 CDIH= 79.2835665 HBDA= 0.0887493 |
| IMPR= 295.0986120 VDW= 0.0000000 eefxpot= -177.2826507 |
| hbond= 4.0177256 noe= 605.1238749 tDB= 59.3912931 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 2287.50
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step= 0 ---- time= 0 ---- delta_t= 0.0074506 --*
| E(kin)+E(poten)= 2539.841 E(kin)= 1581.590 temperature= 2303.595 |
| E(poten)= 958.2516951 grad= 13.5465884 ANGL= 79.6277768 |
| BOND= 4.5051896 CDIH= 79.2835665 HBDA= 0.0887493 |
| IMPR= 297.5529426 VDW= 0.0000000 eefxpot= -178.7571078 |
| hbond= 4.0177256 noe= 611.0473102 tDB= 60.8855423 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step= 59 ---- time= 0.40035 ---- delta_t= 0.0078493 --*
| E(kin)+E(poten)= 2604.828 E(kin)= 1575.806 temperature= 2295.172 |
| E(poten)= 1029.0218151 grad= 15.1641027 ANGL= 66.3640842 |
| BOND= 2.4964004 CDIH= 148.1044532 HBDA= 0.0000000 |
| IMPR= 346.1527343 VDW= 0.0000000 eefxpot= -243.1463872 |
| hbond= 1.2581671 noe= 647.3226898 tDB= 60.4696733 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 2275.00
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step= 0 ---- time= 0 ---- delta_t= 0.0078493 --*
| E(kin)+E(poten)= 2613.762 E(kin)= 1575.806 temperature= 2295.172 |
| E(poten)= 1037.9555083 grad= 15.2252059 ANGL= 66.5831837 |
| BOND= 2.4964004 CDIH= 148.1044532 HBDA= 0.0000000 |
| IMPR= 349.0318054 VDW= 0.0000000 eefxpot= -245.1687192 |
| hbond= 1.2581671 noe= 653.6591722 tDB= 61.9910454 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step= 58 ---- time= 0.40344 ---- delta_t= 0.007374 --*
| E(kin)+E(poten)= 2560.976 E(kin)= 1611.697 temperature= 2347.446 |
| E(poten)= 949.2798901 grad= 13.0241699 ANGL= 56.0846008 |
| BOND= 4.7360180 CDIH= 93.7057786 HBDA= 0.8786549 |
| IMPR= 323.6447330 VDW= 0.0000000 eefxpot= -265.4046589 |
| hbond= 1.5732090 noe= 672.1012558 tDB= 61.9602991 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 2262.50
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step= 0 ---- time= 0 ---- delta_t= 0.007374 --*
| E(kin)+E(poten)= 2569.784 E(kin)= 1611.697 temperature= 2347.446 |
| E(poten)= 958.0873535 grad= 13.0836134 ANGL= 56.2697626 |
| BOND= 4.7360180 CDIH= 93.7057786 HBDA= 0.8786549 |
| IMPR= 326.3365275 VDW= 0.0000000 eefxpot= -267.6120633 |
| hbond= 1.5732090 noe= 678.6802894 tDB= 63.5191769 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step= 61 ---- time= 0.40543 ---- delta_t= 0.0074714 --*
| E(kin)+E(poten)= 2478.030 E(kin)= 1549.093 temperature= 2256.264 |
| E(poten)= 928.9366853 grad= 14.0514338 ANGL= 69.8135186 |
| BOND= 13.5544192 CDIH= 86.1939757 HBDA= 1.4704151 |
| IMPR= 324.4443787 VDW= 0.0000000 eefxpot= -274.5771516 |
| hbond= 0.4714359 noe= 643.3538622 tDB= 64.2118313 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 2250.00
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step= 0 ---- time= 0 ---- delta_t= 0.0074714 --*
| E(kin)+E(poten)= 2486.588 E(kin)= 1549.093 temperature= 2256.264 |
| E(poten)= 937.4951008 grad= 14.1135896 ANGL= 70.0440032 |
| BOND= 13.5544192 CDIH= 86.1939757 HBDA= 1.4704151 |
| IMPR= 327.1427149 VDW= 0.0000000 eefxpot= -276.8607524 |
| hbond= 0.4714359 noe= 649.6515160 tDB= 65.8273732 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step= 64 ---- time= 0.40461 ---- delta_t= 0.0073098 --*
| E(kin)+E(poten)= 2532.810 E(kin)= 1559.630 temperature= 2271.611 |
| E(poten)= 973.1805155 grad= 14.1286311 ANGL= 76.2454072 |
| BOND= 6.1109184 CDIH= 116.4601724 HBDA= 1.9037406 |
| IMPR= 345.6384536 VDW= 0.0000000 eefxpot= -325.4364542 |
| hbond= 9.6635123 noe= 677.2603973 tDB= 65.3343678 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 2237.50
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step= 0 ---- time= 0 ---- delta_t= 0.0073098 --*
| E(kin)+E(poten)= 2541.504 E(kin)= 1559.630 temperature= 2271.611 |
| E(poten)= 981.8736120 grad= 14.1893860 ANGL= 76.4971204 |
| BOND= 6.1109184 CDIH= 116.4601724 HBDA= 1.9037406 |
| IMPR= 348.5132005 VDW= 0.0000000 eefxpot= -328.1431768 |
| hbond= 9.6635123 noe= 683.8899929 tDB= 66.9781312 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step= 57 ---- time= 0.40255 ---- delta_t= 0.0082866 --*
| E(kin)+E(poten)= 2505.948 E(kin)= 1524.938 temperature= 2221.081 |
| E(poten)= 981.0099113 grad= 14.0348449 ANGL= 75.3911709 |
| BOND= 7.2069767 CDIH= 140.8557897 HBDA= 0.6130432 |
| IMPR= 280.6363729 VDW= 0.0000000 eefxpot= -272.4954872 |
| hbond= 6.4494219 noe= 674.7477822 tDB= 67.6048411 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 2225.00
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step= 0 ---- time= 0 ---- delta_t= 0.0082866 --*
| E(kin)+E(poten)= 2514.570 E(kin)= 1524.938 temperature= 2221.081 |
| E(poten)= 989.6323382 grad= 14.0908088 ANGL= 75.6400827 |
| BOND= 7.2069767 CDIH= 140.8557897 HBDA= 0.6130432 |
| IMPR= 282.9704393 VDW= 0.0000000 eefxpot= -274.7618454 |
| hbond= 6.4494219 noe= 681.3527027 tDB= 69.3057275 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step= 59 ---- time= 0.40236 ---- delta_t= 0.0077219 --*
| E(kin)+E(poten)= 2519.468 E(kin)= 1545.327 temperature= 2250.778 |
| E(poten)= 974.1410157 grad= 13.5262058 ANGL= 50.9445202 |
| BOND= 3.3195954 CDIH= 111.8547195 HBDA= 3.0683443 |
| IMPR= 389.7239086 VDW= 0.0000000 eefxpot= -331.7312080 |
| hbond= 0.4747161 noe= 677.4128814 tDB= 69.0735382 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 2212.50
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step= 0 ---- time= 0 ---- delta_t= 0.0077219 --*
| E(kin)+E(poten)= 2528.487 E(kin)= 1545.327 temperature= 2250.778 |
| E(poten)= 983.1604529 grad= 13.5909317 ANGL= 51.1127022 |
| BOND= 3.3195954 CDIH= 111.8547195 HBDA= 3.0683443 |
| IMPR= 392.9653150 VDW= 0.0000000 eefxpot= -334.4902783 |
| hbond= 0.4747161 noe= 684.0439416 tDB= 70.8113969 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step= 57 ---- time= 0.40454 ---- delta_t= 0.0066156 --*
| E(kin)+E(poten)= 2543.000 E(kin)= 1507.273 temperature= 2195.353 |
| E(poten)= 1035.7269640 grad= 15.4934725 ANGL= 82.2230337 |
| BOND= 28.9773377 CDIH= 115.1820524 HBDA= 0.6437450 |
| IMPR= 339.1124809 VDW= 0.0000000 eefxpot= -328.2275520 |
| hbond= 1.8066099 noe= 725.6243073 tDB= 70.3849492 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 2200.00
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step= 0 ---- time= 0 ---- delta_t= 0.0066156 --*
| E(kin)+E(poten)= 2552.236 E(kin)= 1507.273 temperature= 2195.353 |
| E(poten)= 1044.9626988 grad= 15.5540757 ANGL= 82.4944892 |
| BOND= 28.9773377 CDIH= 115.1820524 HBDA= 0.6437450 |
| IMPR= 341.9327964 VDW= 0.0000000 eefxpot= -330.9573401 |
| hbond= 1.8066099 noe= 732.7272182 tDB= 72.1557902 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step= 68 ---- time= 0.40147 ---- delta_t= 0.0068863 --*
| E(kin)+E(poten)= 2522.502 E(kin)= 1519.656 temperature= 2213.389 |
| E(poten)= 1002.8460727 grad= 15.3326917 ANGL= 59.6638560 |
| BOND= 28.2967272 CDIH= 106.7332073 HBDA= 0.0000000 |
| IMPR= 385.7424425 VDW= 0.0000000 eefxpot= -338.9927729 |
| hbond= 5.7516955 noe= 683.2133392 tDB= 72.4375778 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 2187.50
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step= 0 ---- time= 0 ---- delta_t= 0.0068863 --*
| E(kin)+E(poten)= 2531.599 E(kin)= 1519.656 temperature= 2213.389 |
| E(poten)= 1011.9422930 grad= 15.3930016 ANGL= 59.8608417 |
| BOND= 28.2967272 CDIH= 106.7332073 HBDA= 0.0000000 |
| IMPR= 388.9508394 VDW= 0.0000000 eefxpot= -341.8123313 |
| hbond= 5.7516955 noe= 689.9012676 tDB= 74.2600455 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step= 61 ---- time= 0.4015 ---- delta_t= 0.0065258 --*
| E(kin)+E(poten)= 2454.213 E(kin)= 1554.700 temperature= 2264.430 |
| E(poten)= 899.5128830 grad= 12.8395630 ANGL= 64.8514580 |
| BOND= 2.7503031 CDIH= 80.9170393 HBDA= 0.7235818 |
| IMPR= 291.3678621 VDW= 0.0000000 eefxpot= -306.4434903 |
| hbond= 6.9321312 noe= 684.4356758 tDB= 73.9783219 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 2175.00
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step= 0 ---- time= 0 ---- delta_t= 0.0065258 --*
| E(kin)+E(poten)= 2462.863 E(kin)= 1554.700 temperature= 2264.430 |
| E(poten)= 908.1626324 grad= 12.9017948 ANGL= 65.0655547 |
| BOND= 2.7503031 CDIH= 80.9170393 HBDA= 0.7235818 |
| IMPR= 293.7910932 VDW= 0.0000000 eefxpot= -308.9921014 |
| hbond= 6.9321312 noe= 691.1354700 tDB= 75.8395606 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step= 63 ---- time= 0.40552 ---- delta_t= 0.0080377 --*
| E(kin)+E(poten)= 2426.001 E(kin)= 1489.155 temperature= 2168.963 |
| E(poten)= 936.8463274 grad= 13.7535626 ANGL= 80.7297202 |
| BOND= 3.1126542 CDIH= 66.9530974 HBDA= 0.5991229 |
| IMPR= 346.6650620 VDW= 0.0000000 eefxpot= -283.6006188 |
| hbond= 0.2693985 noe= 646.6504584 tDB= 75.4674327 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 2162.50
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step= 0 ---- time= 0 ---- delta_t= 0.0080377 --*
| E(kin)+E(poten)= 2435.021 E(kin)= 1489.155 temperature= 2168.963 |
| E(poten)= 945.8659966 grad= 13.8240037 ANGL= 80.9962418 |
| BOND= 3.1126542 CDIH= 66.9530974 HBDA= 0.5991229 |
| IMPR= 349.5483230 VDW= 0.0000000 eefxpot= -285.9593642 |
| hbond= 0.2693985 noe= 652.9803858 tDB= 77.3661373 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step= 63 ---- time= 0.4035 ---- delta_t= 0.0073039 --*
| E(kin)+E(poten)= 2347.772 E(kin)= 1468.748 temperature= 2139.240 |
| E(poten)= 879.0243315 grad= 14.1113946 ANGL= 78.6035227 |
| BOND= 4.8090375 CDIH= 122.1470234 HBDA= 3.6040778 |
| IMPR= 247.1116366 VDW= 0.0000000 eefxpot= -339.9821908 |
| hbond= 4.9617857 noe= 680.5751915 tDB= 77.1942471 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 2150.00
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step= 0 ---- time= 0 ---- delta_t= 0.0073039 --*
| E(kin)+E(poten)= 2355.863 E(kin)= 1468.748 temperature= 2139.240 |
| E(poten)= 887.1156081 grad= 14.1714592 ANGL= 78.8630410 |
| BOND= 4.8090375 CDIH= 122.1470234 HBDA= 3.6040778 |
| IMPR= 249.1668539 VDW= 0.0000000 eefxpot= -342.8098086 |
| hbond= 4.9617857 noe= 687.2371798 tDB= 79.1364177 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step= 62 ---- time= 0.40176 ---- delta_t= 0.0061811 --*
| E(kin)+E(poten)= 2371.886 E(kin)= 1493.959 temperature= 2175.960 |
| E(poten)= 877.9273363 grad= 12.7020698 ANGL= 34.0648149 |
| BOND= 2.7078868 CDIH= 154.0634114 HBDA= 1.6907414 |
| IMPR= 270.5172911 VDW= 0.0000000 eefxpot= -344.3336641 |
| hbond= 4.8237050 noe= 675.2294424 tDB= 79.1637075 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 2137.50
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step= 0 ---- time= 0 ---- delta_t= 0.0061811 --*
| E(kin)+E(poten)= 2379.986 E(kin)= 1493.959 temperature= 2175.960 |
| E(poten)= 886.0271472 grad= 12.7546237 ANGL= 34.1772775 |
| BOND= 2.7078868 CDIH= 154.0634114 HBDA= 1.6907414 |
| IMPR= 272.7673037 VDW= 0.0000000 eefxpot= -347.1976403 |
| hbond= 4.8237050 noe= 681.8390502 tDB= 81.1554116 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step= 67 ---- time= 0.40449 ---- delta_t= 0.007697 --*
| E(kin)+E(poten)= 2317.993 E(kin)= 1483.927 temperature= 2161.349 |
| E(poten)= 834.0658195 grad= 14.2684872 ANGL= 56.2136590 |
| BOND= 16.0175236 CDIH= 114.9283959 HBDA= 1.8445778 |
| IMPR= 301.7836517 VDW= 0.0000000 eefxpot= -336.9791785 |
| hbond= 0.4235593 noe= 598.4925205 tDB= 81.3411101 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 2125.00
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step= 0 ---- time= 0 ---- delta_t= 0.007697 --*
| E(kin)+E(poten)= 2325.791 E(kin)= 1483.927 temperature= 2161.349 |
| E(poten)= 841.8637503 grad= 14.3290489 ANGL= 56.3992421 |
| BOND= 16.0175236 CDIH= 114.9283959 HBDA= 1.8445778 |
| IMPR= 304.2935704 VDW= 0.0000000 eefxpot= -339.7818165 |
| hbond= 0.4235593 noe= 604.3511038 tDB= 83.3875938 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step= 60 ---- time= 0.40456 ---- delta_t= 0.007378 --*
| E(kin)+E(poten)= 2294.392 E(kin)= 1466.876 temperature= 2136.515 |
| E(poten)= 827.5150753 grad= 13.3339213 ANGL= 43.5973999 |
| BOND= 21.4693579 CDIH= 116.8620037 HBDA= 0.0002581 |
| IMPR= 258.1556304 VDW= 0.0000000 eefxpot= -336.4023696 |
| hbond= 2.1003687 noe= 637.7445784 tDB= 83.9878478 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 2112.50
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step= 0 ---- time= 0 ---- delta_t= 0.007378 --*
| E(kin)+E(poten)= 2302.240 E(kin)= 1466.876 temperature= 2136.515 |
| E(poten)= 835.3639994 grad= 13.3851130 ANGL= 43.7413361 |
| BOND= 21.4693579 CDIH= 116.8620037 HBDA= 0.0002581 |
| IMPR= 260.3027372 VDW= 0.0000000 eefxpot= -339.2002626 |
| hbond= 2.1003687 noe= 643.9872706 tDB= 86.1009297 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step= 61 ---- time= 0.40472 ---- delta_t= 0.0080484 --*
| E(kin)+E(poten)= 2343.112 E(kin)= 1486.518 temperature= 2165.123 |
| E(poten)= 856.5933500 grad= 13.0062210 ANGL= 41.4815666 |
| BOND= 1.9755662 CDIH= 140.5040363 HBDA= 0.0867815 |
| IMPR= 313.4628518 VDW= 0.0000000 eefxpot= -346.3382102 |
| hbond= 4.8423324 noe= 614.0547769 tDB= 86.5236486 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 2100.00
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step= 0 ---- time= 0 ---- delta_t= 0.0080484 --*
| E(kin)+E(poten)= 2351.163 E(kin)= 1486.518 temperature= 2165.123 |
| E(poten)= 864.6445823 grad= 13.0681957 ANGL= 41.6185127 |
| BOND= 1.9755662 CDIH= 140.5040363 HBDA= 0.0867815 |
| IMPR= 316.0699496 VDW= 0.0000000 eefxpot= -349.2187352 |
| hbond= 4.8423324 noe= 620.0656233 tDB= 88.7005156 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step= 57 ---- time= 0.40411 ---- delta_t= 0.0092409 --*
| E(kin)+E(poten)= 2226.538 E(kin)= 1463.064 temperature= 2130.962 |
| E(poten)= 763.4733768 grad= 13.7750860 ANGL= 71.0796359 |
| BOND= 2.7320257 CDIH= 103.7161459 HBDA= 0.0037021 |
| IMPR= 295.8648248 VDW= 0.0000000 eefxpot= -330.8462421 |
| hbond= 3.7829139 noe= 529.2095358 tDB= 87.9308349 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 2087.50
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step= 0 ---- time= 0 ---- delta_t= 0.0092409 --*
| E(kin)+E(poten)= 2233.874 E(kin)= 1463.064 temperature= 2130.962 |
| E(poten)= 770.8096985 grad= 13.8395786 ANGL= 71.3142980 |
| BOND= 2.7320257 CDIH= 103.7161459 HBDA= 0.0037021 |
| IMPR= 298.3255034 VDW= 0.0000000 eefxpot= -333.5978576 |
| hbond= 3.7829139 noe= 534.3898476 tDB= 90.1431196 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step= 60 ---- time= 0.40087 ---- delta_t= 0.0069231 --*
| E(kin)+E(poten)= 2244.303 E(kin)= 1427.874 temperature= 2079.707 |
| E(poten)= 816.4293284 grad= 14.2234905 ANGL= 66.8587630 |
| BOND= 20.4536209 CDIH= 92.8163738 HBDA= 0.0376342 |
| IMPR= 274.3700052 VDW= 0.0000000 eefxpot= -362.4963012 |
| hbond= 14.1966066 noe= 619.3834240 tDB= 90.8092019 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 2075.00
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step= 0 ---- time= 0 ---- delta_t= 0.0069231 --*
| E(kin)+E(poten)= 2252.138 E(kin)= 1427.874 temperature= 2079.707 |
| E(poten)= 824.2648487 grad= 14.2821662 ANGL= 67.0795011 |
| BOND= 20.4536209 CDIH= 92.8163738 HBDA= 0.0376342 |
| IMPR= 276.6520313 VDW= 0.0000000 eefxpot= -365.5113029 |
| hbond= 14.1966066 noe= 625.4464719 tDB= 93.0939118 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step= 62 ---- time= 0.40475 ---- delta_t= 0.006346 --*
| E(kin)+E(poten)= 2161.535 E(kin)= 1416.067 temperature= 2062.510 |
| E(poten)= 745.4681382 grad= 14.0075081 ANGL= 73.3124382 |
| BOND= 3.3182132 CDIH= 112.5521352 HBDA= 0.4511882 |
| IMPR= 232.7043567 VDW= 0.0000000 eefxpot= -377.6241039 |
| hbond= 5.4366163 noe= 603.3289372 tDB= 91.9883571 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 2062.50
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step= 0 ---- time= 0 ---- delta_t= 0.006346 --*
| E(kin)+E(poten)= 2168.792 E(kin)= 1416.067 temperature= 2062.510 |
| E(poten)= 752.7251195 grad= 14.0640386 ANGL= 73.5544673 |
| BOND= 3.3182132 CDIH= 112.5521352 HBDA= 0.4511882 |
| IMPR= 234.6397112 VDW= 0.0000000 eefxpot= -380.7647262 |
| hbond= 5.4366163 noe= 609.2348142 tDB= 94.3027000 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step= 64 ---- time= 0.40593 ---- delta_t= 0.0064301 --*
| E(kin)+E(poten)= 2271.140 E(kin)= 1434.185 temperature= 2088.899 |
| E(poten)= 836.9549892 grad= 14.1611059 ANGL= 44.1957721 |
| BOND= 20.5193661 CDIH= 144.8107438 HBDA= 0.1956348 |
| IMPR= 288.6906837 VDW= 0.0000000 eefxpot= -452.0795077 |
| hbond= 1.4994984 noe= 695.1817793 tDB= 93.9410188 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 2050.00
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step= 0 ---- time= 0 ---- delta_t= 0.0064301 --*
| E(kin)+E(poten)= 2279.095 E(kin)= 1434.185 temperature= 2088.899 |
| E(poten)= 844.9103752 grad= 14.2114396 ANGL= 44.3416888 |
| BOND= 20.5193661 CDIH= 144.8107438 HBDA= 0.1956348 |
| IMPR= 291.0917962 VDW= 0.0000000 eefxpot= -455.8395659 |
| hbond= 1.4994984 noe= 701.9866965 tDB= 96.3045165 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step= 67 ---- time= 0.40497 ---- delta_t= 0.0070525 --*
| E(kin)+E(poten)= 2269.670 E(kin)= 1429.842 temperature= 2082.573 |
| E(poten)= 839.8280907 grad= 14.1698172 ANGL= 51.8011214 |
| BOND= 1.3497565 CDIH= 145.1571462 HBDA= 2.2740538 |
| IMPR= 325.6752300 VDW= 0.0000000 eefxpot= -398.0758005 |
| hbond= 2.1975487 noe= 614.3840183 tDB= 95.0650165 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 2037.50
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step= 0 ---- time= 0 ---- delta_t= 0.0070525 --*
| E(kin)+E(poten)= 2277.645 E(kin)= 1429.842 temperature= 2082.573 |
| E(poten)= 847.8028747 grad= 14.2371872 ANGL= 51.9721329 |
| BOND= 1.3497565 CDIH= 145.1571462 HBDA= 2.2740538 |
| IMPR= 328.3839124 VDW= 0.0000000 eefxpot= -401.3866477 |
| hbond= 2.1975487 noe= 620.3981825 tDB= 97.4567894 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step= 60 ---- time= 0.40291 ---- delta_t= 0.0076704 --*
| E(kin)+E(poten)= 2222.092 E(kin)= 1376.402 temperature= 2004.738 |
| E(poten)= 845.6897913 grad= 14.8021057 ANGL= 79.0687032 |
| BOND= 3.9891016 CDIH= 145.7813850 HBDA= 0.0000000 |
| IMPR= 292.3865203 VDW= 0.0000000 eefxpot= -387.2654371 |
| hbond= 7.4028078 noe= 606.5119164 tDB= 97.8147940 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 2025.00
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step= 0 ---- time= 0 ---- delta_t= 0.0076704 --*
| E(kin)+E(poten)= 2229.961 E(kin)= 1376.402 temperature= 2004.738 |
| E(poten)= 853.5596939 grad= 14.8621599 ANGL= 79.3297483 |
| BOND= 3.9891016 CDIH= 145.7813850 HBDA= 0.0000000 |
| IMPR= 294.8182468 VDW= 0.0000000 eefxpot= -390.4862547 |
| hbond= 7.4028078 noe= 612.4488991 tDB= 100.2757598 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step= 60 ---- time= 0.40264 ---- delta_t= 0.0070216 --*
| E(kin)+E(poten)= 2133.920 E(kin)= 1389.297 temperature= 2023.520 |
| E(poten)= 744.6234141 grad= 14.2387827 ANGL= 87.0841333 |
| BOND= 4.4744623 CDIH= 109.6479791 HBDA= 8.4806824 |
| IMPR= 307.3113539 VDW= 0.0000000 eefxpot= -467.4597681 |
| hbond= 3.7000019 noe= 590.7534367 tDB= 100.6311325 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 2012.50
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step= 0 ---- time= 0 ---- delta_t= 0.0070216 --*
| E(kin)+E(poten)= 2141.190 E(kin)= 1389.297 temperature= 2023.520 |
| E(poten)= 751.8934852 grad= 14.3043495 ANGL= 87.3716397 |
| BOND= 4.4744623 CDIH= 109.6479791 HBDA= 8.4806824 |
| IMPR= 309.8672889 VDW= 0.0000000 eefxpot= -471.3476713 |
| hbond= 3.7000019 noe= 596.5361600 tDB= 103.1629421 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step= 71 ---- time= 0.40399 ---- delta_t= 0.0057031 --*
| E(kin)+E(poten)= 2212.116 E(kin)= 1402.274 temperature= 2042.420 |
| E(poten)= 809.8423677 grad= 14.7365869 ANGL= 66.3760206 |
| BOND= 0.5772573 CDIH= 149.7220343 HBDA= 0.1445616 |
| IMPR= 337.8700693 VDW= 0.0000000 eefxpot= -383.4896820 |
| hbond= 2.1816385 noe= 532.7232880 tDB= 103.7371801 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 2000.00
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step= 0 ---- time= 0 ---- delta_t= 0.0057031 --*
| E(kin)+E(poten)= 2219.780 E(kin)= 1402.274 temperature= 2042.420 |
| E(poten)= 817.5068126 grad= 14.8059013 ANGL= 66.5951559 |
| BOND= 0.5772573 CDIH= 149.7220343 HBDA= 0.1445616 |
| IMPR= 340.6801860 VDW= 0.0000000 eefxpot= -386.6792240 |
| hbond= 2.1816385 noe= 537.9380617 tDB= 106.3471412 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step= 65 ---- time= 0.4031 ---- delta_t= 0.0067843 --*
| E(kin)+E(poten)= 2209.639 E(kin)= 1392.594 temperature= 2028.321 |
| E(poten)= 817.0454106 grad= 15.3602392 ANGL= 52.2481962 |
| BOND= 2.5712422 CDIH= 138.2320822 HBDA= 0.0013938 |
| IMPR= 415.3223709 VDW= 0.0000000 eefxpot= -432.2455585 |
| hbond= 5.0962272 noe= 528.8926889 tDB= 106.9267676 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 1987.50
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step= 0 ---- time= 0 ---- delta_t= 0.0067843 --*
| E(kin)+E(poten)= 2217.538 E(kin)= 1392.594 temperature= 2028.321 |
| E(poten)= 824.9445578 grad= 15.4304907 ANGL= 52.4206936 |
| BOND= 2.5712422 CDIH= 138.2320822 HBDA= 0.0013938 |
| IMPR= 418.7766154 VDW= 0.0000000 eefxpot= -435.8405535 |
| hbond= 5.0962272 noe= 534.0698957 tDB= 109.6169611 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step= 59 ---- time= 0.40504 ---- delta_t= 0.0067874 --*
| E(kin)+E(poten)= 2117.960 E(kin)= 1371.240 temperature= 1997.219 |
| E(poten)= 746.7205225 grad= 15.3134299 ANGL= 97.2734927 |
| BOND= 5.3848254 CDIH= 75.7521951 HBDA= 6.2704252 |
| IMPR= 321.9382852 VDW= 0.0000000 eefxpot= -413.2277493 |
| hbond= 11.7692256 noe= 532.6891571 tDB= 108.8706657 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 1975.00
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step= 0 ---- time= 0 ---- delta_t= 0.0067874 --*
| E(kin)+E(poten)= 2125.476 E(kin)= 1371.240 temperature= 1997.219 |
| E(poten)= 754.2358891 grad= 15.3862770 ANGL= 97.5946289 |
| BOND= 5.3848254 CDIH= 75.7521951 HBDA= 6.2704252 |
| IMPR= 324.6158652 VDW= 0.0000000 eefxpot= -416.6645893 |
| hbond= 11.7692256 noe= 537.9035422 tDB= 111.6097708 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step= 59 ---- time= 0.40081 ---- delta_t= 0.0073428 --*
| E(kin)+E(poten)= 2118.510 E(kin)= 1334.675 temperature= 1943.963 |
| E(poten)= 783.8346848 grad= 14.9372520 ANGL= 58.3866793 |
| BOND= 2.9247927 CDIH= 137.4500275 HBDA= 1.4628256 |
| IMPR= 372.7935527 VDW= 0.0000000 eefxpot= -433.8815297 |
| hbond= 6.2320707 noe= 525.5724347 tDB= 112.8938313 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 1962.50
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step= 0 ---- time= 0 ---- delta_t= 0.0073428 --*
| E(kin)+E(poten)= 2126.180 E(kin)= 1334.675 temperature= 1943.963 |
| E(poten)= 791.5043538 grad= 15.0089880 ANGL= 58.5794457 |
| BOND= 2.9247927 CDIH= 137.4500275 HBDA= 1.4628256 |
| IMPR= 375.8941739 VDW= 0.0000000 eefxpot= -437.4902356 |
| hbond= 6.2320707 noe= 530.7170876 tDB= 115.7341658 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step= 64 ---- time= 0.40116 ---- delta_t= 0.0060047 --*
| E(kin)+E(poten)= 2046.774 E(kin)= 1330.056 temperature= 1937.234 |
| E(poten)= 716.7179620 grad= 14.3709990 ANGL= 83.1189013 |
| BOND= 9.2793093 CDIH= 133.5268245 HBDA= 0.1430672 |
| IMPR= 297.6754306 VDW= 0.0000000 eefxpot= -506.5246216 |
| hbond= 12.3525756 noe= 571.6734404 tDB= 115.4730346 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 1950.00
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step= 0 ---- time= 0 ---- delta_t= 0.0060047 --*
| E(kin)+E(poten)= 2053.812 E(kin)= 1330.056 temperature= 1937.234 |
| E(poten)= 723.7566266 grad= 14.4288639 ANGL= 83.3933060 |
| BOND= 9.2793093 CDIH= 133.5268245 HBDA= 0.1430672 |
| IMPR= 300.1511647 VDW= 0.0000000 eefxpot= -510.7373317 |
| hbond= 12.3525756 noe= 577.2694527 tDB= 118.3782583 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step= 69 ---- time= 0.4024 ---- delta_t= 0.0064361 --*
| E(kin)+E(poten)= 2091.873 E(kin)= 1330.939 temperature= 1938.522 |
| E(poten)= 760.9333424 grad= 14.5446082 ANGL= 71.4209082 |
| BOND= 1.3235909 CDIH= 129.7191444 HBDA= 0.9452583 |
| IMPR= 304.3889014 VDW= 0.0000000 eefxpot= -471.6351286 |
| hbond= 14.3485369 noe= 592.8171534 tDB= 117.6049776 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 1937.50
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step= 0 ---- time= 0 ---- delta_t= 0.0064361 --*
| E(kin)+E(poten)= 2099.479 E(kin)= 1330.939 temperature= 1938.522 |
| E(poten)= 768.5399433 grad= 14.6103662 ANGL= 71.6567009 |
| BOND= 1.3235909 CDIH= 129.7191444 HBDA= 0.9452583 |
| IMPR= 306.9206246 VDW= 0.0000000 eefxpot= -475.5579051 |
| hbond= 14.3485369 noe= 598.6201282 tDB= 120.5638642 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step= 68 ---- time= 0.40264 ---- delta_t= 0.007172 --*
| E(kin)+E(poten)= 2011.301 E(kin)= 1300.991 temperature= 1894.901 |
| E(poten)= 710.3102392 grad= 15.7442481 ANGL= 87.4448698 |
| BOND= 11.9707041 CDIH= 115.8776968 HBDA= 0.9658523 |
| IMPR= 309.8837799 VDW= 0.0000000 eefxpot= -459.3687832 |
| hbond= 19.0682570 noe= 503.0399476 tDB= 121.4279150 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 1925.00
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step= 0 ---- time= 0 ---- delta_t= 0.007172 --*
| E(kin)+E(poten)= 2018.326 E(kin)= 1300.991 temperature= 1894.901 |
| E(poten)= 717.3348371 grad= 15.8111265 ANGL= 87.7335705 |
| BOND= 11.9707041 CDIH= 115.8776968 HBDA= 0.9658523 |
| IMPR= 312.4610736 VDW= 0.0000000 eefxpot= -463.1893391 |
| hbond= 19.0682570 noe= 507.9640863 tDB= 124.4829356 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step= 62 ---- time= 0.40239 ---- delta_t= 0.0062855 --*
| E(kin)+E(poten)= 2041.919 E(kin)= 1323.886 temperature= 1928.248 |
| E(poten)= 718.0328774 grad= 15.7613394 ANGL= 60.5478712 |
| BOND= 10.9590907 CDIH= 121.8058493 HBDA= 0.1435931 |
| IMPR= 375.8549061 VDW= 0.0000000 eefxpot= -462.8765525 |
| hbond= 6.6706918 noe= 478.8940266 tDB= 126.0334011 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 1912.50
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step= 0 ---- time= 0 ---- delta_t= 0.0062855 --*
| E(kin)+E(poten)= 2049.253 E(kin)= 1323.886 temperature= 1928.248 |
| E(poten)= 725.3677298 grad= 15.8345182 ANGL= 60.7477628 |
| BOND= 10.9590907 CDIH= 121.8058493 HBDA= 0.1435931 |
| IMPR= 378.9809072 VDW= 0.0000000 eefxpot= -466.7263163 |
| hbond= 6.6706918 noe= 483.5818349 tDB= 129.2043163 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step= 64 ---- time= 0.40108 ---- delta_t= 0.0067418 --*
| E(kin)+E(poten)= 2050.466 E(kin)= 1306.093 temperature= 1902.332 |
| E(poten)= 744.3731374 grad= 14.4112770 ANGL= 77.4570029 |
| BOND= 2.1166584 CDIH= 73.3605116 HBDA= 0.0631156 |
| IMPR= 341.3101096 VDW= 0.0000000 eefxpot= -490.3416220 |
| hbond= 4.1905752 noe= 608.5140751 tDB= 127.7027109 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 1900.00
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step= 0 ---- time= 0 ---- delta_t= 0.0067418 --*
| E(kin)+E(poten)= 2058.652 E(kin)= 1306.093 temperature= 1902.332 |
| E(poten)= 752.5589595 grad= 14.4880600 ANGL= 77.7127302 |
| BOND= 2.1166584 CDIH= 73.3605116 HBDA= 0.0631156 |
| IMPR= 344.1487507 VDW= 0.0000000 eefxpot= -494.4197428 |
| hbond= 4.1905752 noe= 614.4707162 tDB= 130.9156445 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step= 55 ---- time= 0.40472 ---- delta_t= 0.0070912 --*
| E(kin)+E(poten)= 2066.396 E(kin)= 1282.023 temperature= 1867.274 |
| E(poten)= 784.3732801 grad= 15.0229923 ANGL= 81.0016936 |
| BOND= 3.7101273 CDIH= 111.5266752 HBDA= 0.2220422 |
| IMPR= 323.7248174 VDW= 0.0000000 eefxpot= -478.9771413 |
| hbond= 6.1173311 noe= 606.1975565 tDB= 130.8501780 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 1887.50
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step= 0 ---- time= 0 ---- delta_t= 0.0070912 --*
| E(kin)+E(poten)= 2074.598 E(kin)= 1282.023 temperature= 1867.274 |
| E(poten)= 792.5754480 grad= 15.0962929 ANGL= 81.2691070 |
| BOND= 3.7101273 CDIH= 111.5266752 HBDA= 0.2220422 |
| IMPR= 326.4173108 VDW= 0.0000000 eefxpot= -482.9609038 |
| hbond= 6.1173311 noe= 612.1314915 tDB= 134.1422667 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step= 64 ---- time= 0.40399 ---- delta_t= 0.0078784 --*
| E(kin)+E(poten)= 1929.725 E(kin)= 1325.258 temperature= 1930.247 |
| E(poten)= 604.4664114 grad= 13.0892085 ANGL= 45.3228235 |
| BOND= 1.6267649 CDIH= 118.1215463 HBDA= 2.8345505 |
| IMPR= 267.5570398 VDW= 0.0000000 eefxpot= -515.7436679 |
| hbond= 2.5635283 noe= 548.7691009 tDB= 133.4147251 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 1875.00
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step= 0 ---- time= 0 ---- delta_t= 0.0078784 --*
| E(kin)+E(poten)= 1936.538 E(kin)= 1325.258 temperature= 1930.247 |
| E(poten)= 611.2803190 grad= 13.1511092 ANGL= 45.4724604 |
| BOND= 1.6267649 CDIH= 118.1215463 HBDA= 2.8345505 |
| IMPR= 269.7823081 VDW= 0.0000000 eefxpot= -520.0331012 |
| hbond= 2.5635283 noe= 554.1408968 tDB= 136.7713648 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step= 62 ---- time= 0.40687 ---- delta_t= 0.0073639 --*
| E(kin)+E(poten)= 1921.003 E(kin)= 1295.807 temperature= 1887.350 |
| E(poten)= 625.1961371 grad= 13.4715129 ANGL= 65.9194987 |
| BOND= 0.5737179 CDIH= 135.2228190 HBDA= 0.6912718 |
| IMPR= 248.8693891 VDW= 0.0000000 eefxpot= -449.0489070 |
| hbond= 9.6237682 noe= 476.6683341 tDB= 136.6762453 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 1862.50
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step= 0 ---- time= 0 ---- delta_t= 0.0073639 --*
| E(kin)+E(poten)= 1927.660 E(kin)= 1295.807 temperature= 1887.350 |
| E(poten)= 631.8534968 grad= 13.5346462 ANGL= 66.1371188 |
| BOND= 0.5737179 CDIH= 135.2228190 HBDA= 0.6912718 |
| IMPR= 250.9392872 VDW= 0.0000000 eefxpot= -452.7837396 |
| hbond= 9.6237682 noe= 481.3343270 tDB= 140.1149265 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step= 61 ---- time= 0.40196 ---- delta_t= 0.0067677 --*
| E(kin)+E(poten)= 2065.345 E(kin)= 1265.922 temperature= 1843.824 |
| E(poten)= 799.4224795 grad= 15.9579722 ANGL= 71.3768719 |
| BOND= 7.8974646 CDIH= 154.6431862 HBDA= 0.0000000 |
| IMPR= 350.8466841 VDW= 0.0000000 eefxpot= -357.3778740 |
| hbond= 1.6002548 noe= 428.3407814 tDB= 142.0951106 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 1850.00
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step= 0 ---- time= 0 ---- delta_t= 0.0067677 --*
| E(kin)+E(poten)= 2073.294 E(kin)= 1265.922 temperature= 1843.824 |
| E(poten)= 807.3717506 grad= 16.0349766 ANGL= 71.6125211 |
| BOND= 7.8974646 CDIH= 154.6431862 HBDA= 0.0000000 |
| IMPR= 353.7647438 VDW= 0.0000000 eefxpot= -360.3502549 |
| hbond= 1.6002548 noe= 432.5337123 tDB= 145.6701227 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step= 56 ---- time= 0.40087 ---- delta_t= 0.008865 --*
| E(kin)+E(poten)= 1986.221 E(kin)= 1269.013 temperature= 1848.326 |
| E(poten)= 717.2074490 grad= 15.2566452 ANGL= 81.9334847 |
| BOND= 13.5439827 CDIH= 121.9082039 HBDA= 2.2335314 |
| IMPR= 287.4337794 VDW= 0.0000000 eefxpot= -439.4109892 |
| hbond= 4.7312031 noe= 499.3439490 tDB= 145.4903040 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 1837.50
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step= 0 ---- time= 0 ---- delta_t= 0.008865 --*
| E(kin)+E(poten)= 1993.776 E(kin)= 1269.013 temperature= 1848.326 |
| E(poten)= 724.7623978 grad= 15.3221337 ANGL= 82.2039845 |
| BOND= 13.5439827 CDIH= 121.9082039 HBDA= 2.2335314 |
| IMPR= 289.8243516 VDW= 0.0000000 eefxpot= -443.0655482 |
| hbond= 4.7312031 noe= 504.2319432 tDB= 149.1507456 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step= 60 ---- time= 0.40563 ---- delta_t= 0.0063752 --*
| E(kin)+E(poten)= 1910.900 E(kin)= 1262.885 temperature= 1839.400 |
| E(poten)= 648.0151422 grad= 14.6472776 ANGL= 63.6381258 |
| BOND= 8.4118871 CDIH= 92.1706380 HBDA= 0.8683421 |
| IMPR= 352.6008332 VDW= 0.0000000 eefxpot= -543.1759453 |
| hbond= 2.3364179 noe= 522.2064712 tDB= 148.9583724 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 1825.00
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step= 0 ---- time= 0 ---- delta_t= 0.0063752 --*
| E(kin)+E(poten)= 1918.385 E(kin)= 1262.885 temperature= 1839.400 |
| E(poten)= 655.4996553 grad= 14.7212000 ANGL= 63.8482205 |
| BOND= 8.4118871 CDIH= 92.1706380 HBDA= 0.8683421 |
| IMPR= 355.5334646 VDW= 0.0000000 eefxpot= -547.6936173 |
| hbond= 2.3364179 noe= 527.3182410 tDB= 152.7060613 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step= 61 ---- time= 0.40025 ---- delta_t= 0.0063302 --*
| E(kin)+E(poten)= 1914.457 E(kin)= 1247.065 temperature= 1816.358 |
| E(poten)= 667.3921700 grad= 15.5315230 ANGL= 96.7371400 |
| BOND= 2.6929357 CDIH= 122.9820899 HBDA= 0.6693166 |
| IMPR= 313.6736247 VDW= 0.0000000 eefxpot= -480.6324642 |
| hbond= 2.9548900 noe= 456.8846844 tDB= 151.4299528 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 1812.50
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step= 0 ---- time= 0 ---- delta_t= 0.0063302 --*
| E(kin)+E(poten)= 1921.670 E(kin)= 1247.065 temperature= 1816.358 |
| E(poten)= 674.6051501 grad= 15.6072037 ANGL= 97.0565142 |
| BOND= 2.6929357 CDIH= 122.9820899 HBDA= 0.6693166 |
| IMPR= 316.2824780 VDW= 0.0000000 eefxpot= -484.6299301 |
| hbond= 2.9548900 noe= 461.3570278 tDB= 155.2398280 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step= 62 ---- time= 0.40617 ---- delta_t= 0.0064904 --*
| E(kin)+E(poten)= 1896.962 E(kin)= 1224.864 temperature= 1784.021 |
| E(poten)= 672.0984082 grad= 15.4309045 ANGL= 69.0872468 |
| BOND= 4.6497034 CDIH= 104.3447891 HBDA= 0.7507630 |
| IMPR= 349.5074620 VDW= 0.0000000 eefxpot= -517.2747309 |
| hbond= 12.5383030 noe= 494.5517458 tDB= 153.9431260 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 1800.00
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step= 0 ---- time= 0 ---- delta_t= 0.0064904 --*
| E(kin)+E(poten)= 1904.509 E(kin)= 1224.864 temperature= 1784.021 |
| E(poten)= 679.6453870 grad= 15.5072235 ANGL= 69.3153379 |
| BOND= 4.6497034 CDIH= 104.3447891 HBDA= 0.7507630 |
| IMPR= 352.4142490 VDW= 0.0000000 eefxpot= -521.5768063 |
| hbond= 12.5383030 noe= 499.3928080 tDB= 157.8162399 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step= 65 ---- time= 0.40223 ---- delta_t= 0.0064999 --*
| E(kin)+E(poten)= 1875.577 E(kin)= 1225.907 temperature= 1785.542 |
| E(poten)= 649.6693384 grad= 15.3592967 ANGL= 78.7602159 |
| BOND= 12.3929577 CDIH= 92.3098223 HBDA= 3.1007870 |
| IMPR= 311.1083584 VDW= 0.0000000 eefxpot= -511.6268201 |
| hbond= 10.5954848 noe= 494.1219417 tDB= 158.9065906 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 1787.50
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step= 0 ---- time= 0 ---- delta_t= 0.0064999 --*
| E(kin)+E(poten)= 1883.004 E(kin)= 1225.907 temperature= 1785.542 |
| E(poten)= 657.0963728 grad= 15.4291037 ANGL= 79.0202419 |
| BOND= 12.3929577 CDIH= 92.3098223 HBDA= 3.1007870 |
| IMPR= 313.6959281 VDW= 0.0000000 eefxpot= -515.8821544 |
| hbond= 10.5954848 noe= 498.9587403 tDB= 162.9045650 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step= 61 ---- time= 0.40559 ---- delta_t= 0.0072433 --*
| E(kin)+E(poten)= 1912.111 E(kin)= 1237.187 temperature= 1801.971 |
| E(poten)= 674.9236585 grad= 15.0362532 ANGL= 49.1541146 |
| BOND= 8.1478967 CDIH= 156.8282015 HBDA= 0.6438464 |
| IMPR= 327.9662069 VDW= 0.0000000 eefxpot= -541.3508117 |
| hbond= 8.3274448 noe= 503.0930638 tDB= 162.1136955 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 1775.00
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step= 0 ---- time= 0 ---- delta_t= 0.0072433 --*
| E(kin)+E(poten)= 1919.502 E(kin)= 1237.187 temperature= 1801.971 |
| E(poten)= 682.3145490 grad= 15.1000719 ANGL= 49.3163944 |
| BOND= 8.1478967 CDIH= 156.8282015 HBDA= 0.6438464 |
| IMPR= 330.6939468 VDW= 0.0000000 eefxpot= -545.8533008 |
| hbond= 8.3274448 noe= 508.0177554 tDB= 166.1923638 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step= 59 ---- time= 0.4006 ---- delta_t= 0.0074579 --*
| E(kin)+E(poten)= 1879.440 E(kin)= 1211.355 temperature= 1764.346 |
| E(poten)= 668.0849901 grad= 15.0713309 ANGL= 56.1322210 |
| BOND= 3.9322729 CDIH= 132.9037648 HBDA= 0.5551751 |
| IMPR= 311.2749351 VDW= 0.0000000 eefxpot= -544.4254703 |
| hbond= 5.9716830 noe= 535.3847170 tDB= 166.3556915 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 1762.50
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step= 0 ---- time= 0 ---- delta_t= 0.0074579 --*
| E(kin)+E(poten)= 1887.112 E(kin)= 1211.355 temperature= 1764.346 |
| E(poten)= 675.7573515 grad= 15.1398044 ANGL= 56.3175344 |
| BOND= 3.9322729 CDIH= 132.9037648 HBDA= 0.5551751 |
| IMPR= 313.8638360 VDW= 0.0000000 eefxpot= -548.9535046 |
| hbond= 5.9716830 noe= 540.6255125 tDB= 170.5410774 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step= 60 ---- time= 0.40488 ---- delta_t= 0.0072593 --*
| E(kin)+E(poten)= 1824.839 E(kin)= 1215.704 temperature= 1770.680 |
| E(poten)= 609.1354325 grad= 15.1274646 ANGL= 76.2136902 |
| BOND= 2.2944259 CDIH= 116.2090035 HBDA= 0.2439455 |
| IMPR= 296.4129294 VDW= 0.0000000 eefxpot= -591.8204358 |
| hbond= 3.4552969 noe= 535.2697478 tDB= 170.8568290 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 1750.00
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step= 0 ---- time= 0 ---- delta_t= 0.0072593 --*
| E(kin)+E(poten)= 1832.172 E(kin)= 1215.704 temperature= 1770.680 |
| E(poten)= 616.4683760 grad= 15.1960320 ANGL= 76.4653155 |
| BOND= 2.2944259 CDIH= 116.2090035 HBDA= 0.2439455 |
| IMPR= 298.8782270 VDW= 0.0000000 eefxpot= -596.7426689 |
| hbond= 3.4552969 noe= 540.5093465 tDB= 175.1554840 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step= 59 ---- time= 0.40542 ---- delta_t= 0.006383 --*
| E(kin)+E(poten)= 1883.381 E(kin)= 1176.032 temperature= 1712.897 |
| E(poten)= 707.3491797 grad= 16.3871708 ANGL= 79.4437613 |
| BOND= 26.1223858 CDIH= 148.4756656 HBDA= 0.0246749 |
| IMPR= 278.8580070 VDW= 0.0000000 eefxpot= -573.4162848 |
| hbond= 4.2531923 noe= 567.2454087 tDB= 176.3423690 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 1737.50
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step= 0 ---- time= 0 ---- delta_t= 0.006383 --*
| E(kin)+E(poten)= 1891.183 E(kin)= 1176.032 temperature= 1712.897 |
| E(poten)= 715.1509674 grad= 16.4479404 ANGL= 79.7060391 |
| BOND= 26.1223858 CDIH= 148.4756656 HBDA= 0.0246749 |
| IMPR= 281.1772331 VDW= 0.0000000 eefxpot= -578.1853140 |
| hbond= 4.2531923 noe= 572.7980650 tDB= 180.7790257 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step= 63 ---- time= 0.4049 ---- delta_t= 0.006325 --*
| E(kin)+E(poten)= 1803.338 E(kin)= 1175.593 temperature= 1712.258 |
| E(poten)= 627.7453261 grad= 14.1406140 ANGL= 79.2716518 |
| BOND= 1.6480448 CDIH= 90.0277335 HBDA= 1.3735869 |
| IMPR= 277.7130178 VDW= 0.0000000 eefxpot= -516.8991358 |
| hbond= 8.7568010 noe= 505.5448559 tDB= 180.3087702 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 1725.00
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step= 0 ---- time= 0 ---- delta_t= 0.006325 --*
| E(kin)+E(poten)= 1811.096 E(kin)= 1175.593 temperature= 1712.258 |
| E(poten)= 635.5028163 grad= 14.2112238 ANGL= 79.5333594 |
| BOND= 1.6480448 CDIH= 90.0277335 HBDA= 1.3735869 |
| IMPR= 280.0227596 VDW= 0.0000000 eefxpot= -521.1981907 |
| hbond= 8.7568010 noe= 510.4935060 tDB= 184.8452157 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step= 67 ---- time= 0.40258 ---- delta_t= 0.0055344 --*
| E(kin)+E(poten)= 1816.691 E(kin)= 1226.061 temperature= 1785.765 |
| E(poten)= 590.6299354 grad= 14.1785611 ANGL= 38.9339646 |
| BOND= 6.7383420 CDIH= 128.4094445 HBDA= 3.9907657 |
| IMPR= 309.5022595 VDW= 0.0000000 eefxpot= -578.8299615 |
| hbond= 35.4435170 noe= 461.3957619 tDB= 185.0458417 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 1712.50
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step= 0 ---- time= 0 ---- delta_t= 0.0055344 --*
| E(kin)+E(poten)= 1823.751 E(kin)= 1226.061 temperature= 1785.765 |
| E(poten)= 597.6905961 grad= 14.2463951 ANGL= 39.0625051 |
| BOND= 6.7383420 CDIH= 128.4094445 HBDA= 3.9907657 |
| IMPR= 312.0764502 VDW= 0.0000000 eefxpot= -583.6442034 |
| hbond= 35.4435170 noe= 465.9123162 tDB= 189.7014587 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step= 71 ---- time= 0.40194 ---- delta_t= 0.0068866 --*
| E(kin)+E(poten)= 1826.958 E(kin)= 1181.373 temperature= 1720.678 |
| E(poten)= 645.5850027 grad= 13.6199357 ANGL= 54.3102217 |
| BOND= 1.6750384 CDIH= 139.2244287 HBDA= 0.0694791 |
| IMPR= 330.2935786 VDW= 0.0000000 eefxpot= -632.8474985 |
| hbond= 11.7001926 noe= 554.0784881 tDB= 187.0810740 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 1700.00
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step= 0 ---- time= 0 ---- delta_t= 0.0068866 --*
| E(kin)+E(poten)= 1834.752 E(kin)= 1181.373 temperature= 1720.678 |
| E(poten)= 653.3784994 grad= 13.6895588 ANGL= 54.4895215 |
| BOND= 1.6750384 CDIH= 139.2244287 HBDA= 0.0694791 |
| IMPR= 333.0406689 VDW= 0.0000000 eefxpot= -638.1109651 |
| hbond= 11.7001926 noe= 559.5022180 tDB= 191.7879173 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step= 64 ---- time= 0.401 ---- delta_t= 0.0064021 --*
| E(kin)+E(poten)= 1862.109 E(kin)= 1156.572 temperature= 1684.554 |
| E(poten)= 705.5373010 grad= 15.0481558 ANGL= 69.4069579 |
| BOND= 1.6407227 CDIH= 129.0883087 HBDA= 1.1639440 |
| IMPR= 309.2626567 VDW= 0.0000000 eefxpot= -573.8221799 |
| hbond= 7.4813928 noe= 567.9205726 tDB= 193.3949256 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 1687.50
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step= 0 ---- time= 0 ---- delta_t= 0.0064021 --*
| E(kin)+E(poten)= 1870.563 E(kin)= 1156.572 temperature= 1684.554 |
| E(poten)= 713.9910022 grad= 15.1211215 ANGL= 69.6360998 |
| BOND= 1.6407227 CDIH= 129.0883087 HBDA= 1.1639440 |
| IMPR= 311.8348194 VDW= 0.0000000 eefxpot= -578.5947056 |
| hbond= 7.4813928 noe= 573.4798196 tDB= 198.2606009 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step= 65 ---- time= 0.40504 ---- delta_t= 0.006738 --*
| E(kin)+E(poten)= 1791.575 E(kin)= 1150.098 temperature= 1675.125 |
| E(poten)= 641.4765545 grad= 14.8616410 ANGL= 65.7701923 |
| BOND= 7.7262854 CDIH= 122.2361957 HBDA= 2.5601384 |
| IMPR= 299.8919748 VDW= 0.0000000 eefxpot= -619.9551725 |
| hbond= 7.3189197 noe= 558.8569539 tDB= 197.0710667 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 1675.00
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step= 0 ---- time= 0 ---- delta_t= 0.006738 --*
| E(kin)+E(poten)= 1799.559 E(kin)= 1150.098 temperature= 1675.125 |
| E(poten)= 649.4603964 grad= 14.9294827 ANGL= 65.9873269 |
| BOND= 7.7262854 CDIH= 122.2361957 HBDA= 2.5601384 |
| IMPR= 302.3862010 VDW= 0.0000000 eefxpot= -625.1113907 |
| hbond= 7.3189197 noe= 564.3274612 tDB= 202.0292587 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step= 68 ---- time= 0.40474 ---- delta_t= 0.0060796 --*
| E(kin)+E(poten)= 1813.565 E(kin)= 1172.119 temperature= 1707.198 |
| E(poten)= 641.4465767 grad= 13.8931188 ANGL= 39.1333704 |
| BOND= 7.1694968 CDIH= 111.9892166 HBDA= 0.1038360 |
| IMPR= 341.9557779 VDW= 0.0000000 eefxpot= -577.9635002 |
| hbond= 3.4662350 noe= 512.5823845 tDB= 203.0097597 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 1662.50
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step= 0 ---- time= 0 ---- delta_t= 0.0060796 --*
| E(kin)+E(poten)= 1821.857 E(kin)= 1172.119 temperature= 1707.198 |
| E(poten)= 649.7380563 grad= 13.9651888 ANGL= 39.2625699 |
| BOND= 7.1694968 CDIH= 111.9892166 HBDA= 0.1038360 |
| IMPR= 344.7998632 VDW= 0.0000000 eefxpot= -582.7704888 |
| hbond= 3.4662350 noe= 517.5999907 tDB= 208.1173369 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step= 66 ---- time= 0.40416 ---- delta_t= 0.0065149 --*
| E(kin)+E(poten)= 1723.648 E(kin)= 1122.853 temperature= 1635.443 |
| E(poten)= 600.7950423 grad= 14.7698719 ANGL= 47.2921756 |
| BOND= 4.6465201 CDIH= 156.7267647 HBDA= 1.7579983 |
| IMPR= 299.1151069 VDW= 0.0000000 eefxpot= -552.3335716 |
| hbond= 1.0024161 noe= 434.1197089 tDB= 208.4679233 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 1650.00
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step= 0 ---- time= 0 ---- delta_t= 0.0065149 --*
| E(kin)+E(poten)= 1731.193 E(kin)= 1122.853 temperature= 1635.443 |
| E(poten)= 608.3396302 grad= 14.8364329 ANGL= 47.4483077 |
| BOND= 4.6465201 CDIH= 156.7267647 HBDA= 1.7579983 |
| IMPR= 301.6028101 VDW= 0.0000000 eefxpot= -556.9272614 |
| hbond= 1.0024161 noe= 438.3692218 tDB= 213.7128527 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step= 65 ---- time= 0.40538 ---- delta_t= 0.0062392 --*
| E(kin)+E(poten)= 1719.745 E(kin)= 1150.060 temperature= 1675.069 |
| E(poten)= 569.6852364 grad= 13.9625305 ANGL= 60.9061537 |
| BOND= 3.0992687 CDIH= 95.8501492 HBDA= 0.0000000 |
| IMPR= 260.6095530 VDW= 0.0000000 eefxpot= -576.5563181 |
| hbond= 5.3213437 noe= 509.4191300 tDB= 211.0359563 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 1637.50
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step= 0 ---- time= 0 ---- delta_t= 0.0062392 --*
| E(kin)+E(poten)= 1727.615 E(kin)= 1150.060 temperature= 1675.069 |
| E(poten)= 577.5546061 grad= 14.0356463 ANGL= 61.1072335 |
| BOND= 3.0992687 CDIH= 95.8501492 HBDA= 0.0000000 |
| IMPR= 262.7771081 VDW= 0.0000000 eefxpot= -581.3516819 |
| hbond= 5.3213437 noe= 514.4057113 tDB= 216.3454734 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step= 69 ---- time= 0.40425 ---- delta_t= 0.006341 --*
| E(kin)+E(poten)= 1740.812 E(kin)= 1148.366 temperature= 1672.602 |
| E(poten)= 592.4463908 grad= 13.8665913 ANGL= 47.1109791 |
| BOND= 7.0539376 CDIH= 108.7620263 HBDA= 0.4852567 |
| IMPR= 288.1628278 VDW= 0.0000000 eefxpot= -694.4074583 |
| hbond= 1.6666862 noe= 617.7663194 tDB= 215.8458161 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 1625.00
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step= 0 ---- time= 0 ---- delta_t= 0.006341 --*
| E(kin)+E(poten)= 1749.066 E(kin)= 1148.366 temperature= 1672.602 |
| E(poten)= 600.7008567 grad= 13.9361205 ANGL= 47.2665145 |
| BOND= 7.0539376 CDIH= 108.7620263 HBDA= 0.4852567 |
| IMPR= 290.5594929 VDW= 0.0000000 eefxpot= -700.1828810 |
| hbond= 1.6666862 noe= 623.8134690 tDB= 221.2763546 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step= 66 ---- time= 0.40211 ---- delta_t= 0.0072611 --*
| E(kin)+E(poten)= 1651.916 E(kin)= 1115.175 temperature= 1624.259 |
| E(poten)= 536.7409794 grad= 14.7611624 ANGL= 70.2525663 |
| BOND= 9.5341915 CDIH= 117.0908864 HBDA= 1.5658168 |
| IMPR= 282.9557861 VDW= 0.0000000 eefxpot= -703.2960903 |
| hbond= 0.2934717 noe= 533.4284161 tDB= 224.9159348 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 1612.50
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step= 0 ---- time= 0 ---- delta_t= 0.0072611 --*
| E(kin)+E(poten)= 1659.532 E(kin)= 1115.175 temperature= 1624.259 |
| E(poten)= 544.3572368 grad= 14.8315228 ANGL= 70.4845002 |
| BOND= 9.5341915 CDIH= 117.0908864 HBDA= 1.5658168 |
| IMPR= 285.3091738 VDW= 0.0000000 eefxpot= -709.1455144 |
| hbond= 0.2934717 noe= 538.6500570 tDB= 230.5746538 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step= 58 ---- time= 0.40009 ---- delta_t= 0.0071492 --*
| E(kin)+E(poten)= 1584.630 E(kin)= 1099.371 temperature= 1601.241 |
| E(poten)= 485.2584143 grad= 14.2341631 ANGL= 81.0608397 |
| BOND= 2.3288324 CDIH= 92.1042870 HBDA= 1.7852584 |
| IMPR= 248.8867402 VDW= 0.0000000 eefxpot= -662.9546665 |
| hbond= 5.3866778 noe= 487.7276744 tDB= 228.9327711 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 1600.00
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step= 0 ---- time= 0 ---- delta_t= 0.0071492 --*
| E(kin)+E(poten)= 1591.988 E(kin)= 1099.371 temperature= 1601.241 |
| E(poten)= 492.6162905 grad= 14.3030541 ANGL= 81.3284505 |
| BOND= 2.3288324 CDIH= 92.1042870 HBDA= 1.7852584 |
| IMPR= 250.9567263 VDW= 0.0000000 eefxpot= -668.4684474 |
| hbond= 5.3866778 noe= 492.5019485 tDB= 234.6925571 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step= 59 ---- time= 0.40262 ---- delta_t= 0.0071341 --*
| E(kin)+E(poten)= 1629.102 E(kin)= 1126.456 temperature= 1640.690 |
| E(poten)= 502.6461156 grad= 14.4358552 ANGL= 50.7145227 |
| BOND= 1.8117518 CDIH= 127.5596240 HBDA= 1.7283534 |
| IMPR= 293.4791271 VDW= 0.0000000 eefxpot= -684.5703279 |
| hbond= 5.0698852 noe= 470.6802866 tDB= 236.1728927 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 1587.50
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step= 0 ---- time= 0 ---- delta_t= 0.0071341 --*
| E(kin)+E(poten)= 1636.566 E(kin)= 1126.456 temperature= 1640.690 |
| E(poten)= 510.1101617 grad= 14.5060637 ANGL= 50.8819593 |
| BOND= 1.8117518 CDIH= 127.5596240 HBDA= 1.7283534 |
| IMPR= 295.9200206 VDW= 0.0000000 eefxpot= -690.2639636 |
| hbond= 5.0698852 noe= 475.2876730 tDB= 242.1148580 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step= 62 ---- time= 0.40133 ---- delta_t= 0.0063882 --*
| E(kin)+E(poten)= 1609.916 E(kin)= 1111.242 temperature= 1618.531 |
| E(poten)= 498.6737887 grad= 14.0480386 ANGL= 51.1312066 |
| BOND= 3.4976640 CDIH= 135.7146463 HBDA= 3.8388295 |
| IMPR= 259.0296124 VDW= 0.0000000 eefxpot= -708.3145650 |
| hbond= 5.4531471 noe= 505.4824478 tDB= 242.8407999 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 1575.00
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step= 0 ---- time= 0 ---- delta_t= 0.0063882 --*
| E(kin)+E(poten)= 1617.406 E(kin)= 1111.242 temperature= 1618.531 |
| E(poten)= 506.1636607 grad= 14.1123820 ANGL= 51.3000116 |
| BOND= 3.4976640 CDIH= 135.7146463 HBDA= 3.8388295 |
| IMPR= 261.1839411 VDW= 0.0000000 eefxpot= -714.2055609 |
| hbond= 5.4531471 noe= 510.4304809 tDB= 248.9505011 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step= 70 ---- time= 0.40333 ---- delta_t= 0.0059139 --*
| E(kin)+E(poten)= 1606.988 E(kin)= 1069.530 temperature= 1557.777 |
| E(poten)= 537.4585046 grad= 13.7443375 ANGL= 49.9278248 |
| BOND= 3.4941208 CDIH= 96.0454627 HBDA= 0.6369212 |
| IMPR= 315.9651115 VDW= 0.0000000 eefxpot= -662.5501905 |
| hbond= 5.7064575 noe= 481.5414278 tDB= 246.6913687 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 1562.50
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step= 0 ---- time= 0 ---- delta_t= 0.0059139 --*
| E(kin)+E(poten)= 1615.191 E(kin)= 1069.530 temperature= 1557.777 |
| E(poten)= 545.6609872 grad= 13.8208096 ANGL= 50.0926555 |
| BOND= 3.4941208 CDIH= 96.0454627 HBDA= 0.6369212 |
| IMPR= 318.5930890 VDW= 0.0000000 eefxpot= -668.0608208 |
| hbond= 5.7064575 noe= 486.2551269 tDB= 252.8979745 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step= 76 ---- time= 0.40481 ---- delta_t= 0.0057982 --*
| E(kin)+E(poten)= 1543.185 E(kin)= 1086.716 temperature= 1582.808 |
| E(poten)= 456.4694986 grad= 13.3875049 ANGL= 42.3562022 |
| BOND= 2.4981047 CDIH= 124.0846004 HBDA= 1.7673251 |
| IMPR= 283.7406063 VDW= 0.0000000 eefxpot= -708.2899962 |
| hbond= 3.6338279 noe= 452.2064666 tDB= 254.4723615 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 1550.00
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step= 0 ---- time= 0 ---- delta_t= 0.0057982 --*
| E(kin)+E(poten)= 1550.623 E(kin)= 1086.716 temperature= 1582.808 |
| E(poten)= 463.9072613 grad= 13.4554067 ANGL= 42.4960397 |
| BOND= 2.4981047 CDIH= 124.0846004 HBDA= 1.7673251 |
| IMPR= 286.1005079 VDW= 0.0000000 eefxpot= -714.1809215 |
| hbond= 3.6338279 noe= 456.6330627 tDB= 260.8747143 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step= 73 ---- time= 0.40255 ---- delta_t= 0.0058642 --*
| E(kin)+E(poten)= 1597.682 E(kin)= 1062.602 temperature= 1547.686 |
| E(poten)= 535.0800884 grad= 14.1143623 ANGL= 51.3098796 |
| BOND= 4.7802172 CDIH= 105.6712866 HBDA= 0.1024603 |
| IMPR= 273.5186958 VDW= 0.0000000 eefxpot= -686.5615669 |
| hbond= 19.5303431 noe= 504.0498052 tDB= 262.6789675 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 1537.50
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step= 0 ---- time= 0 ---- delta_t= 0.0058642 --*
| E(kin)+E(poten)= 1605.959 E(kin)= 1062.602 temperature= 1547.686 |
| E(poten)= 543.3570590 grad= 14.1843632 ANGL= 51.4792800 |
| BOND= 4.7802172 CDIH= 105.6712866 HBDA= 0.1024603 |
| IMPR= 275.7935246 VDW= 0.0000000 eefxpot= -692.2716338 |
| hbond= 19.5303431 noe= 508.9838112 tDB= 269.2877698 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step= 64 ---- time= 0.40561 ---- delta_t= 0.0070357 --*
| E(kin)+E(poten)= 1629.456 E(kin)= 1066.854 temperature= 1553.879 |
| E(poten)= 562.6023344 grad= 14.3225657 ANGL= 63.4975802 |
| BOND= 1.7833900 CDIH= 106.4457193 HBDA= 1.6712389 |
| IMPR= 261.4641572 VDW= 0.0000000 eefxpot= -671.9554594 |
| hbond= 5.0785771 noe= 527.5462302 tDB= 267.0709009 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 1525.00
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step= 0 ---- time= 0 ---- delta_t= 0.0070357 --*
| E(kin)+E(poten)= 1638.135 E(kin)= 1066.854 temperature= 1553.879 |
| E(poten)= 571.2811108 grad= 14.3941351 ANGL= 63.7072098 |
| BOND= 1.7833900 CDIH= 106.4457193 HBDA= 1.6712389 |
| IMPR= 263.6388143 VDW= 0.0000000 eefxpot= -677.5442663 |
| hbond= 5.0785771 noe= 532.7103000 tDB= 273.7901277 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step= 63 ---- time= 0.40526 ---- delta_t= 0.0080303 --*
| E(kin)+E(poten)= 1555.526 E(kin)= 1031.532 temperature= 1502.433 |
| E(poten)= 523.9939184 grad= 14.5591946 ANGL= 61.2743946 |
| BOND= 15.9341251 CDIH= 135.6073971 HBDA= 0.9198112 |
| IMPR= 281.0520994 VDW= 0.0000000 eefxpot= -733.3810595 |
| hbond= 14.1649023 noe= 475.3837645 tDB= 273.0384837 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 1512.50
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step= 0 ---- time= 0 ---- delta_t= 0.0080303 --*
| E(kin)+E(poten)= 1563.490 E(kin)= 1031.532 temperature= 1502.433 |
| E(poten)= 531.9572716 grad= 14.6236590 ANGL= 61.4766924 |
| BOND= 15.9341251 CDIH= 135.6073971 HBDA= 0.9198112 |
| IMPR= 283.3896037 VDW= 0.0000000 eefxpot= -739.4805740 |
| hbond= 14.1649023 noe= 480.0371483 tDB= 279.9081655 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step= 57 ---- time= 0.4035 ---- delta_t= 0.006912 --*
| E(kin)+E(poten)= 1521.529 E(kin)= 1060.350 temperature= 1544.407 |
| E(poten)= 461.1785914 grad= 14.1043218 ANGL= 59.7772443 |
| BOND= 0.7742261 CDIH= 108.9235241 HBDA= 0.4761412 |
| IMPR= 311.9899474 VDW= 0.0000000 eefxpot= -757.2424159 |
| hbond= 5.1783872 noe= 451.5723343 tDB= 279.7292028 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 1500.00
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step= 0 ---- time= 0 ---- delta_t= 0.006912 --*
| E(kin)+E(poten)= 1529.481 E(kin)= 1060.350 temperature= 1544.407 |
| E(poten)= 469.1309035 grad= 14.1808352 ANGL= 59.9745958 |
| BOND= 0.7742261 CDIH= 108.9235241 HBDA= 0.4761412 |
| IMPR= 314.5847593 VDW= 0.0000000 eefxpot= -763.5403803 |
| hbond= 5.1783872 noe= 455.9926781 tDB= 286.7669722 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step= 64 ---- time= 0.40405 ---- delta_t= 0.006809 --*
| E(kin)+E(poten)= 1516.454 E(kin)= 1036.355 temperature= 1509.457 |
| E(poten)= 480.0996627 grad= 14.6395056 ANGL= 71.8375471 |
| BOND= 0.9210154 CDIH= 90.8817738 HBDA= 0.5875349 |
| IMPR= 314.8494328 VDW= 0.0000000 eefxpot= -776.3942887 |
| hbond= 0.8767406 noe= 489.8002295 tDB= 286.7396772 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 1487.50
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step= 0 ---- time= 0 ---- delta_t= 0.006809 --*
| E(kin)+E(poten)= 1524.861 E(kin)= 1036.355 temperature= 1509.457 |
| E(poten)= 488.5067558 grad= 14.7195238 ANGL= 72.0747084 |
| BOND= 0.9210154 CDIH= 90.8817738 HBDA= 0.5875349 |
| IMPR= 317.4680980 VDW= 0.0000000 eefxpot= -782.8517140 |
| hbond= 0.8767406 noe= 494.5947847 tDB= 293.9538140 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step= 62 ---- time= 0.40369 ---- delta_t= 0.0070005 --*
| E(kin)+E(poten)= 1554.111 E(kin)= 1024.932 temperature= 1492.820 |
| E(poten)= 529.1787520 grad= 14.6895351 ANGL= 56.0236540 |
| BOND= 5.2928963 CDIH= 151.8325166 HBDA= 1.4705273 |
| IMPR= 230.9753691 VDW= 0.0000000 eefxpot= -689.9003436 |
| hbond= 14.2030444 noe= 465.4850633 tDB= 293.7960245 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 1475.00
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step= 0 ---- time= 0 ---- delta_t= 0.0070005 --*
| E(kin)+E(poten)= 1562.427 E(kin)= 1024.932 temperature= 1492.820 |
| E(poten)= 537.4951145 grad= 14.7497570 ANGL= 56.2086173 |
| BOND= 5.2928963 CDIH= 151.8325166 HBDA= 1.4705273 |
| IMPR= 232.8964181 VDW= 0.0000000 eefxpot= -695.6383250 |
| hbond= 14.2030444 noe= 470.0416167 tDB= 301.1878028 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step= 61 ---- time= 0.40134 ---- delta_t= 0.0063135 --*
| E(kin)+E(poten)= 1486.129 E(kin)= 1024.448 temperature= 1492.115 |
| E(poten)= 461.6810602 grad= 13.7512060 ANGL= 47.7274396 |
| BOND= 9.3810149 CDIH= 83.1633570 HBDA= 1.3553552 |
| IMPR= 293.8764432 VDW= 0.0000000 eefxpot= -793.8481932 |
| hbond= 3.9055901 noe= 514.6812730 tDB= 301.4387804 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 1462.50
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step= 0 ---- time= 0 ---- delta_t= 0.0063135 --*
| E(kin)+E(poten)= 1494.750 E(kin)= 1024.448 temperature= 1492.115 |
| E(poten)= 470.3023735 grad= 13.8256966 ANGL= 47.8850119 |
| BOND= 9.3810149 CDIH= 83.1633570 HBDA= 1.3553552 |
| IMPR= 296.3206115 VDW= 0.0000000 eefxpot= -800.4506230 |
| hbond= 3.9055901 noe= 519.7193667 tDB= 309.0226893 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step= 69 ---- time= 0.40045 ---- delta_t= 0.0060781 --*
| E(kin)+E(poten)= 1543.390 E(kin)= 968.326 temperature= 1410.373 |
| E(poten)= 575.0641617 grad= 16.0495308 ANGL= 80.7541604 |
| BOND= 2.8555213 CDIH= 131.5180802 HBDA= 0.2004013 |
| IMPR= 268.5949931 VDW= 0.0000000 eefxpot= -726.1809906 |
| hbond= 2.2046601 noe= 507.3837440 tDB= 307.7335918 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 1450.00
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step= 0 ---- time= 0 ---- delta_t= 0.0060781 --*
| E(kin)+E(poten)= 1552.560 E(kin)= 968.326 temperature= 1410.373 |
| E(poten)= 584.2339581 grad= 16.1223101 ANGL= 81.0207662 |
| BOND= 2.8555213 CDIH= 131.5180802 HBDA= 0.2004013 |
| IMPR= 270.8289203 VDW= 0.0000000 eefxpot= -732.2206993 |
| hbond= 2.2046601 noe= 512.3504241 tDB= 315.4758838 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step= 67 ---- time= 0.40499 ---- delta_t= 0.0065554 --*
| E(kin)+E(poten)= 1608.303 E(kin)= 1002.978 temperature= 1460.844 |
| E(poten)= 605.3246505 grad= 14.5385915 ANGL= 58.9588164 |
| BOND= 1.4356708 CDIH= 140.0099316 HBDA= 0.2138422 |
| IMPR= 276.6957957 VDW= 0.0000000 eefxpot= -764.5211636 |
| hbond= 7.7167789 noe= 567.3804721 tDB= 317.4345063 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 1437.50
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step= 0 ---- time= 0 ---- delta_t= 0.0065554 --*
| E(kin)+E(poten)= 1617.980 E(kin)= 1002.978 temperature= 1460.844 |
| E(poten)= 615.0023978 grad= 14.6122466 ANGL= 59.1534607 |
| BOND= 1.4356708 CDIH= 140.0099316 HBDA= 0.2138422 |
| IMPR= 278.9971085 VDW= 0.0000000 eefxpot= -770.8797796 |
| hbond= 7.7167789 noe= 572.9344651 tDB= 325.4209195 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step= 69 ---- time= 0.40393 ---- delta_t= 0.0058914 --*
| E(kin)+E(poten)= 1588.772 E(kin)= 1008.879 temperature= 1469.439 |
| E(poten)= 579.8930557 grad= 15.2093703 ANGL= 60.7049557 |
| BOND= 5.7983906 CDIH= 100.6192236 HBDA= 2.1089525 |
| IMPR= 312.6987546 VDW= 0.0000000 eefxpot= -770.2198717 |
| hbond= 0.6245931 noe= 542.4189342 tDB= 325.1391232 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 1425.00
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step= 0 ---- time= 0 ---- delta_t= 0.0058914 --*
| E(kin)+E(poten)= 1598.657 E(kin)= 1008.879 temperature= 1469.439 |
| E(poten)= 589.7779469 grad= 15.2903531 ANGL= 60.9053748 |
| BOND= 5.7983906 CDIH= 100.6192236 HBDA= 2.1089525 |
| IMPR= 315.2995023 VDW= 0.0000000 eefxpot= -776.6258697 |
| hbond= 0.6245931 noe= 547.7284255 tDB= 333.3193541 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step= 70 ---- time= 0.40572 ---- delta_t= 0.0064399 --*
| E(kin)+E(poten)= 1519.669 E(kin)= 962.033 temperature= 1401.207 |
| E(poten)= 557.6355765 grad= 15.8395493 ANGL= 62.6660135 |
| BOND= 11.5071669 CDIH= 154.1616265 HBDA= 0.0176604 |
| IMPR= 264.7278537 VDW= 0.0000000 eefxpot= -808.7316751 |
| hbond= 4.1169691 noe= 538.2723323 tDB= 330.8976291 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 1412.50
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step= 0 ---- time= 0 ---- delta_t= 0.0064399 --*
| E(kin)+E(poten)= 1528.946 E(kin)= 962.033 temperature= 1401.207 |
| E(poten)= 566.9127137 grad= 15.9084942 ANGL= 62.8728971 |
| BOND= 11.5071669 CDIH= 154.1616265 HBDA= 0.0176604 |
| IMPR= 266.9296016 VDW= 0.0000000 eefxpot= -815.4579158 |
| hbond= 4.1169691 noe= 543.5416562 tDB= 339.2230517 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step= 71 ---- time= 0.40309 ---- delta_t= 0.0068049 --*
| E(kin)+E(poten)= 1464.903 E(kin)= 982.604 temperature= 1431.169 |
| E(poten)= 482.2988568 grad= 14.5385346 ANGL= 74.3450083 |
| BOND= 1.1168651 CDIH= 106.9016218 HBDA= 1.1047695 |
| IMPR= 259.1174217 VDW= 0.0000000 eefxpot= -867.7264223 |
| hbond= 6.1988863 noe= 561.7060023 tDB= 339.5347041 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 1400.00
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step= 0 ---- time= 0 ---- delta_t= 0.0068049 --*
| E(kin)+E(poten)= 1474.128 E(kin)= 982.604 temperature= 1431.169 |
| E(poten)= 491.5232708 grad= 14.6144264 ANGL= 74.5904555 |
| BOND= 1.1168651 CDIH= 106.9016218 HBDA= 1.1047695 |
| IMPR= 261.2725358 VDW= 0.0000000 eefxpot= -874.9434187 |
| hbond= 6.1988863 noe= 567.2044158 tDB= 348.0771396 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step= 66 ---- time= 0.40587 ---- delta_t= 0.0062228 --*
| E(kin)+E(poten)= 1415.774 E(kin)= 981.258 temperature= 1429.209 |
| E(poten)= 434.5150680 grad= 13.9817681 ANGL= 44.7448393 |
| BOND= 1.0371755 CDIH= 99.5852415 HBDA= 1.9009043 |
| IMPR= 298.7242060 VDW= 0.0000000 eefxpot= -819.4202582 |
| hbond= 2.5526540 noe= 457.5657868 tDB= 347.8245188 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 1387.50
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step= 0 ---- time= 0 ---- delta_t= 0.0062228 --*
| E(kin)+E(poten)= 1424.820 E(kin)= 981.258 temperature= 1429.209 |
| E(poten)= 443.5617911 grad= 14.0606558 ANGL= 44.8925653 |
| BOND= 1.0371755 CDIH= 99.5852415 HBDA= 1.9009043 |
| IMPR= 301.2086722 VDW= 0.0000000 eefxpot= -826.2353134 |
| hbond= 2.5526540 noe= 462.0445742 tDB= 356.5753175 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step= 69 ---- time= 0.4038 ---- delta_t= 0.0060807 --*
| E(kin)+E(poten)= 1459.529 E(kin)= 911.670 temperature= 1327.853 |
| E(poten)= 547.8588751 grad= 17.0828701 ANGL= 82.9937751 |
| BOND= 9.5823450 CDIH= 165.9417527 HBDA= 0.7260114 |
| IMPR= 295.9461911 VDW= 0.0000000 eefxpot= -801.6596763 |
| hbond= 7.0467116 noe= 433.0567755 tDB= 354.2249890 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 1375.00
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step= 0 ---- time= 0 ---- delta_t= 0.0060807 --*
| E(kin)+E(poten)= 1468.748 E(kin)= 911.670 temperature= 1327.853 |
| E(poten)= 557.0780153 grad= 17.1568326 ANGL= 83.2677705 |
| BOND= 9.5823450 CDIH= 165.9417527 HBDA= 0.7260114 |
| IMPR= 298.4076165 VDW= 0.0000000 eefxpot= -808.3271908 |
| hbond= 7.0467116 noe= 437.2958950 tDB= 363.1371034 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step= 67 ---- time= 0.40457 ---- delta_t= 0.0066896 --*
| E(kin)+E(poten)= 1418.208 E(kin)= 959.741 temperature= 1397.868 |
| E(poten)= 458.4675239 grad= 14.3346461 ANGL= 59.8913942 |
| BOND= 4.9240198 CDIH= 93.8588402 HBDA= 1.7166092 |
| IMPR= 308.5558641 VDW= 0.0000000 eefxpot= -888.5456377 |
| hbond= 3.5092161 noe= 511.4487050 tDB= 363.1085130 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 1362.50
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step= 0 ---- time= 0 ---- delta_t= 0.0066896 --*
| E(kin)+E(poten)= 1427.725 E(kin)= 959.741 temperature= 1397.868 |
| E(poten)= 467.9839339 grad= 14.4157325 ANGL= 60.0891186 |
| BOND= 4.9240198 CDIH= 93.8588402 HBDA= 1.7166092 |
| IMPR= 311.1221317 VDW= 0.0000000 eefxpot= -895.9356962 |
| hbond= 3.5092161 noe= 516.4554752 tDB= 372.2442192 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step= 70 ---- time= 0.40327 ---- delta_t= 0.0060648 --*
| E(kin)+E(poten)= 1464.207 E(kin)= 937.569 temperature= 1365.576 |
| E(poten)= 526.6374911 grad= 15.6171173 ANGL= 59.9921261 |
| BOND= 3.2784164 CDIH= 153.7838867 HBDA= 0.3082195 |
| IMPR= 270.0626662 VDW= 0.0000000 eefxpot= -842.9752217 |
| hbond= 0.9131368 noe= 507.1124433 tDB= 374.1618179 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 1350.00
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step= 0 ---- time= 0 ---- delta_t= 0.0060648 --*
| E(kin)+E(poten)= 1474.017 E(kin)= 937.569 temperature= 1365.576 |
| E(poten)= 536.4478030 grad= 15.6876066 ANGL= 60.1901886 |
| BOND= 3.2784164 CDIH= 153.7838867 HBDA= 0.3082195 |
| IMPR= 272.3087993 VDW= 0.0000000 eefxpot= -849.9863150 |
| hbond= 0.9131368 noe= 512.0760931 tDB= 383.5753776 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step= 68 ---- time= 0.40584 ---- delta_t= 0.0059432 --*
| E(kin)+E(poten)= 1426.649 E(kin)= 937.223 temperature= 1365.071 |
| E(poten)= 489.4262188 grad= 14.8237216 ANGL= 54.3282968 |
| BOND= 2.4234672 CDIH= 100.7475028 HBDA= 2.2246816 |
| IMPR= 311.1791675 VDW= 0.0000000 eefxpot= -861.2508165 |
| hbond= 3.0542710 noe= 492.9303333 tDB= 383.7893151 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 1337.50
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step= 0 ---- time= 0 ---- delta_t= 0.0059432 --*
| E(kin)+E(poten)= 1436.735 E(kin)= 937.223 temperature= 1365.071 |
| E(poten)= 499.5116217 grad= 14.9075861 ANGL= 54.5076634 |
| BOND= 2.4234672 CDIH= 100.7475028 HBDA= 2.2246816 |
| IMPR= 313.7672598 VDW= 0.0000000 eefxpot= -868.4138815 |
| hbond= 3.0542710 noe= 497.7554651 tDB= 393.4451923 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step= 72 ---- time= 0.40063 ---- delta_t= 0.0062971 --*
| E(kin)+E(poten)= 1405.823 E(kin)= 912.474 temperature= 1329.023 |
| E(poten)= 493.3492779 grad= 14.9314847 ANGL= 51.3219950 |
| BOND= 2.8161812 CDIH= 110.6473443 HBDA= 0.6994458 |
| IMPR= 314.6624795 VDW= 0.0000000 eefxpot= -865.8612021 |
| hbond= 0.9650328 noe= 482.1172945 tDB= 395.9807069 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 1325.00
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step= 0 ---- time= 0 ---- delta_t= 0.0062971 --*
| E(kin)+E(poten)= 1416.090 E(kin)= 912.474 temperature= 1329.023 |
| E(poten)= 503.6164897 grad= 15.0123293 ANGL= 51.4914299 |
| BOND= 2.8161812 CDIH= 110.6473443 HBDA= 0.6994458 |
| IMPR= 317.2795800 VDW= 0.0000000 eefxpot= -873.0627144 |
| hbond= 0.9650328 noe= 486.8368670 tDB= 405.9433231 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step= 70 ---- time= 0.40387 ---- delta_t= 0.005997 --*
| E(kin)+E(poten)= 1375.318 E(kin)= 901.969 temperature= 1313.723 |
| E(poten)= 473.3492984 grad= 15.5912691 ANGL= 71.8151396 |
| BOND= 3.7625577 CDIH= 141.3738339 HBDA= 0.8538343 |
| IMPR= 253.9529503 VDW= 0.0000000 eefxpot= -852.4215660 |
| hbond= 2.4484957 noe= 448.5047771 tDB= 403.0592758 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 1312.50
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step= 0 ---- time= 0 ---- delta_t= 0.005997 --*
| E(kin)+E(poten)= 1385.109 E(kin)= 901.969 temperature= 1313.723 |
| E(poten)= 483.1399426 grad= 15.6658361 ANGL= 72.0522298 |
| BOND= 3.7625577 CDIH= 141.3738339 HBDA= 0.8538343 |
| IMPR= 256.0651253 VDW= 0.0000000 eefxpot= -859.5113182 |
| hbond= 2.4484957 noe= 452.8951536 tDB= 413.2000305 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step= 70 ---- time= 0.40307 ---- delta_t= 0.0061639 --*
| E(kin)+E(poten)= 1381.410 E(kin)= 908.076 temperature= 1322.619 |
| E(poten)= 473.3334685 grad= 13.9295551 ANGL= 52.4613564 |
| BOND= 4.5524094 CDIH= 120.3071925 HBDA= 0.1941023 |
| IMPR= 242.8155691 VDW= 0.0000000 eefxpot= -907.7508491 |
| hbond= 0.9606053 noe= 546.4332873 tDB= 413.3597952 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 1300.00
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step= 0 ---- time= 0 ---- delta_t= 0.0061639 --*
| E(kin)+E(poten)= 1391.801 E(kin)= 908.076 temperature= 1322.619 |
| E(poten)= 483.7251189 grad= 14.0011799 ANGL= 52.6345568 |
| BOND= 4.5524094 CDIH= 120.3071925 HBDA= 0.1941023 |
| IMPR= 244.8350374 VDW= 0.0000000 eefxpot= -915.3005051 |
| hbond= 0.9606053 noe= 551.7820896 tDB= 423.7596307 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step= 74 ---- time= 0.404 ---- delta_t= 0.0063794 --*
| E(kin)+E(poten)= 1412.980 E(kin)= 911.241 temperature= 1327.228 |
| E(poten)= 501.7394073 grad= 14.7452641 ANGL= 50.5034769 |
| BOND= 1.7674524 CDIH= 137.7975830 HBDA= 0.1480976 |
| IMPR= 287.2032042 VDW= 0.0000000 eefxpot= -951.2600997 |
| hbond= 0.7915026 noe= 553.0661009 tDB= 421.7220895 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 1287.50
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step= 0 ---- time= 0 ---- delta_t= 0.0063794 --*
| E(kin)+E(poten)= 1423.648 E(kin)= 911.241 temperature= 1327.228 |
| E(poten)= 512.4072351 grad= 14.8190049 ANGL= 50.6702089 |
| BOND= 1.7674524 CDIH= 137.7975830 HBDA= 0.1480976 |
| IMPR= 289.5919244 VDW= 0.0000000 eefxpot= -959.1718992 |
| hbond= 0.7915026 noe= 558.4801309 tDB= 432.3322346 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step= 63 ---- time= 0.40257 ---- delta_t= 0.0070899 --*
| E(kin)+E(poten)= 1367.037 E(kin)= 874.757 temperature= 1274.089 |
| E(poten)= 492.2804490 grad= 15.9988292 ANGL= 59.6626973 |
| BOND= 1.6439289 CDIH= 166.6374385 HBDA= 0.5090762 |
| IMPR= 250.5503627 VDW= 0.0000000 eefxpot= -955.7844735 |
| hbond= 1.8311513 noe= 532.7076819 tDB= 434.5225857 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 1275.00
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step= 0 ---- time= 0 ---- delta_t= 0.0070899 --*
| E(kin)+E(poten)= 1377.516 E(kin)= 874.757 temperature= 1274.089 |
| E(poten)= 502.7589164 grad= 16.0681776 ANGL= 59.8596770 |
| BOND= 1.6439289 CDIH= 166.6374385 HBDA= 0.5090762 |
| IMPR= 252.6342232 VDW= 0.0000000 eefxpot= -963.7338594 |
| hbond= 1.8311513 noe= 537.9222134 tDB= 445.4550674 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step= 66 ---- time= 0.4044 ---- delta_t= 0.0067263 --*
| E(kin)+E(poten)= 1369.462 E(kin)= 887.873 temperature= 1293.192 |
| E(poten)= 481.5895293 grad= 14.8186075 ANGL= 50.9782476 |
| BOND= 2.6486495 CDIH= 150.7037268 HBDA= 0.9221451 |
| IMPR= 280.4846643 VDW= 0.0000000 eefxpot= -962.2724555 |
| hbond= 1.5903060 noe= 512.4950032 tDB= 444.0392422 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 1262.50
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step= 0 ---- time= 0 ---- delta_t= 0.0067263 --*
| E(kin)+E(poten)= 1380.148 E(kin)= 887.873 temperature= 1293.192 |
| E(poten)= 492.2754650 grad= 14.8939064 ANGL= 51.1465470 |
| BOND= 2.6486495 CDIH= 150.7037268 HBDA= 0.9221451 |
| IMPR= 282.8174495 VDW= 0.0000000 eefxpot= -970.2756561 |
| hbond= 1.5903060 noe= 517.5114654 tDB= 455.2108316 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step= 68 ---- time= 0.40384 ---- delta_t= 0.0061435 --*
| E(kin)+E(poten)= 1318.086 E(kin)= 855.689 temperature= 1246.316 |
| E(poten)= 462.3974796 grad= 15.2831306 ANGL= 65.1458565 |
| BOND= 0.4993241 CDIH= 125.3546465 HBDA= 2.3690016 |
| IMPR= 312.6795404 VDW= 0.0000000 eefxpot= -1021.9020077 |
| hbond= 10.7931042 noe= 509.8170924 tDB= 457.6409215 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 1250.00
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step= 0 ---- time= 0 ---- delta_t= 0.0061435 --*
| E(kin)+E(poten)= 1328.907 E(kin)= 855.689 temperature= 1246.316 |
| E(poten)= 473.2183419 grad= 15.3657943 ANGL= 65.3609344 |
| BOND= 0.4993241 CDIH= 125.3546465 HBDA= 2.3690016 |
| IMPR= 315.2801503 VDW= 0.0000000 eefxpot= -1030.4013438 |
| hbond= 10.7931042 noe= 514.8075593 tDB= 469.1549652 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step= 70 ---- time= 0.40386 ---- delta_t= 0.0057041 --*
| E(kin)+E(poten)= 1289.545 E(kin)= 888.684 temperature= 1294.373 |
| E(poten)= 400.8617429 grad= 13.4366552 ANGL= 44.0761332 |
| BOND= 0.6786724 CDIH= 108.0853305 HBDA= 0.0807276 |
| IMPR= 286.4110305 VDW= 0.0000000 eefxpot= -978.8303281 |
| hbond= 1.6160111 noe= 472.2313367 tDB= 466.5128292 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 1237.50
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step= 0 ---- time= 0 ---- delta_t= 0.0057041 --*
| E(kin)+E(poten)= 1300.292 E(kin)= 888.684 temperature= 1294.373 |
| E(poten)= 411.6081901 grad= 13.5214857 ANGL= 44.2216457 |
| BOND= 0.6786724 CDIH= 108.0853305 HBDA= 0.0807276 |
| IMPR= 288.7931171 VDW= 0.0000000 eefxpot= -986.9712809 |
| hbond= 1.6160111 noe= 476.8540561 tDB= 478.2499105 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step= 68 ---- time= 0.40253 ---- delta_t= 0.0069141 --*
| E(kin)+E(poten)= 1298.017 E(kin)= 836.731 temperature= 1218.704 |
| E(poten)= 461.2854548 grad= 15.5067665 ANGL= 61.0361871 |
| BOND= 2.2201678 CDIH= 129.8057733 HBDA= 0.0692850 |
| IMPR= 296.4434312 VDW= 0.0000000 eefxpot= -980.3112012 |
| hbond= 1.1209579 noe= 472.8472929 tDB= 478.0535608 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 1225.00
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step= 0 ---- time= 0 ---- delta_t= 0.0069141 --*
| E(kin)+E(poten)= 1309.187 E(kin)= 836.731 temperature= 1218.704 |
| E(poten)= 472.4552055 grad= 15.5879771 ANGL= 61.2376922 |
| BOND= 2.2201678 CDIH= 129.8057733 HBDA= 0.0692850 |
| IMPR= 298.9089445 VDW= 0.0000000 eefxpot= -988.4644272 |
| hbond= 1.1209579 noe= 477.4757721 tDB= 490.0810399 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step= 65 ---- time= 0.40227 ---- delta_t= 0.0066844 --*
| E(kin)+E(poten)= 1304.800 E(kin)= 836.869 temperature= 1218.905 |
| E(poten)= 467.9315249 grad= 14.8221441 ANGL= 59.6784168 |
| BOND= 5.7218018 CDIH= 123.2075792 HBDA= 0.7984670 |
| IMPR= 231.0272290 VDW= 0.0000000 eefxpot= -968.9119725 |
| hbond= 3.2534150 noe= 522.6329695 tDB= 490.5236189 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 1212.50
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step= 0 ---- time= 0 ---- delta_t= 0.0066844 --*
| E(kin)+E(poten)= 1316.317 E(kin)= 836.869 temperature= 1218.905 |
| E(poten)= 479.4485883 grad= 14.8947136 ANGL= 59.8754462 |
| BOND= 5.7218018 CDIH= 123.2075792 HBDA= 0.7984670 |
| IMPR= 232.9487412 VDW= 0.0000000 eefxpot= -976.9706597 |
| hbond= 3.2534150 noe= 527.7488943 tDB= 502.8649032 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step= 63 ---- time= 0.40088 ---- delta_t= 0.0062111 --*
| E(kin)+E(poten)= 1295.445 E(kin)= 832.989 temperature= 1213.253 |
| E(poten)= 462.4561180 grad= 14.9801773 ANGL= 57.6778614 |
| BOND= 4.0300585 CDIH= 172.0345674 HBDA= 0.5694445 |
| IMPR= 232.3921214 VDW= 0.0000000 eefxpot= -963.2162028 |
| hbond= 0.6546629 noe= 457.9003174 tDB= 500.4132873 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 1200.00
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step= 0 ---- time= 0 ---- delta_t= 0.0062111 --*
| E(kin)+E(poten)= 1306.629 E(kin)= 832.989 temperature= 1213.253 |
| E(poten)= 473.6406493 grad= 15.0492750 ANGL= 57.8682825 |
| BOND= 4.0300585 CDIH= 172.0345674 HBDA= 0.5694445 |
| IMPR= 234.3249171 VDW= 0.0000000 eefxpot= -971.2272320 |
| hbond= 0.6546629 noe= 462.3826539 tDB= 513.0032947 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step= 72 ---- time= 0.40002 ---- delta_t= 0.0059542 --*
| E(kin)+E(poten)= 1348.815 E(kin)= 817.061 temperature= 1190.054 |
| E(poten)= 531.7540917 grad= 15.2851545 ANGL= 58.9552372 |
| BOND= 3.9860035 CDIH= 101.8395781 HBDA= 1.0286740 |
| IMPR= 300.1225652 VDW= 0.0000000 eefxpot= -989.3092198 |
| hbond= 9.0150315 noe= 528.2306433 tDB= 517.8855785 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 1187.50
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step= 0 ---- time= 0 ---- delta_t= 0.0059542 --*
| E(kin)+E(poten)= 1361.478 E(kin)= 817.061 temperature= 1190.054 |
| E(poten)= 544.4171307 grad= 15.3706852 ANGL= 59.1498700 |
| BOND= 3.9860035 CDIH= 101.8395781 HBDA= 1.0286740 |
| IMPR= 302.6187427 VDW= 0.0000000 eefxpot= -997.5374960 |
| hbond= 9.0150315 noe= 533.4014608 tDB= 530.9152660 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step= 67 ---- time= 0.40054 ---- delta_t= 0.0065537 --*
| E(kin)+E(poten)= 1299.733 E(kin)= 829.503 temperature= 1208.177 |
| E(poten)= 470.2293910 grad= 14.0334889 ANGL= 70.0954987 |
| BOND= 1.7879699 CDIH= 93.8360530 HBDA= 0.7005829 |
| IMPR= 224.1033152 VDW= 0.0000000 eefxpot= -1019.6642291 |
| hbond= 1.5943340 noe= 567.7916121 tDB= 529.9842542 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 1175.00
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step= 0 ---- time= 0 ---- delta_t= 0.0065537 --*
| E(kin)+E(poten)= 1312.240 E(kin)= 829.503 temperature= 1208.177 |
| E(poten)= 482.7362774 grad= 14.1123643 ANGL= 70.3269195 |
| BOND= 1.7879699 CDIH= 93.8360530 HBDA= 0.7005829 |
| IMPR= 225.9671988 VDW= 0.0000000 eefxpot= -1028.1448507 |
| hbond= 1.5943340 noe= 573.3496619 tDB= 543.3184081 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step= 62 ---- time= 0.40281 ---- delta_t= 0.0065701 --*
| E(kin)+E(poten)= 1317.403 E(kin)= 811.252 temperature= 1181.594 |
| E(poten)= 506.1509986 grad= 15.2394025 ANGL= 67.5414273 |
| BOND= 6.6382255 CDIH= 114.2452198 HBDA= 0.7163378 |
| IMPR= 244.2876657 VDW= 0.0000000 eefxpot= -963.3694318 |
| hbond= 0.9526846 noe= 486.0854640 tDB= 549.0534057 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 1162.50
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step= 0 ---- time= 0 ---- delta_t= 0.0065701 --*
| E(kin)+E(poten)= 1330.217 E(kin)= 811.252 temperature= 1181.594 |
| E(poten)= 518.9652963 grad= 15.3184778 ANGL= 67.7644138 |
| BOND= 6.6382255 CDIH= 114.2452198 HBDA= 0.7163378 |
| IMPR= 246.3194140 VDW= 0.0000000 eefxpot= -971.3818061 |
| hbond= 0.9526846 noe= 490.8436281 tDB= 562.8671789 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step= 66 ---- time= 0.40649 ---- delta_t= 0.007132 --*
| E(kin)+E(poten)= 1287.432 E(kin)= 797.377 temperature= 1161.385 |
| E(poten)= 490.0548674 grad= 15.0651181 ANGL= 70.7446405 |
| BOND= 6.3212546 CDIH= 106.9530085 HBDA= 1.8270397 |
| IMPR= 270.9174198 VDW= 0.0000000 eefxpot= -1050.6262924 |
| hbond= 7.6286491 noe= 520.2294990 tDB= 556.0596487 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 1150.00
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step= 0 ---- time= 0 ---- delta_t= 0.007132 --*
| E(kin)+E(poten)= 1300.263 E(kin)= 797.377 temperature= 1161.385 |
| E(poten)= 502.8858060 grad= 15.1446293 ANGL= 70.9781976 |
| BOND= 6.3212546 CDIH= 106.9530085 HBDA= 1.8270397 |
| IMPR= 273.1706572 VDW= 0.0000000 eefxpot= -1059.3644182 |
| hbond= 7.6286491 noe= 525.3217563 tDB= 570.0496612 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step= 65 ---- time= 0.40477 ---- delta_t= 0.006674 --*
| E(kin)+E(poten)= 1313.640 E(kin)= 783.055 temperature= 1140.524 |
| E(poten)= 530.5850834 grad= 14.9377832 ANGL= 71.8055426 |
| BOND= 7.3319077 CDIH= 126.4708090 HBDA= 0.3116898 |
| IMPR= 243.7640919 VDW= 0.0000000 eefxpot= -1045.8138642 |
| hbond= 1.5335844 noe= 552.8389439 tDB= 572.3423782 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 1137.50
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step= 0 ---- time= 0 ---- delta_t= 0.006674 --*
| E(kin)+E(poten)= 1327.018 E(kin)= 783.055 temperature= 1140.524 |
| E(poten)= 543.9630377 grad= 15.0139746 ANGL= 72.0426046 |
| BOND= 7.3319077 CDIH= 126.4708090 HBDA= 0.3116898 |
| IMPR= 245.7914657 VDW= 0.0000000 eefxpot= -1054.5118461 |
| hbond= 1.5335844 noe= 558.2506372 tDB= 586.7421852 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step= 70 ---- time= 0.4002 ---- delta_t= 0.0060667 --*
| E(kin)+E(poten)= 1324.447 E(kin)= 805.282 temperature= 1172.898 |
| E(poten)= 519.1652235 grad= 14.6417502 ANGL= 55.6289292 |
| BOND= 2.7673152 CDIH= 112.5968161 HBDA= 1.7393085 |
| IMPR= 262.3543958 VDW= 0.0000000 eefxpot= -997.4897766 |
| hbond= 4.2929066 noe= 490.2365445 tDB= 587.0387843 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 1125.00
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step= 0 ---- time= 0 ---- delta_t= 0.0060667 --*
| E(kin)+E(poten)= 1338.085 E(kin)= 805.282 temperature= 1172.898 |
| E(poten)= 532.8030718 grad= 14.7266238 ANGL= 55.8125849 |
| BOND= 2.7673152 CDIH= 112.5968161 HBDA= 1.7393085 |
| IMPR= 264.5364261 VDW= 0.0000000 eefxpot= -1005.7860086 |
| hbond= 4.2929066 noe= 495.0355720 tDB= 601.8081510 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step= 67 ---- time= 0.40225 ---- delta_t= 0.006081 --*
| E(kin)+E(poten)= 1291.395 E(kin)= 775.851 temperature= 1130.032 |
| E(poten)= 515.5442566 grad= 15.9658423 ANGL= 65.6956766 |
| BOND= 8.7288002 CDIH= 111.9045265 HBDA= 1.5622061 |
| IMPR= 269.3137954 VDW= 0.0000000 eefxpot= -1055.0106913 |
| hbond= 5.9560968 noe= 509.2333105 tDB= 598.1605359 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 1112.50
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step= 0 ---- time= 0 ---- delta_t= 0.006081 --*
| E(kin)+E(poten)= 1305.112 E(kin)= 775.851 temperature= 1130.032 |
| E(poten)= 529.2606023 grad= 16.0473002 ANGL= 65.9125646 |
| BOND= 8.7288002 CDIH= 111.9045265 HBDA= 1.5622061 |
| IMPR= 271.5537090 VDW= 0.0000000 eefxpot= -1063.7853356 |
| hbond= 5.9560968 noe= 514.2179778 tDB= 613.2100570 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step= 61 ---- time= 0.40571 ---- delta_t= 0.0062229 --*
| E(kin)+E(poten)= 1255.043 E(kin)= 772.646 temperature= 1125.364 |
| E(poten)= 482.3970329 grad= 14.8188120 ANGL= 62.7157959 |
| BOND= 3.8415779 CDIH= 141.5697618 HBDA= 4.4198100 |
| IMPR= 258.5425015 VDW= 0.0000000 eefxpot= -1101.5725046 |
| hbond= 2.2120076 noe= 498.3707087 tDB= 612.2973741 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 1100.00
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step= 0 ---- time= 0 ---- delta_t= 0.0062229 --*
| E(kin)+E(poten)= 1268.522 E(kin)= 772.646 temperature= 1125.364 |
| E(poten)= 495.8755658 grad= 14.8978380 ANGL= 62.9228499 |
| BOND= 3.8415779 CDIH= 141.5697618 HBDA= 4.4198100 |
| IMPR= 260.6928432 VDW= 0.0000000 eefxpot= -1110.7344694 |
| hbond= 2.2120076 noe= 503.2490562 tDB= 627.7021287 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step= 67 ---- time= 0.40352 ---- delta_t= 0.0065445 --*
| E(kin)+E(poten)= 1249.089 E(kin)= 764.359 temperature= 1113.294 |
| E(poten)= 484.7305034 grad= 14.9680502 ANGL= 51.7441293 |
| BOND= 6.8699098 CDIH= 145.1071161 HBDA= 0.4126540 |
| IMPR= 251.8667659 VDW= 0.0000000 eefxpot= -1108.5791518 |
| hbond= 1.9815484 noe= 504.8040931 tDB= 630.5234386 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 1087.50
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step= 0 ---- time= 0 ---- delta_t= 0.0065445 --*
| E(kin)+E(poten)= 1262.940 E(kin)= 764.359 temperature= 1113.294 |
| E(poten)= 498.5813899 grad= 15.0459828 ANGL= 51.9149619 |
| BOND= 6.8699098 CDIH= 145.1071161 HBDA= 0.4126540 |
| IMPR= 253.9615580 VDW= 0.0000000 eefxpot= -1117.7992762 |
| hbond= 1.9815484 noe= 509.7457372 tDB= 646.3871806 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step= 65 ---- time= 0.40111 ---- delta_t= 0.00739 --*
| E(kin)+E(poten)= 1262.049 E(kin)= 759.004 temperature= 1105.494 |
| E(poten)= 503.0452713 grad= 15.5185790 ANGL= 47.7854718 |
| BOND= 6.1001881 CDIH= 127.3819909 HBDA= 1.4750276 |
| IMPR= 301.3136245 VDW= 0.0000000 eefxpot= -1141.9152908 |
| hbond= 1.8280356 noe= 513.1371291 tDB= 645.9390946 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 1075.00
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step= 0 ---- time= 0 ---- delta_t= 0.00739 --*
| E(kin)+E(poten)= 1276.490 E(kin)= 759.004 temperature= 1105.494 |
| E(poten)= 517.4857196 grad= 15.6043667 ANGL= 47.9432344 |
| BOND= 6.1001881 CDIH= 127.3819909 HBDA= 1.4750276 |
| IMPR= 303.8196509 VDW= 0.0000000 eefxpot= -1151.4126040 |
| hbond= 1.8280356 noe= 518.1598024 tDB= 662.1903939 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step= 69 ---- time= 0.40069 ---- delta_t= 0.0064049 --*
| E(kin)+E(poten)= 1252.607 E(kin)= 739.540 temperature= 1077.144 |
| E(poten)= 513.0676211 grad= 15.3082385 ANGL= 60.5511327 |
| BOND= 1.2737365 CDIH= 138.7838281 HBDA= 2.3150769 |
| IMPR= 269.7220214 VDW= 0.0000000 eefxpot= -1166.0633489 |
| hbond= 7.9938750 noe= 533.1031004 tDB= 665.3881991 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 1062.50
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step= 0 ---- time= 0 ---- delta_t= 0.0064049 --*
| E(kin)+E(poten)= 1267.311 E(kin)= 739.540 temperature= 1077.144 |
| E(poten)= 527.7718882 grad= 15.3914362 ANGL= 60.7510379 |
| BOND= 1.2737365 CDIH= 138.7838281 HBDA= 2.3150769 |
| IMPR= 271.9653480 VDW= 0.0000000 eefxpot= -1175.7617074 |
| hbond= 7.9938750 noe= 538.3217750 tDB= 682.1289183 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step= 67 ---- time= 0.40424 ---- delta_t= 0.0064414 --*
| E(kin)+E(poten)= 1216.523 E(kin)= 729.397 temperature= 1062.371 |
| E(poten)= 487.1259320 grad= 15.3722631 ANGL= 62.6326567 |
| BOND= 7.1399766 CDIH= 134.6452813 HBDA= 1.7017610 |
| IMPR= 253.4464411 VDW= 0.0000000 eefxpot= -1172.3053982 |
| hbond= 9.0276071 noe= 508.0597408 tDB= 682.7778655 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 1050.00
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step= 0 ---- time= 0 ---- delta_t= 0.0064414 --*
| E(kin)+E(poten)= 1231.239 E(kin)= 729.397 temperature= 1062.371 |
| E(poten)= 501.8419558 grad= 15.4524074 ANGL= 62.8394369 |
| BOND= 7.1399766 CDIH= 134.6452813 HBDA= 1.7017610 |
| IMPR= 255.5543513 VDW= 0.0000000 eefxpot= -1182.0554444 |
| hbond= 9.0276071 noe= 513.0329410 tDB= 699.9560451 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step= 66 ---- time= 0.4019 ---- delta_t= 0.00608 --*
| E(kin)+E(poten)= 1220.399 E(kin)= 715.953 temperature= 1042.790 |
| E(poten)= 504.4461753 grad= 15.8603066 ANGL= 74.7828926 |
| BOND= 5.3511266 CDIH= 108.7397965 HBDA= 0.1974944 |
| IMPR= 295.4839784 VDW= 0.0000000 eefxpot= -1121.5741996 |
| hbond= 3.2485735 noe= 440.8543237 tDB= 697.3621892 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 1037.50
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step= 0 ---- time= 0 ---- delta_t= 0.00608 --*
| E(kin)+E(poten)= 1235.636 E(kin)= 715.953 temperature= 1042.790 |
| E(poten)= 519.6829779 grad= 15.9500796 ANGL= 75.0297776 |
| BOND= 5.3511266 CDIH= 108.7397965 HBDA= 0.1974944 |
| IMPR= 297.9415239 VDW= 0.0000000 eefxpot= -1130.9023522 |
| hbond= 3.2485735 noe= 445.1696550 tDB= 714.9073827 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step= 69 ---- time= 0.40263 ---- delta_t= 0.006601 --*
| E(kin)+E(poten)= 1225.420 E(kin)= 702.846 temperature= 1023.700 |
| E(poten)= 522.5734562 grad= 16.0871258 ANGL= 77.4586183 |
| BOND= 11.9183442 CDIH= 123.3183829 HBDA= 0.1662316 |
| IMPR= 256.1805519 VDW= 0.0000000 eefxpot= -1121.3998852 |
| hbond= 0.2565043 noe= 469.5475478 tDB= 705.1271603 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 1025.00
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step= 0 ---- time= 0 ---- delta_t= 0.006601 --*
| E(kin)+E(poten)= 1240.816 E(kin)= 702.846 temperature= 1023.700 |
| E(poten)= 537.9700263 grad= 16.1699312 ANGL= 77.7143451 |
| BOND= 11.9183442 CDIH= 123.3183829 HBDA= 0.1662316 |
| IMPR= 258.3112237 VDW= 0.0000000 eefxpot= -1130.7266475 |
| hbond= 0.2565043 noe= 474.1439800 tDB= 722.8676620 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step= 67 ---- time= 0.40452 ---- delta_t= 0.0060045 --*
| E(kin)+E(poten)= 1220.065 E(kin)= 703.819 temperature= 1025.116 |
| E(poten)= 516.2460770 grad= 14.6611794 ANGL= 51.9010488 |
| BOND= 4.2462584 CDIH= 144.3933127 HBDA= 1.6767854 |
| IMPR= 239.6903859 VDW= 0.0000000 eefxpot= -1127.2256730 |
| hbond= 3.5361655 noe= 470.9605653 tDB= 727.0672280 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 1012.50
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step= 0 ---- time= 0 ---- delta_t= 0.0060045 --*
| E(kin)+E(poten)= 1235.757 E(kin)= 703.819 temperature= 1025.116 |
| E(poten)= 531.9383113 grad= 14.7379555 ANGL= 52.0724019 |
| BOND= 4.2462584 CDIH= 144.3933127 HBDA= 1.6767854 |
| IMPR= 241.6839241 VDW= 0.0000000 eefxpot= -1136.6009654 |
| hbond= 3.5361655 noe= 475.5706257 tDB= 745.3598029 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step= 68 ---- time= 0.40132 ---- delta_t= 0.006017 --*
| E(kin)+E(poten)= 1166.341 E(kin)= 690.458 temperature= 1005.656 |
| E(poten)= 475.8828464 grad= 15.2357279 ANGL= 62.0880636 |
| BOND= 7.3477113 CDIH= 111.7107226 HBDA= 1.7985993 |
| IMPR= 260.8578106 VDW= 0.0000000 eefxpot= -1202.5439724 |
| hbond= 6.7533493 noe= 479.9039483 tDB= 747.9666138 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 1000.00
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step= 0 ---- time= 0 ---- delta_t= 0.006017 --*
| E(kin)+E(poten)= 1182.230 E(kin)= 690.458 temperature= 1005.656 |
| E(poten)= 491.7717657 grad= 15.3183774 ANGL= 62.2930435 |
| BOND= 7.3477113 CDIH= 111.7107226 HBDA= 1.7985993 |
| IMPR= 263.0273712 VDW= 0.0000000 eefxpot= -1212.5455593 |
| hbond= 6.7533493 noe= 484.6015996 tDB= 766.7849281 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step= 71 ---- time= 0.40473 ---- delta_t= 0.0057944 --*
| E(kin)+E(poten)= 1193.475 E(kin)= 686.267 temperature= 999.551 |
| E(poten)= 507.2086500 grad= 15.2499732 ANGL= 56.7275747 |
| BOND= 2.9660706 CDIH= 137.9681652 HBDA= 1.2798744 |
| IMPR= 261.5439027 VDW= 0.0000000 eefxpot= -1211.6860587 |
| hbond= 2.9954069 noe= 493.9172695 tDB= 761.4964446 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 987.50
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step= 0 ---- time= 0 ---- delta_t= 0.0057944 --*
| E(kin)+E(poten)= 1209.754 E(kin)= 686.267 temperature= 999.551 |
| E(poten)= 523.4870056 grad= 15.3313417 ANGL= 56.9148572 |
| BOND= 2.9660706 CDIH= 137.9681652 HBDA= 1.2798744 |
| IMPR= 263.7191919 VDW= 0.0000000 eefxpot= -1221.7637839 |
| hbond= 2.9954069 noe= 498.7520385 tDB= 780.6551846 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step= 76 ---- time= 0.40298 ---- delta_t= 0.0063534 --*
| E(kin)+E(poten)= 1271.613 E(kin)= 709.608 temperature= 1033.548 |
| E(poten)= 562.0058453 grad= 14.6253887 ANGL= 51.2318013 |
| BOND= 5.5818908 CDIH= 144.0047201 HBDA= 0.1802917 |
| IMPR= 242.7323161 VDW= 0.0000000 eefxpot= -1185.6444576 |
| hbond= 3.0431784 noe= 519.3049228 tDB= 781.5711818 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 975.00
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step= 0 ---- time= 0 ---- delta_t= 0.0063534 --*
| E(kin)+E(poten)= 1288.688 E(kin)= 709.608 temperature= 1033.548 |
| E(poten)= 579.0799787 grad= 14.7066232 ANGL= 51.4009380 |
| BOND= 5.5818908 CDIH= 144.0047201 HBDA= 0.1802917 |
| IMPR= 244.7511679 VDW= 0.0000000 eefxpot= -1195.5056926 |
| hbond= 3.0431784 noe= 524.3884011 tDB= 801.2350834 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step= 70 ---- time= 0.40225 ---- delta_t= 0.0064087 --*
| E(kin)+E(poten)= 1217.258 E(kin)= 675.524 temperature= 983.905 |
| E(poten)= 541.7340791 grad= 15.4662866 ANGL= 58.0508020 |
| BOND= 7.7219592 CDIH= 141.1808518 HBDA= 0.2329480 |
| IMPR= 249.0483117 VDW= 0.0000000 eefxpot= -1241.0780934 |
| hbond= 3.6584663 noe= 516.5282709 tDB= 806.3905626 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 962.50
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step= 0 ---- time= 0 ---- delta_t= 0.0064087 --*
| E(kin)+E(poten)= 1234.544 E(kin)= 675.524 temperature= 983.905 |
| E(poten)= 559.0197018 grad= 15.5469142 ANGL= 58.2424542 |
| BOND= 7.7219592 CDIH= 141.1808518 HBDA= 0.2329480 |
| IMPR= 251.1196213 VDW= 0.0000000 eefxpot= -1251.4000141 |
| hbond= 3.6584663 noe= 521.5846468 tDB= 826.6787684 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step= 74 ---- time= 0.40145 ---- delta_t= 0.0050075 --*
| E(kin)+E(poten)= 1209.928 E(kin)= 668.765 temperature= 974.060 |
| E(poten)= 541.1632080 grad= 15.8170459 ANGL= 56.2192434 |
| BOND= 18.4669723 CDIH= 126.7860044 HBDA= 1.4408487 |
| IMPR= 254.5651537 VDW= 0.0000000 eefxpot= -1220.5731121 |
| hbond= 2.3682351 noe= 478.3353343 tDB= 823.5545282 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 950.00
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step= 0 ---- time= 0 ---- delta_t= 0.0050075 --*
| E(kin)+E(poten)= 1227.481 E(kin)= 668.765 temperature= 974.060 |
| E(poten)= 558.7166711 grad= 15.8993358 ANGL= 56.4048499 |
| BOND= 18.4669723 CDIH= 126.7860044 HBDA= 1.4408487 |
| IMPR= 256.6824131 VDW= 0.0000000 eefxpot= -1230.7248157 |
| hbond= 2.3682351 noe= 483.0174638 tDB= 844.2746994 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step= 73 ---- time= 0.40367 ---- delta_t= 0.0055762 --*
| E(kin)+E(poten)= 1189.091 E(kin)= 646.434 temperature= 941.535 |
| E(poten)= 542.6575404 grad= 16.0886496 ANGL= 70.2624661 |
| BOND= 3.8322771 CDIH= 149.1388565 HBDA= 0.0101229 |
| IMPR= 230.3457689 VDW= 0.0000000 eefxpot= -1296.3702321 |
| hbond= 9.0507669 noe= 539.2643618 tDB= 837.1231523 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 937.50
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step= 0 ---- time= 0 ---- delta_t= 0.0055762 --*
| E(kin)+E(poten)= 1206.797 E(kin)= 646.434 temperature= 941.535 |
| E(poten)= 560.3634399 grad= 16.1674970 ANGL= 70.4944349 |
| BOND= 3.8322771 CDIH= 149.1388565 HBDA= 0.0101229 |
| IMPR= 232.2615630 VDW= 0.0000000 eefxpot= -1307.1521905 |
| hbond= 9.0507669 noe= 544.5430961 tDB= 858.1845131 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step= 70 ---- time= 0.40356 ---- delta_t= 0.0054859 --*
| E(kin)+E(poten)= 1236.340 E(kin)= 626.418 temperature= 912.381 |
| E(poten)= 609.9219478 grad= 16.1530306 ANGL= 67.3819679 |
| BOND= 4.4455150 CDIH= 137.0708483 HBDA= 0.8107105 |
| IMPR= 235.3865684 VDW= 0.0000000 eefxpot= -1218.5840551 |
| hbond= 9.1047750 noe= 514.5191434 tDB= 859.7864743 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 925.00
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step= 0 ---- time= 0 ---- delta_t= 0.0054859 --*
| E(kin)+E(poten)= 1255.053 E(kin)= 626.418 temperature= 912.381 |
| E(poten)= 628.6351766 grad= 16.2375971 ANGL= 67.6044233 |
| BOND= 4.4455150 CDIH= 137.0708483 HBDA= 0.8107105 |
| IMPR= 237.3442976 VDW= 0.0000000 eefxpot= -1228.7191171 |
| hbond= 9.1047750 noe= 519.5557212 tDB= 881.4180028 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step= 76 ---- time= 0.40296 ---- delta_t= 0.0058288 --*
| E(kin)+E(poten)= 1215.179 E(kin)= 632.438 temperature= 921.150 |
| E(poten)= 582.7404459 grad= 15.4631373 ANGL= 58.6404806 |
| BOND= 2.7589705 CDIH= 125.6858523 HBDA= 0.3625406 |
| IMPR= 266.7650621 VDW= 0.0000000 eefxpot= -1251.1624728 |
| hbond= 6.0891370 noe= 494.2011686 tDB= 879.3997071 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 912.50
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step= 0 ---- time= 0 ---- delta_t= 0.0058288 --*
| E(kin)+E(poten)= 1234.148 E(kin)= 632.438 temperature= 921.150 |
| E(poten)= 601.7096537 grad= 15.5525723 ANGL= 58.8340792 |
| BOND= 2.7589705 CDIH= 125.6858523 HBDA= 0.3625406 |
| IMPR= 268.9837745 VDW= 0.0000000 eefxpot= -1261.5685198 |
| hbond= 6.0891370 noe= 499.0387974 tDB= 901.5250220 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step= 70 ---- time= 0.40573 ---- delta_t= 0.0057519 --*
| E(kin)+E(poten)= 1219.492 E(kin)= 625.168 temperature= 910.561 |
| E(poten)= 594.3245206 grad= 16.0479373 ANGL= 59.3624111 |
| BOND= 2.6831233 CDIH= 113.7641194 HBDA= 1.1218185 |
| IMPR= 308.3460989 VDW= 0.0000000 eefxpot= -1311.2249671 |
| hbond= 1.1568033 noe= 525.4221008 tDB= 893.6930124 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 900.00
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step= 0 ---- time= 0 ---- delta_t= 0.0057519 --*
| E(kin)+E(poten)= 1238.975 E(kin)= 625.168 temperature= 910.561 |
| E(poten)= 613.8073401 grad= 16.1462610 ANGL= 59.5583933 |
| BOND= 2.6831233 CDIH= 113.7641194 HBDA= 1.1218185 |
| IMPR= 310.9106438 VDW= 0.0000000 eefxpot= -1322.1305546 |
| hbond= 1.1568033 noe= 530.5655005 tDB= 916.1774926 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step= 76 ---- time= 0.40498 ---- delta_t= 0.0064679 --*
| E(kin)+E(poten)= 1186.368 E(kin)= 615.736 temperature= 896.824 |
| E(poten)= 570.6314920 grad= 15.5914778 ANGL= 66.2693070 |
| BOND= 2.6477716 CDIH= 145.4392720 HBDA= 0.6497337 |
| IMPR= 211.4771590 VDW= 0.0000000 eefxpot= -1291.5752178 |
| hbond= 1.0829481 noe= 520.6921509 tDB= 913.9483675 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 887.50
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step= 0 ---- time= 0 ---- delta_t= 0.0064679 --*
| E(kin)+E(poten)= 1205.694 E(kin)= 615.736 temperature= 896.824 |
| E(poten)= 589.9581806 grad= 15.6715763 ANGL= 66.4880899 |
| BOND= 2.6477716 CDIH= 145.4392720 HBDA= 0.6497337 |
| IMPR= 213.2360281 VDW= 0.0000000 eefxpot= -1302.3173322 |
| hbond= 1.0829481 noe= 525.7889199 tDB= 936.9427495 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step= 69 ---- time= 0.40266 ---- delta_t= 0.0067591 --*
| E(kin)+E(poten)= 1195.121 E(kin)= 609.354 temperature= 887.528 |
| E(poten)= 585.7676626 grad= 15.6167583 ANGL= 64.0936623 |
| BOND= 0.4849737 CDIH= 146.6100826 HBDA= 0.9256560 |
| IMPR= 246.7670691 VDW= 0.0000000 eefxpot= -1308.8428836 |
| hbond= 3.5844293 noe= 485.1155184 tDB= 947.0291549 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 875.00
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step= 0 ---- time= 0 ---- delta_t= 0.0067591 --*
| E(kin)+E(poten)= 1215.075 E(kin)= 609.354 temperature= 887.528 |
| E(poten)= 605.7212673 grad= 15.7028455 ANGL= 64.3052661 |
| BOND= 0.4849737 CDIH= 146.6100826 HBDA= 0.9256560 |
| IMPR= 248.8194299 VDW= 0.0000000 eefxpot= -1319.7285252 |
| hbond= 3.5844293 noe= 489.8642536 tDB= 970.8557014 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step= 67 ---- time= 0.40081 ---- delta_t= 0.0064348 --*
| E(kin)+E(poten)= 1228.879 E(kin)= 609.247 temperature= 887.372 |
| E(poten)= 619.6324062 grad= 15.6820061 ANGL= 57.4127617 |
| BOND= 3.3548479 CDIH= 124.1349855 HBDA= 1.1459709 |
| IMPR= 274.7917032 VDW= 0.0000000 eefxpot= -1282.0084458 |
| hbond= 5.7878203 noe= 460.1102858 tDB= 974.9024767 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 862.50
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step= 0 ---- time= 0 ---- delta_t= 0.0064348 --*
| E(kin)+E(poten)= 1249.724 E(kin)= 609.247 temperature= 887.372 |
| E(poten)= 640.4766910 grad= 15.7759442 ANGL= 57.6023100 |
| BOND= 3.3548479 CDIH= 124.1349855 HBDA= 1.1459709 |
| IMPR= 277.0772124 VDW= 0.0000000 eefxpot= -1292.6712209 |
| hbond= 5.7878203 noe= 464.6143121 tDB= 999.4304528 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step= 64 ---- time= 0.40399 ---- delta_t= 0.0062624 --*
| E(kin)+E(poten)= 1226.852 E(kin)= 577.220 temperature= 840.725 |
| E(poten)= 649.6311274 grad= 15.8075461 ANGL= 70.6809554 |
| BOND= 1.3991746 CDIH= 141.8017877 HBDA= 0.9212600 |
| IMPR= 236.0825269 VDW= 0.0000000 eefxpot= -1315.7930623 |
| hbond= 2.2344980 noe= 521.9635793 tDB= 990.3404079 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 850.00
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step= 0 ---- time= 0 ---- delta_t= 0.0062624 --*
| E(kin)+E(poten)= 1248.131 E(kin)= 577.220 temperature= 840.725 |
| E(poten)= 670.9101507 grad= 15.8929818 ANGL= 70.9142988 |
| BOND= 1.3991746 CDIH= 141.8017877 HBDA= 0.9212600 |
| IMPR= 238.0460056 VDW= 0.0000000 eefxpot= -1326.7364034 |
| hbond= 2.2344980 noe= 527.0726789 tDB= 1015.2568506 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step= 66 ---- time= 0.40513 ---- delta_t= 0.0058118 --*
| E(kin)+E(poten)= 1249.250 E(kin)= 579.977 temperature= 844.740 |
| E(poten)= 669.2731606 grad= 16.1482929 ANGL= 52.6902202 |
| BOND= 3.9901847 CDIH= 150.7410101 HBDA= 1.9202241 |
| IMPR= 278.9619690 VDW= 0.0000000 eefxpot= -1347.6147657 |
| hbond= 1.7679698 noe= 510.3505321 tDB= 1016.4658162 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 837.50
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step= 0 ---- time= 0 ---- delta_t= 0.0058118 --*
| E(kin)+E(poten)= 1271.105 E(kin)= 579.977 temperature= 844.740 |
| E(poten)= 691.1285103 grad= 16.2379777 ANGL= 52.8641737 |
| BOND= 3.9901847 CDIH= 150.7410101 HBDA= 1.9202241 |
| IMPR= 281.2821150 VDW= 0.0000000 eefxpot= -1358.8229710 |
| hbond= 1.7679698 noe= 515.3463966 tDB= 1042.0394073 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step= 66 ---- time= 0.40223 ---- delta_t= 0.0064844 --*
| E(kin)+E(poten)= 1168.514 E(kin)= 606.211 temperature= 882.949 |
| E(poten)= 562.3038329 grad= 14.8362305 ANGL= 37.6178928 |
| BOND= 3.7421472 CDIH= 151.1099600 HBDA= 0.6044860 |
| IMPR= 238.0287327 VDW= 0.0000000 eefxpot= -1371.5554033 |
| hbond= 1.7396436 noe= 466.2854343 tDB= 1034.7309397 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 825.00
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step= 0 ---- time= 0 ---- delta_t= 0.0064844 --*
| E(kin)+E(poten)= 1189.808 E(kin)= 606.211 temperature= 882.949 |
| E(poten)= 583.5976773 grad= 14.9205342 ANGL= 37.7420873 |
| BOND= 3.7421472 CDIH= 151.1099600 HBDA= 0.6044860 |
| IMPR= 240.0084573 VDW= 0.0000000 eefxpot= -1382.9628577 |
| hbond= 1.7396436 noe= 470.8498998 tDB= 1060.7638538 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step= 68 ---- time= 0.40416 ---- delta_t= 0.0060568 --*
| E(kin)+E(poten)= 1188.174 E(kin)= 562.688 temperature= 819.559 |
| E(poten)= 625.4857720 grad= 15.2509274 ANGL= 57.5646145 |
| BOND= 0.4416050 CDIH= 134.3959265 HBDA= 2.7174782 |
| IMPR= 243.3323203 VDW= 0.0000000 eefxpot= -1416.7573225 |
| hbond= 5.7927387 noe= 540.1528536 tDB= 1057.8455578 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 812.50
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step= 0 ---- time= 0 ---- delta_t= 0.0060568 --*
| E(kin)+E(poten)= 1210.507 E(kin)= 562.688 temperature= 819.559 |
| E(poten)= 647.8185766 grad= 15.3393807 ANGL= 57.7546628 |
| BOND= 0.4416050 CDIH= 134.3959265 HBDA= 2.7174782 |
| IMPR= 245.3561237 VDW= 0.0000000 eefxpot= -1428.5405425 |
| hbond= 5.7927387 noe= 545.4401986 tDB= 1084.4603857 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step= 65 ---- time= 0.40551 ---- delta_t= 0.0064611 --*
| E(kin)+E(poten)= 1215.074 E(kin)= 558.259 temperature= 813.107 |
| E(poten)= 656.8155281 grad= 15.7747287 ANGL= 63.2722340 |
| BOND= 5.2724468 CDIH= 138.9237310 HBDA= 1.1136047 |
| IMPR= 216.9607222 VDW= 0.0000000 eefxpot= -1404.1083664 |
| hbond= 2.6568612 noe= 539.6499917 tDB= 1093.0743029 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 800.00
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step= 0 ---- time= 0 ---- delta_t= 0.0064611 --*
| E(kin)+E(poten)= 1238.193 E(kin)= 558.259 temperature= 813.107 |
| E(poten)= 679.9339892 grad= 15.8575003 ANGL= 63.4811238 |
| BOND= 5.2724468 CDIH= 138.9237310 HBDA= 1.1136047 |
| IMPR= 218.7652243 VDW= 0.0000000 eefxpot= -1415.7865931 |
| hbond= 2.6568612 noe= 544.9323805 tDB= 1120.5752100 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step= 69 ---- time= 0.40355 ---- delta_t= 0.0067148 --*
| E(kin)+E(poten)= 1208.784 E(kin)= 570.539 temperature= 830.994 |
| E(poten)= 638.2448623 grad= 14.6605368 ANGL= 38.8218827 |
| BOND= 3.7215896 CDIH= 122.9116831 HBDA= 0.2152493 |
| IMPR= 272.1984784 VDW= 0.0000000 eefxpot= -1424.1121927 |
| hbond= 1.0858752 noe= 498.4799675 tDB= 1124.9223293 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 787.50
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step= 0 ---- time= 0 ---- delta_t= 0.0067148 --*
| E(kin)+E(poten)= 1232.514 E(kin)= 570.539 temperature= 830.994 |
| E(poten)= 661.9746315 grad= 14.7508418 ANGL= 38.9500483 |
| BOND= 3.7215896 CDIH= 122.9116831 HBDA= 0.2152493 |
| IMPR= 274.4623339 VDW= 0.0000000 eefxpot= -1435.9564332 |
| hbond= 1.0858752 noe= 503.3594806 tDB= 1153.2248047 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step= 65 ---- time= 0.40419 ---- delta_t= 0.0063407 --*
| E(kin)+E(poten)= 1233.114 E(kin)= 537.673 temperature= 783.124 |
| E(poten)= 695.4407908 grad= 16.0469713 ANGL= 63.3609210 |
| BOND= 6.5284453 CDIH= 121.1608512 HBDA= 0.7344245 |
| IMPR= 262.7930111 VDW= 0.0000000 eefxpot= -1454.0836491 |
| hbond= 0.9619431 noe= 539.5075362 tDB= 1154.4773075 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 775.00
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step= 0 ---- time= 0 ---- delta_t= 0.0063407 --*
| E(kin)+E(poten)= 1257.742 E(kin)= 537.673 temperature= 783.124 |
| E(poten)= 720.0689567 grad= 16.1387065 ANGL= 63.5701083 |
| BOND= 6.5284453 CDIH= 121.1608512 HBDA= 0.7344245 |
| IMPR= 264.9786895 VDW= 0.0000000 eefxpot= -1466.1774231 |
| hbond= 0.9619431 noe= 544.7889397 tDB= 1183.5229782 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step= 66 ---- time= 0.4013 ---- delta_t= 0.0062939 --*
| E(kin)+E(poten)= 1235.575 E(kin)= 522.196 temperature= 760.582 |
| E(poten)= 713.3792520 grad= 16.3524281 ANGL= 57.2873497 |
| BOND= 6.8687701 CDIH= 159.2655971 HBDA= 0.3420853 |
| IMPR= 226.1945282 VDW= 0.0000000 eefxpot= -1455.8638380 |
| hbond= 4.8476678 noe= 540.1396902 tDB= 1174.2974015 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 762.50
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step= 0 ---- time= 0 ---- delta_t= 0.0062939 --*
| E(kin)+E(poten)= 1260.369 E(kin)= 522.196 temperature= 760.582 |
| E(poten)= 738.1728787 grad= 16.4371178 ANGL= 57.4764770 |
| BOND= 6.8687701 CDIH= 159.2655971 HBDA= 0.3420853 |
| IMPR= 228.0757993 VDW= 0.0000000 eefxpot= -1467.9723297 |
| hbond= 4.8476678 noe= 545.4267347 tDB= 1203.8420771 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step= 65 ---- time= 0.40166 ---- delta_t= 0.0067982 --*
| E(kin)+E(poten)= 1260.524 E(kin)= 527.765 temperature= 768.692 |
| E(poten)= 732.7595674 grad= 15.5345746 ANGL= 56.3600644 |
| BOND= 2.4867280 CDIH= 128.7189092 HBDA= 1.3150056 |
| IMPR= 244.3227541 VDW= 0.0000000 eefxpot= -1480.7905485 |
| hbond= 5.5604115 noe= 580.1202950 tDB= 1194.6659481 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 750.00
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step= 0 ---- time= 0 ---- delta_t= 0.0067982 --*
| E(kin)+E(poten)= 1286.162 E(kin)= 527.765 temperature= 768.692 |
| E(poten)= 758.3974541 grad= 15.6268384 ANGL= 56.5461342 |
| BOND= 2.4867280 CDIH= 128.7189092 HBDA= 1.3150056 |
| IMPR= 246.3548051 VDW= 0.0000000 eefxpot= -1493.1063969 |
| hbond= 5.5604115 noe= 585.7989511 tDB= 1224.7229062 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step= 69 ---- time= 0.40002 ---- delta_t= 0.0055975 --*
| E(kin)+E(poten)= 1205.889 E(kin)= 499.616 temperature= 727.694 |
| E(poten)= 706.2727407 grad= 16.5622788 ANGL= 80.3579203 |
| BOND= 0.8145678 CDIH= 131.5442139 HBDA= 0.2156126 |
| IMPR= 262.1787644 VDW= 0.0000000 eefxpot= -1513.9956871 |
| hbond= 6.0996015 noe= 522.4506080 tDB= 1216.6071392 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 737.50
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step= 0 ---- time= 0 ---- delta_t= 0.0055975 --*
| E(kin)+E(poten)= 1231.466 E(kin)= 499.616 temperature= 727.694 |
| E(poten)= 731.8495387 grad= 16.6561964 ANGL= 80.6232203 |
| BOND= 0.8145678 CDIH= 131.5442139 HBDA= 0.2156126 |
| IMPR= 264.3593534 VDW= 0.0000000 eefxpot= -1526.5878674 |
| hbond= 6.0996015 noe= 527.5648114 tDB= 1247.2160251 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step= 67 ---- time= 0.40197 ---- delta_t= 0.0067101 --*
| E(kin)+E(poten)= 1231.321 E(kin)= 493.501 temperature= 718.787 |
| E(poten)= 737.8201077 grad= 16.6919904 ANGL= 69.4477032 |
| BOND= 1.7008295 CDIH= 157.6008949 HBDA= 1.1091037 |
| IMPR= 243.5261538 VDW= 0.0000000 eefxpot= -1474.4661881 |
| hbond= 3.8920940 noe= 490.0174835 tDB= 1244.9920331 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 725.00
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step= 0 ---- time= 0 ---- delta_t= 0.0067101 --*
| E(kin)+E(poten)= 1257.432 E(kin)= 493.501 temperature= 718.787 |
| E(poten)= 763.9315300 grad= 16.7835898 ANGL= 69.6769831 |
| BOND= 1.7008295 CDIH= 157.6008949 HBDA= 1.1091037 |
| IMPR= 245.5515713 VDW= 0.0000000 eefxpot= -1486.7293868 |
| hbond= 3.8920940 noe= 494.8140933 tDB= 1276.3153470 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step= 64 ---- time= 0.40404 ---- delta_t= 0.0062533 --*
| E(kin)+E(poten)= 1217.648 E(kin)= 499.237 temperature= 727.141 |
| E(poten)= 718.4113383 grad= 16.2700224 ANGL= 57.0086952 |
| BOND= 3.4534338 CDIH= 126.6076617 HBDA= 1.8709702 |
| IMPR= 272.6838715 VDW= 0.0000000 eefxpot= -1542.4692716 |
| hbond= 0.9401404 noe= 519.8165327 tDB= 1278.4993044 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 712.50
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step= 0 ---- time= 0 ---- delta_t= 0.0062533 --*
| E(kin)+E(poten)= 1244.530 E(kin)= 499.237 temperature= 727.141 |
| E(poten)= 745.2934376 grad= 16.3683898 ANGL= 57.1969058 |
| BOND= 3.4534338 CDIH= 126.6076617 HBDA= 1.8709702 |
| IMPR= 274.9518200 VDW= 0.0000000 eefxpot= -1555.2981967 |
| hbond= 0.9401404 noe= 524.9051405 tDB= 1310.6655619 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step= 71 ---- time= 0.40315 ---- delta_t= 0.00677 --*
| E(kin)+E(poten)= 1238.451 E(kin)= 481.437 temperature= 701.216 |
| E(poten)= 757.0139030 grad= 16.9340474 ANGL= 65.8934536 |
| BOND= 2.0402635 CDIH= 129.4299741 HBDA= 0.7817712 |
| IMPR= 282.8489070 VDW= 0.0000000 eefxpot= -1525.0512278 |
| hbond= 0.5070880 noe= 500.5687005 tDB= 1299.9949727 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 700.00
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step= 0 ---- time= 0 ---- delta_t= 0.00677 --*
| E(kin)+E(poten)= 1265.944 E(kin)= 481.437 temperature= 701.216 |
| E(poten)= 784.5070254 grad= 17.0387548 ANGL= 66.1109996 |
| BOND= 2.0402635 CDIH= 129.4299741 HBDA= 0.7817712 |
| IMPR= 285.2013541 VDW= 0.0000000 eefxpot= -1537.7350395 |
| hbond= 0.5070880 noe= 505.4687119 tDB= 1332.7019024 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step= 66 ---- time= 0.40444 ---- delta_t= 0.0058032 --*
| E(kin)+E(poten)= 1229.064 E(kin)= 473.635 temperature= 689.853 |
| E(poten)= 755.4288725 grad= 16.4293674 ANGL= 61.4392782 |
| BOND= 1.9693144 CDIH= 161.1587294 HBDA= 1.0545512 |
| IMPR= 237.9404363 VDW= 0.0000000 eefxpot= -1571.5240885 |
| hbond= 3.4988843 noe= 535.8187791 tDB= 1324.0729879 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 687.50
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step= 0 ---- time= 0 ---- delta_t= 0.0058032 --*
| E(kin)+E(poten)= 1256.733 E(kin)= 473.635 temperature= 689.853 |
| E(poten)= 783.0978144 grad= 16.5176440 ANGL= 61.6421121 |
| BOND= 1.9693144 CDIH= 161.1587294 HBDA= 1.0545512 |
| IMPR= 239.9194322 VDW= 0.0000000 eefxpot= -1584.5947529 |
| hbond= 3.4988843 noe= 541.0637796 tDB= 1357.3857641 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step= 71 ---- time= 0.40065 ---- delta_t= 0.0064141 --*
| E(kin)+E(poten)= 1241.401 E(kin)= 479.942 temperature= 699.038 |
| E(poten)= 761.4595969 grad= 15.0046134 ANGL= 41.5938693 |
| BOND= 2.0203022 CDIH= 138.5870378 HBDA= 1.0919246 |
| IMPR= 242.5012942 VDW= 0.0000000 eefxpot= -1582.0283772 |
| hbond= 1.1414949 noe= 540.6301228 tDB= 1375.9219282 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 675.00
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step= 0 ---- time= 0 ---- delta_t= 0.0064141 --*
| E(kin)+E(poten)= 1270.307 E(kin)= 479.942 temperature= 699.038 |
| E(poten)= 790.3651839 grad= 15.0971181 ANGL= 41.7311900 |
| BOND= 2.0203022 CDIH= 138.5870378 HBDA= 1.0919246 |
| IMPR= 244.5181750 VDW= 0.0000000 eefxpot= -1595.1860908 |
| hbond= 1.1414949 noe= 545.9219564 tDB= 1410.5391938 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step= 66 ---- time= 0.40254 ---- delta_t= 0.0059806 --*
| E(kin)+E(poten)= 1278.835 E(kin)= 457.493 temperature= 666.342 |
| E(poten)= 821.3411427 grad= 16.6459271 ANGL= 60.8160676 |
| BOND= 6.8036567 CDIH= 147.3667787 HBDA= 0.5254194 |
| IMPR= 260.3068081 VDW= 0.0000000 eefxpot= -1625.9118666 |
| hbond= 2.9613837 noe= 543.7481027 tDB= 1424.7247923 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 662.50
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step= 0 ---- time= 0 ---- delta_t= 0.0059806 --*
| E(kin)+E(poten)= 1308.845 E(kin)= 457.493 temperature= 666.342 |
| E(poten)= 851.3518353 grad= 16.7413836 ANGL= 61.0168530 |
| BOND= 6.8036567 CDIH= 147.3667787 HBDA= 0.5254194 |
| IMPR= 262.4718193 VDW= 0.0000000 eefxpot= -1639.4348217 |
| hbond= 2.9613837 noe= 549.0709011 tDB= 1460.5698450 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step= 70 ---- time= 0.40506 ---- delta_t= 0.0070945 --*
| E(kin)+E(poten)= 1320.487 E(kin)= 451.561 temperature= 657.701 |
| E(poten)= 868.9265912 grad= 16.0432512 ANGL= 63.7281832 |
| BOND= 3.2151030 CDIH= 172.7822084 HBDA= 0.3973890 |
| IMPR= 219.9983641 VDW= 0.0000000 eefxpot= -1609.7399817 |
| hbond= 0.8119440 noe= 544.6486116 tDB= 1473.0847696 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 650.00
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step= 0 ---- time= 0 ---- delta_t= 0.0070945 --*
| E(kin)+E(poten)= 1351.533 E(kin)= 451.561 temperature= 657.701 |
| E(poten)= 899.9718506 grad= 16.1274256 ANGL= 63.9385768 |
| BOND= 3.2151030 CDIH= 172.7822084 HBDA= 0.3973890 |
| IMPR= 221.8281011 VDW= 0.0000000 eefxpot= -1623.1282670 |
| hbond= 0.8119440 noe= 549.9801572 tDB= 1510.1466380 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step= 66 ---- time= 0.40552 ---- delta_t= 0.0056578 --*
| E(kin)+E(poten)= 1316.227 E(kin)= 436.923 temperature= 636.381 |
| E(poten)= 879.3040505 grad= 16.5375939 ANGL= 75.5432934 |
| BOND= 1.1989486 CDIH= 129.2595910 HBDA= 1.0328388 |
| IMPR= 263.1679929 VDW= 0.0000000 eefxpot= -1641.1574180 |
| hbond= 3.8699998 noe= 543.0720547 tDB= 1503.3167493 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 637.50
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step= 0 ---- time= 0 ---- delta_t= 0.0056578 --*
| E(kin)+E(poten)= 1348.154 E(kin)= 436.923 temperature= 636.381 |
| E(poten)= 911.2310356 grad= 16.6385131 ANGL= 75.7926925 |
| BOND= 1.1989486 CDIH= 129.2595910 HBDA= 1.0328388 |
| IMPR= 265.3567577 VDW= 0.0000000 eefxpot= -1654.8069033 |
| hbond= 3.8699998 noe= 548.3878967 tDB= 1541.1392138 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step= 71 ---- time= 0.40091 ---- delta_t= 0.0054514 --*
| E(kin)+E(poten)= 1300.115 E(kin)= 452.474 temperature= 659.032 |
| E(poten)= 847.6409124 grad= 16.2147265 ANGL= 33.2931331 |
| BOND= 6.5482353 CDIH= 134.7107220 HBDA= 2.4085063 |
| IMPR= 298.5473980 VDW= 0.0000000 eefxpot= -1677.6090406 |
| hbond= 9.5539256 noe= 500.5504728 tDB= 1539.6375598 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 625.00
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step= 0 ---- time= 0 ---- delta_t= 0.0054514 --*
| E(kin)+E(poten)= 1332.391 E(kin)= 452.474 temperature= 659.032 |
| E(poten)= 879.9168149 grad= 16.3170599 ANGL= 33.4030495 |
| BOND= 6.5482353 CDIH= 134.7107220 HBDA= 2.4085063 |
| IMPR= 301.0304502 VDW= 0.0000000 eefxpot= -1691.5619030 |
| hbond= 9.5539256 noe= 505.4501978 tDB= 1578.3736313 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step= 71 ---- time= 0.40496 ---- delta_t= 0.0054336 --*
| E(kin)+E(poten)= 1332.074 E(kin)= 421.732 temperature= 614.256 |
| E(poten)= 910.3418533 grad= 16.9644529 ANGL= 65.4327462 |
| BOND= 3.6467630 CDIH= 162.5171718 HBDA= 0.1242028 |
| IMPR= 237.9642537 VDW= 0.0000000 eefxpot= -1665.9339249 |
| hbond= 0.5921061 noe= 523.6870100 tDB= 1582.3115247 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 612.50
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step= 0 ---- time= 0 ---- delta_t= 0.0054336 --*
| E(kin)+E(poten)= 1365.350 E(kin)= 421.732 temperature= 614.256 |
| E(poten)= 943.6177248 grad= 17.0603797 ANGL= 65.6487649 |
| BOND= 3.6467630 CDIH= 162.5171718 HBDA= 0.1242028 |
| IMPR= 239.9434296 VDW= 0.0000000 eefxpot= -1679.7896880 |
| hbond= 0.5921061 noe= 528.8133922 tDB= 1622.1215824 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step= 73 ---- time= 0.40641 ---- delta_t= 0.0065823 --*
| E(kin)+E(poten)= 1348.967 E(kin)= 417.824 temperature= 608.563 |
| E(poten)= 931.1431115 grad= 16.6367433 ANGL= 61.7048982 |
| BOND= 4.3923407 CDIH= 146.5123965 HBDA= 0.8489925 |
| IMPR= 260.6428765 VDW= 0.0000000 eefxpot= -1721.2478938 |
| hbond= 0.6409408 noe= 568.1096698 tDB= 1609.5388903 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 600.00
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step= 0 ---- time= 0 ---- delta_t= 0.0065823 --*
| E(kin)+E(poten)= 1383.079 E(kin)= 417.824 temperature= 608.563 |
| E(poten)= 965.2550118 grad= 16.7340193 ANGL= 61.9086167 |
| BOND= 4.3923407 CDIH= 146.5123965 HBDA= 0.8489925 |
| IMPR= 262.8106416 VDW= 0.0000000 eefxpot= -1735.5635015 |
| hbond= 0.6409408 noe= 573.6708739 tDB= 1650.0337105 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step= 67 ---- time= 0.40249 ---- delta_t= 0.0062919 --*
| E(kin)+E(poten)= 1343.349 E(kin)= 416.672 temperature= 606.885 |
| E(poten)= 926.6769035 grad= 15.4029554 ANGL= 46.6227655 |
| BOND= 1.3911361 CDIH= 139.0195379 HBDA= 0.7589136 |
| IMPR= 239.6375388 VDW= 0.0000000 eefxpot= -1706.9044660 |
| hbond= 1.0028052 noe= 573.8213004 tDB= 1631.3273718 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 587.50
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step= 0 ---- time= 0 ---- delta_t= 0.0062919 --*
| E(kin)+E(poten)= 1377.959 E(kin)= 416.672 temperature= 606.885 |
| E(poten)= 961.2872506 grad= 15.5012356 ANGL= 46.7766886 |
| BOND= 1.3911361 CDIH= 139.0195379 HBDA= 0.7589136 |
| IMPR= 241.6306493 VDW= 0.0000000 eefxpot= -1721.1011116 |
| hbond= 1.0028052 noe= 579.4381552 tDB= 1672.3704762 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step= 70 ---- time= 0.40111 ---- delta_t= 0.0065438 --*
| E(kin)+E(poten)= 1358.042 E(kin)= 396.572 temperature= 577.610 |
| E(poten)= 961.4700015 grad= 16.6111368 ANGL= 61.0809583 |
| BOND= 3.2290920 CDIH= 156.6997418 HBDA= 2.0597423 |
| IMPR= 236.0118827 VDW= 0.0000000 eefxpot= -1680.4628163 |
| hbond= 4.0654478 noe= 516.3101028 tDB= 1662.4758502 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 575.00
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step= 0 ---- time= 0 ---- delta_t= 0.0065438 --*
| E(kin)+E(poten)= 1393.111 E(kin)= 396.572 temperature= 577.610 |
| E(poten)= 996.5390858 grad= 16.7050399 ANGL= 61.2826168 |
| BOND= 3.2290920 CDIH= 156.6997418 HBDA= 2.0597423 |
| IMPR= 237.9747834 VDW= 0.0000000 eefxpot= -1694.4391536 |
| hbond= 4.0654478 noe= 521.3641068 tDB= 1704.3027085 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step= 69 ---- time= 0.4003 ---- delta_t= 0.0056167 --*
| E(kin)+E(poten)= 1410.710 E(kin)= 383.188 temperature= 558.115 |
| E(poten)= 1027.5217741 grad= 16.0804824 ANGL= 59.6880802 |
| BOND= 1.1335572 CDIH= 135.6365255 HBDA= 0.4470676 |
| IMPR= 237.9282970 VDW= 0.0000000 eefxpot= -1676.0395837 |
| hbond= 6.1468008 noe= 548.0817743 tDB= 1714.4992553 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 562.50
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step= 0 ---- time= 0 ---- delta_t= 0.0056167 --*
| E(kin)+E(poten)= 1447.446 E(kin)= 383.188 temperature= 558.115 |
| E(poten)= 1064.2586380 grad= 16.1817936 ANGL= 59.8851334 |
| BOND= 1.1335572 CDIH= 135.6365255 HBDA= 0.4470676 |
| IMPR= 239.9071880 VDW= 0.0000000 eefxpot= -1689.9794963 |
| hbond= 6.1468008 noe= 553.4469395 tDB= 1757.6349224 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step= 72 ---- time= 0.40049 ---- delta_t= 0.0059529 --*
| E(kin)+E(poten)= 1430.928 E(kin)= 395.784 temperature= 576.461 |
| E(poten)= 1035.1440038 grad= 16.1831505 ANGL= 48.7144757 |
| BOND= 1.0554675 CDIH= 158.4997580 HBDA= 0.6896380 |
| IMPR= 242.3705819 VDW= 0.0000000 eefxpot= -1774.0220801 |
| hbond= 3.8530970 noe= 590.1179631 tDB= 1763.8651028 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 550.00
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step= 0 ---- time= 0 ---- delta_t= 0.0059529 --*
| E(kin)+E(poten)= 1468.504 E(kin)= 395.784 temperature= 576.461 |
| E(poten)= 1072.7200898 grad= 16.2794373 ANGL= 48.8753048 |
| BOND= 1.0554675 CDIH= 158.4997580 HBDA= 0.6896380 |
| IMPR= 244.3864035 VDW= 0.0000000 eefxpot= -1788.7768078 |
| hbond= 3.8530970 noe= 595.8945412 tDB= 1808.2426876 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step= 69 ---- time= 0.40027 ---- delta_t= 0.0059092 --*
| E(kin)+E(poten)= 1420.227 E(kin)= 383.354 temperature= 558.358 |
| E(poten)= 1036.8730961 grad= 16.6401331 ANGL= 52.4534977 |
| BOND= 4.3468689 CDIH= 139.6573718 HBDA= 0.0243270 |
| IMPR= 268.6245876 VDW= 0.0000000 eefxpot= -1765.9484586 |
| hbond= 1.8887433 noe= 529.1416582 tDB= 1806.6845002 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 537.50
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step= 0 ---- time= 0 ---- delta_t= 0.0059092 --*
| E(kin)+E(poten)= 1458.582 E(kin)= 383.354 temperature= 558.358 |
| E(poten)= 1075.2275007 grad= 16.7459641 ANGL= 52.6266675 |
| BOND= 4.3468689 CDIH= 139.6573718 HBDA= 0.0243270 |
| IMPR= 270.8587486 VDW= 0.0000000 eefxpot= -1780.6359192 |
| hbond= 1.8887433 noe= 534.3213240 tDB= 1852.1393688 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step= 69 ---- time= 0.40476 ---- delta_t= 0.0065367 --*
| E(kin)+E(poten)= 1418.513 E(kin)= 358.025 temperature= 521.466 |
| E(poten)= 1060.4880463 grad= 17.6337146 ANGL= 63.7337233 |
| BOND= 6.7071499 CDIH= 170.3353480 HBDA= 0.5325013 |
| IMPR= 265.9799933 VDW= 0.0000000 eefxpot= -1830.8986215 |
| hbond= 5.9512030 noe= 547.6700765 tDB= 1830.4766726 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 525.00
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step= 0 ---- time= 0 ---- delta_t= 0.0065367 --*
| E(kin)+E(poten)= 1457.123 E(kin)= 358.025 temperature= 521.466 |
| E(poten)= 1099.0975076 grad= 17.7333416 ANGL= 63.9441417 |
| BOND= 6.7071499 CDIH= 170.3353480 HBDA= 0.5325013 |
| IMPR= 268.1921780 VDW= 0.0000000 eefxpot= -1846.1264056 |
| hbond= 5.9512030 noe= 553.0311296 tDB= 1876.5302617 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step= 65 ---- time= 0.405 ---- delta_t= 0.0063077 --*
| E(kin)+E(poten)= 1419.029 E(kin)= 364.574 temperature= 531.004 |
| E(poten)= 1054.4552879 grad= 16.3351210 ANGL= 46.9133753 |
| BOND= 8.9383926 CDIH= 154.4356342 HBDA= 0.3831195 |
| IMPR= 246.1692360 VDW= 0.0000000 eefxpot= -1858.8131030 |
| hbond= 4.4637669 noe= 578.8418413 tDB= 1873.1230251 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 512.50
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step= 0 ---- time= 0 ---- delta_t= 0.0063077 --*
| E(kin)+E(poten)= 1458.564 E(kin)= 364.574 temperature= 531.004 |
| E(poten)= 1093.9903356 grad= 16.4322814 ANGL= 47.0682544 |
| BOND= 8.9383926 CDIH= 154.4356342 HBDA= 0.3831195 |
| IMPR= 248.2166331 VDW= 0.0000000 eefxpot= -1874.2729087 |
| hbond= 4.4637669 noe= 584.5077988 tDB= 1920.2496449 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step= 66 ---- time= 0.40584 ---- delta_t= 0.0068007 --*
| E(kin)+E(poten)= 1486.407 E(kin)= 345.609 temperature= 503.382 |
| E(poten)= 1140.7978004 grad= 17.1626630 ANGL= 67.8184497 |
| BOND= 2.9254589 CDIH= 131.7558619 HBDA= 0.3028735 |
| IMPR= 269.0730462 VDW= 0.0000000 eefxpot= -1789.0226580 |
| hbond= 1.9998543 noe= 533.7861193 tDB= 1922.1587945 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 500.00
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step= 0 ---- time= 0 ---- delta_t= 0.0068007 --*
| E(kin)+E(poten)= 1527.574 E(kin)= 345.609 temperature= 503.382 |
| E(poten)= 1181.9655831 grad= 17.2719642 ANGL= 68.0423481 |
| BOND= 2.9254589 CDIH= 131.7558619 HBDA= 0.3028735 |
| IMPR= 271.3109480 VDW= 0.0000000 eefxpot= -1803.9021006 |
| hbond= 1.9998543 noe= 539.0113945 tDB= 1970.5189445 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step= 70 ---- time= 0.40131 ---- delta_t= 0.0056725 --*
| E(kin)+E(poten)= 1474.992 E(kin)= 351.417 temperature= 511.841 |
| E(poten)= 1123.5748395 grad= 15.5689477 ANGL= 44.3351812 |
| BOND= 2.0129112 CDIH= 159.9584148 HBDA= 1.8747215 |
| IMPR= 221.9175355 VDW= 0.0000000 eefxpot= -1875.1819085 |
| hbond= 1.5641476 noe= 602.1312382 tDB= 1964.9625980 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 487.50
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step= 0 ---- time= 0 ---- delta_t= 0.0056725 --*
| E(kin)+E(poten)= 1516.719 E(kin)= 351.417 temperature= 511.841 |
| E(poten)= 1165.3021384 grad= 15.6648415 ANGL= 44.4815518 |
| BOND= 2.0129112 CDIH= 159.9584148 HBDA= 1.8747215 |
| IMPR= 223.7632476 VDW= 0.0000000 eefxpot= -1890.7779989 |
| hbond= 1.5641476 noe= 608.0253709 tDB= 2014.3997718 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step= 69 ---- time= 0.40383 ---- delta_t= 0.0063909 --*
| E(kin)+E(poten)= 1509.459 E(kin)= 344.043 temperature= 501.101 |
| E(poten)= 1165.4160803 grad= 15.9043067 ANGL= 44.3199311 |
| BOND= 3.1851301 CDIH= 145.8417630 HBDA= 0.4616979 |
| IMPR= 238.9328515 VDW= 0.0000000 eefxpot= -1881.5211745 |
| hbond= 5.0582515 noe= 613.3811851 tDB= 1995.7564447 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 475.00
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step= 0 ---- time= 0 ---- delta_t= 0.0063909 --*
| E(kin)+E(poten)= 1552.160 E(kin)= 344.043 temperature= 501.101 |
| E(poten)= 1208.1169475 grad= 16.0053085 ANGL= 44.4662505 |
| BOND= 3.1851301 CDIH= 145.8417630 HBDA= 0.4616979 |
| IMPR= 240.9200507 VDW= 0.0000000 eefxpot= -1897.1697447 |
| hbond= 5.0582515 noe= 619.3852867 tDB= 2045.9682618 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step= 67 ---- time= 0.4033 ---- delta_t= 0.0063729 --*
| E(kin)+E(poten)= 1511.767 E(kin)= 321.901 temperature= 468.850 |
| E(poten)= 1189.8660290 grad= 16.7668251 ANGL= 57.3554362 |
| BOND= 3.3876866 CDIH= 154.8302914 HBDA= 0.5869724 |
| IMPR= 229.9652359 VDW= 0.0000000 eefxpot= -1897.7636396 |
| hbond= 2.5078411 noe= 590.7338115 tDB= 2048.2623935 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 462.50
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step= 0 ---- time= 0 ---- delta_t= 0.0063729 --*
| E(kin)+E(poten)= 1555.400 E(kin)= 321.901 temperature= 468.850 |
| E(poten)= 1233.4997219 grad= 16.8658588 ANGL= 57.5447949 |
| BOND= 3.3876866 CDIH= 154.8302914 HBDA= 0.5869724 |
| IMPR= 231.8778783 VDW= 0.0000000 eefxpot= -1913.5475178 |
| hbond= 2.5078411 noe= 596.5163798 tDB= 2099.7953953 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step= 72 ---- time= 0.40251 ---- delta_t= 0.0058883 --*
| E(kin)+E(poten)= 1543.614 E(kin)= 315.034 temperature= 458.849 |
| E(poten)= 1228.5800136 grad= 16.7501491 ANGL= 46.4898847 |
| BOND= 7.6025829 CDIH= 156.0655658 HBDA= 3.2784638 |
| IMPR= 258.3443709 VDW= 0.0000000 eefxpot= -1943.0563573 |
| hbond= 3.7900147 noe= 597.5473275 tDB= 2098.5181604 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 450.00
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step= 0 ---- time= 0 ---- delta_t= 0.0058883 --*
| E(kin)+E(poten)= 1588.402 E(kin)= 315.034 temperature= 458.849 |
| E(poten)= 1273.3681894 grad= 16.8562002 ANGL= 46.6433667 |
| BOND= 7.6025829 CDIH= 156.0655658 HBDA= 3.2784638 |
| IMPR= 260.4930664 VDW= 0.0000000 eefxpot= -1959.2170978 |
| hbond= 3.7900147 noe= 603.3967510 tDB= 2151.3154760 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step= 70 ---- time= 0.40609 ---- delta_t= 0.0061085 --*
| E(kin)+E(poten)= 1574.381 E(kin)= 311.892 temperature= 454.272 |
| E(poten)= 1262.4895813 grad= 17.0491611 ANGL= 56.8699654 |
| BOND= 3.7980377 CDIH= 158.7117714 HBDA= 0.6664218 |
| IMPR= 252.6164094 VDW= 0.0000000 eefxpot= -1930.6609567 |
| hbond= 3.0612047 noe= 565.0096067 tDB= 2152.4171210 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 437.50
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step= 0 ---- time= 0 ---- delta_t= 0.0061085 --*
| E(kin)+E(poten)= 1620.297 E(kin)= 311.892 temperature= 454.272 |
| E(poten)= 1308.4049339 grad= 17.1550831 ANGL= 57.0577218 |
| BOND= 3.7980377 CDIH= 158.7117714 HBDA= 0.6664218 |
| IMPR= 254.7174420 VDW= 0.0000000 eefxpot= -1946.7184313 |
| hbond= 3.0612047 noe= 570.5404052 tDB= 2206.5703607 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step= 68 ---- time= 0.4055 ---- delta_t= 0.0063506 --*
| E(kin)+E(poten)= 1582.859 E(kin)= 292.270 temperature= 425.693 |
| E(poten)= 1290.5895326 grad= 17.5369386 ANGL= 61.8694734 |
| BOND= 1.2463329 CDIH= 148.6805534 HBDA= 1.2132466 |
| IMPR= 281.0403357 VDW= 0.0000000 eefxpot= -1972.0579523 |
| hbond= 3.9411923 noe= 560.1243131 tDB= 2204.5320375 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 425.00
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step= 0 ---- time= 0 ---- delta_t= 0.0063506 --*
| E(kin)+E(poten)= 1629.947 E(kin)= 292.270 temperature= 425.693 |
| E(poten)= 1337.6771969 grad= 17.6501568 ANGL= 62.0737326 |
| BOND= 1.2463329 CDIH= 148.6805534 HBDA= 1.2132466 |
| IMPR= 283.3777369 VDW= 0.0000000 eefxpot= -1988.4594795 |
| hbond= 3.9411923 noe= 565.6071826 tDB= 2259.9966991 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step= 67 ---- time= 0.40338 ---- delta_t= 0.006192 --*
| E(kin)+E(poten)= 1606.132 E(kin)= 296.174 temperature= 431.380 |
| E(poten)= 1309.9581559 grad= 16.7394963 ANGL= 52.2650330 |
| BOND= 4.1731086 CDIH= 162.2860694 HBDA= 0.8739901 |
| IMPR= 233.0447113 VDW= 0.0000000 eefxpot= -1940.4021055 |
| hbond= 1.6741366 noe= 552.5533276 tDB= 2243.4898850 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 412.50
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step= 0 ---- time= 0 ---- delta_t= 0.006192 --*
| E(kin)+E(poten)= 1653.958 E(kin)= 296.174 temperature= 431.380 |
| E(poten)= 1357.7838009 grad= 16.8455294 ANGL= 52.4375849 |
| BOND= 4.1731086 CDIH= 162.2860694 HBDA= 0.8739901 |
| IMPR= 234.9829869 VDW= 0.0000000 eefxpot= -1956.5407851 |
| hbond= 1.6741366 noe= 557.9622306 tDB= 2299.9344790 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step= 71 ---- time= 0.40205 ---- delta_t= 0.0061013 --*
| E(kin)+E(poten)= 1607.327 E(kin)= 288.112 temperature= 419.636 |
| E(poten)= 1319.2155461 grad= 16.2165851 ANGL= 46.1657336 |
| BOND= 6.3794472 CDIH= 171.4168175 HBDA= 1.6620397 |
| IMPR= 224.4309018 VDW= 0.0000000 eefxpot= -2046.8121581 |
| hbond= 3.3074429 noe= 625.2256775 tDB= 2287.4396440 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 400.00
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step= 0 ---- time= 0 ---- delta_t= 0.0061013 --*
| E(kin)+E(poten)= 1655.994 E(kin)= 288.112 temperature= 419.636 |
| E(poten)= 1367.8819791 grad= 16.3144564 ANGL= 46.3181433 |
| BOND= 6.3794472 CDIH= 171.4168175 HBDA= 1.6620397 |
| IMPR= 226.2974856 VDW= 0.0000000 eefxpot= -2063.8354212 |
| hbond= 3.3074429 noe= 631.3458289 tDB= 2344.9901952 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step= 70 ---- time= 0.40509 ---- delta_t= 0.0062292 --*
| E(kin)+E(poten)= 1670.029 E(kin)= 270.243 temperature= 393.611 |
| E(poten)= 1399.7852397 grad= 17.4940554 ANGL= 57.1988478 |
| BOND= 5.2550793 CDIH= 148.8778142 HBDA= 0.8876014 |
| IMPR= 261.8352319 VDW= 0.0000000 eefxpot= -1993.9979825 |
| hbond= 0.1720015 noe= 580.2897527 tDB= 2339.2668933 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 387.50
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step= 0 ---- time= 0 ---- delta_t= 0.0062292 --*
| E(kin)+E(poten)= 1720.345 E(kin)= 270.243 temperature= 393.611 |
| E(poten)= 1450.1019401 grad= 17.6087069 ANGL= 57.3876918 |
| BOND= 5.2550793 CDIH= 148.8778142 HBDA= 0.8876014 |
| IMPR= 264.0129370 VDW= 0.0000000 eefxpot= -2010.5822271 |
| hbond= 0.1720015 noe= 585.9699016 tDB= 2398.1211403 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step= 68 ---- time= 0.40043 ---- delta_t= 0.00619 --*
| E(kin)+E(poten)= 1674.251 E(kin)= 270.161 temperature= 393.491 |
| E(poten)= 1404.0907104 grad= 16.7012403 ANGL= 52.8117658 |
| BOND= 3.7453296 CDIH= 152.0913482 HBDA= 0.9829293 |
| IMPR= 229.9980635 VDW= 0.0000000 eefxpot= -2023.1898025 |
| hbond= 0.4454165 noe= 601.0951366 tDB= 2386.1105234 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 375.00
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step= 0 ---- time= 0 ---- delta_t= 0.00619 --*
| E(kin)+E(poten)= 1725.429 E(kin)= 270.161 temperature= 393.491 |
| E(poten)= 1455.2679637 grad= 16.8060975 ANGL= 52.9861214 |
| BOND= 3.7453296 CDIH= 152.0913482 HBDA= 0.9829293 |
| IMPR= 231.9109896 VDW= 0.0000000 eefxpot= -2040.0169548 |
| hbond= 0.4454165 noe= 606.9793098 tDB= 2446.1434740 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step= 68 ---- time= 0.40133 ---- delta_t= 0.005834 --*
| E(kin)+E(poten)= 1692.929 E(kin)= 263.722 temperature= 384.113 |
| E(poten)= 1429.2064635 grad= 16.4519421 ANGL= 43.6111202 |
| BOND= 2.5180124 CDIH= 150.9552924 HBDA= 1.1973174 |
| IMPR= 238.3492720 VDW= 0.0000000 eefxpot= -2018.5675156 |
| hbond= 3.4002223 noe= 584.3314001 tDB= 2423.4113424 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 362.50
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step= 0 ---- time= 0 ---- delta_t= 0.005834 --*
| E(kin)+E(poten)= 1744.957 E(kin)= 263.722 temperature= 384.113 |
| E(poten)= 1481.2345414 grad= 16.5633277 ANGL= 43.7550952 |
| BOND= 2.5180124 CDIH= 150.9552924 HBDA= 1.1973174 |
| IMPR= 240.3316249 VDW= 0.0000000 eefxpot= -2035.3559587 |
| hbond= 3.4002223 noe= 590.0512847 tDB= 2484.3816508 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step= 71 ---- time= 0.40445 ---- delta_t= 0.006084 --*
| E(kin)+E(poten)= 1718.159 E(kin)= 250.927 temperature= 365.477 |
| E(poten)= 1467.2313807 grad= 16.1725305 ANGL= 41.7955850 |
| BOND= 3.7968972 CDIH= 160.8720400 HBDA= 0.1764826 |
| IMPR= 233.5547250 VDW= 0.0000000 eefxpot= -2078.2635111 |
| hbond= 2.0284677 noe= 624.0165922 tDB= 2479.2541022 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 350.00
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step= 0 ---- time= 0 ---- delta_t= 0.006084 --*
| E(kin)+E(poten)= 1771.440 E(kin)= 250.927 temperature= 365.477 |
| E(poten)= 1520.5128254 grad= 16.2782744 ANGL= 41.9335738 |
| BOND= 3.7968972 CDIH= 160.8720400 HBDA= 0.1764826 |
| IMPR= 235.4972441 VDW= 0.0000000 eefxpot= -2095.5488236 |
| hbond= 2.0284677 noe= 630.1249899 tDB= 2541.6319539 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step= 70 ---- time= 0.40238 ---- delta_t= 0.0060756 --*
| E(kin)+E(poten)= 1763.070 E(kin)= 237.793 temperature= 346.347 |
| E(poten)= 1525.2774067 grad= 16.9099866 ANGL= 51.8269453 |
| BOND= 2.1502113 CDIH= 169.5228729 HBDA= 0.7908189 |
| IMPR= 229.9004648 VDW= 0.0000000 eefxpot= -2103.2160453 |
| hbond= 3.6150525 noe= 628.8898851 tDB= 2541.7972012 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 337.50
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step= 0 ---- time= 0 ---- delta_t= 0.0060756 --*
| E(kin)+E(poten)= 1817.765 E(kin)= 237.793 temperature= 346.347 |
| E(poten)= 1579.9725241 grad= 17.0178642 ANGL= 51.9980487 |
| BOND= 2.1502113 CDIH= 169.5228729 HBDA= 0.7908189 |
| IMPR= 231.8125583 VDW= 0.0000000 eefxpot= -2120.7085968 |
| hbond= 3.6150525 noe= 635.0459913 tDB= 2605.7455670 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step= 71 ---- time= 0.40533 ---- delta_t= 0.0060506 --*
| E(kin)+E(poten)= 1794.235 E(kin)= 229.959 temperature= 334.936 |
| E(poten)= 1564.2759877 grad= 16.9826049 ANGL= 51.2986094 |
| BOND= 7.4971236 CDIH= 165.7446314 HBDA= 1.3347789 |
| IMPR= 221.9582486 VDW= 0.0000000 eefxpot= -2130.8393985 |
| hbond= 2.7602191 noe= 647.5312240 tDB= 2596.9905511 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 325.00
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step= 0 ---- time= 0 ---- delta_t= 0.0060506 --*
| E(kin)+E(poten)= 1850.207 E(kin)= 229.959 temperature= 334.936 |
| E(poten)= 1620.2481837 grad= 17.0874876 ANGL= 51.4679683 |
| BOND= 7.4971236 CDIH= 165.7446314 HBDA= 1.3347789 |
| IMPR= 223.8042940 VDW= 0.0000000 eefxpot= -2148.5617691 |
| hbond= 2.7602191 noe= 653.8697670 tDB= 2662.3311704 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step= 70 ---- time= 0.40481 ---- delta_t= 0.0063006 --*
| E(kin)+E(poten)= 1826.926 E(kin)= 217.575 temperature= 316.900 |
| E(poten)= 1609.3501070 grad= 17.4723010 ANGL= 54.5362903 |
| BOND= 5.7038062 CDIH= 161.2966899 HBDA= 0.6791203 |
| IMPR= 250.1788672 VDW= 0.0000000 eefxpot= -2146.3203726 |
| hbond= 3.4351636 noe= 610.0271502 tDB= 2669.8133918 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 312.50
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step= 0 ---- time= 0 ---- delta_t= 0.0063006 --*
| E(kin)+E(poten)= 1884.476 E(kin)= 217.575 temperature= 316.900 |
| E(poten)= 1666.9010241 grad= 17.5834614 ANGL= 54.7163418 |
| BOND= 5.7038062 CDIH= 161.2966899 HBDA= 0.6791203 |
| IMPR= 252.2596150 VDW= 0.0000000 eefxpot= -2164.1714056 |
| hbond= 3.4351636 noe= 615.9984897 tDB= 2736.9832032 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step= 70 ---- time= 0.40313 ---- delta_t= 0.0061849 --*
| E(kin)+E(poten)= 1879.416 E(kin)= 210.861 temperature= 307.121 |
| E(poten)= 1668.5546813 grad= 17.7885055 ANGL= 55.1187369 |
| BOND= 4.7979413 CDIH= 162.4489713 HBDA= 1.0033198 |
| IMPR= 264.4471108 VDW= 0.0000000 eefxpot= -2165.1117573 |
| hbond= 3.6524848 noe= 623.6810148 tDB= 2718.5168589 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 300.00
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step= 0 ---- time= 0 ---- delta_t= 0.0061849 --*
| E(kin)+E(poten)= 1938.292 E(kin)= 210.861 temperature= 307.121 |
| E(poten)= 1727.4306801 grad= 17.9092407 ANGL= 55.3007072 |
| BOND= 4.7979413 CDIH= 162.4489713 HBDA= 1.0033198 |
| IMPR= 266.6465271 VDW= 0.0000000 eefxpot= -2183.1190710 |
| hbond= 3.6524848 noe= 629.7861301 tDB= 2786.9136695 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step= 68 ---- time= 0.403 ---- delta_t= 0.0059808 --*
| E(kin)+E(poten)= 1911.645 E(kin)= 200.067 temperature= 291.399 |
| E(poten)= 1711.5777287 grad= 16.9305196 ANGL= 49.5421662 |
| BOND= 0.8131552 CDIH= 169.8652415 HBDA= 0.3684910 |
| IMPR= 228.2651726 VDW= 0.0000000 eefxpot= -2144.4479635 |
| hbond= 3.0233050 noe= 615.2730160 tDB= 2788.8751448 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 287.50
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step= 0 ---- time= 0 ---- delta_t= 0.0059808 --*
| E(kin)+E(poten)= 1972.059 E(kin)= 200.067 temperature= 291.399 |
| E(poten)= 1771.9917496 grad= 17.0412869 ANGL= 49.7057257 |
| BOND= 0.8131552 CDIH= 169.8652415 HBDA= 0.3684910 |
| IMPR= 230.1636693 VDW= 0.0000000 eefxpot= -2162.2834809 |
| hbond= 3.0233050 noe= 621.2956326 tDB= 2859.0400102 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step= 73 ---- time= 0.40292 ---- delta_t= 0.0058198 --*
| E(kin)+E(poten)= 1943.247 E(kin)= 204.107 temperature= 297.283 |
| E(poten)= 1739.1397442 grad= 16.7174706 ANGL= 48.3884322 |
| BOND= 1.9163794 CDIH= 156.4254140 HBDA= 1.7334135 |
| IMPR= 229.6722422 VDW= 0.0000000 eefxpot= -2210.0809922 |
| hbond= 5.1743054 noe= 653.2777020 tDB= 2852.6328477 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 275.00
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step= 0 ---- time= 0 ---- delta_t= 0.0058198 --*
| E(kin)+E(poten)= 2005.102 E(kin)= 204.107 temperature= 297.283 |
| E(poten)= 1800.9948388 grad= 16.8316159 ANGL= 48.5481860 |
| BOND= 1.9163794 CDIH= 156.4254140 HBDA= 1.7334135 |
| IMPR= 231.5824551 VDW= 0.0000000 eefxpot= -2228.4625138 |
| hbond= 5.1743054 noe= 659.6725963 tDB= 2924.4046030 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step= 71 ---- time= 0.40294 ---- delta_t= 0.0058734 --*
| E(kin)+E(poten)= 1995.430 E(kin)= 190.834 temperature= 277.952 |
| E(poten)= 1804.5953796 grad= 16.8572941 ANGL= 46.9417083 |
| BOND= 1.9167463 CDIH= 171.2975337 HBDA= 1.7623452 |
| IMPR= 240.6195777 VDW= 0.0000000 eefxpot= -2245.4105834 |
| hbond= 2.2648012 noe= 664.8869125 tDB= 2920.3163382 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 262.50
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step= 0 ---- time= 0 ---- delta_t= 0.0058734 --*
| E(kin)+E(poten)= 2058.891 E(kin)= 190.834 temperature= 277.952 |
| E(poten)= 1868.0562714 grad= 16.9708207 ANGL= 47.0966822 |
| BOND= 1.9167463 CDIH= 171.2975337 HBDA= 1.7623452 |
| IMPR= 242.6208322 VDW= 0.0000000 eefxpot= -2264.0858639 |
| hbond= 2.2648012 noe= 671.3953710 tDB= 2993.7878236 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step= 71 ---- time= 0.40563 ---- delta_t= 0.0057755 --*
| E(kin)+E(poten)= 2037.887 E(kin)= 181.994 temperature= 265.075 |
| E(poten)= 1855.8933311 grad= 17.3094918 ANGL= 46.6362407 |
| BOND= 3.3118072 CDIH= 158.2797649 HBDA= 0.9998522 |
| IMPR= 251.2505059 VDW= 0.0000000 eefxpot= -2223.6618061 |
| hbond= 3.0109588 noe= 633.7076548 tDB= 2982.3583528 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 250.00
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step= 0 ---- time= 0 ---- delta_t= 0.0057755 --*
| E(kin)+E(poten)= 2102.874 E(kin)= 181.994 temperature= 265.075 |
| E(poten)= 1920.8801054 grad= 17.4287982 ANGL= 46.7902059 |
| BOND= 3.3118072 CDIH= 158.2797649 HBDA= 0.9998522 |
| IMPR= 253.3401747 VDW= 0.0000000 eefxpot= -2242.1561639 |
| hbond= 3.0109588 noe= 639.9107587 tDB= 3057.3927470 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step= 70 ---- time= 0.40269 ---- delta_t= 0.0055671 --*
| E(kin)+E(poten)= 2083.068 E(kin)= 165.146 temperature= 240.536 |
| E(poten)= 1917.9216051 grad= 17.5776721 ANGL= 50.4767909 |
| BOND= 2.7687760 CDIH= 160.8452898 HBDA= 0.7596077 |
| IMPR= 241.9382642 VDW= 0.0000000 eefxpot= -2249.6993018 |
| hbond= 2.5572935 noe= 640.9498768 tDB= 3067.3250079 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 237.50
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step= 0 ---- time= 0 ---- delta_t= 0.0055671 --*
| E(kin)+E(poten)= 2149.983 E(kin)= 165.146 temperature= 240.536 |
| E(poten)= 1984.8369580 grad= 17.6968682 ANGL= 50.6434387 |
| BOND= 2.7687760 CDIH= 160.8452898 HBDA= 0.7596077 |
| IMPR= 243.9504822 VDW= 0.0000000 eefxpot= -2268.4102125 |
| hbond= 2.5572935 noe= 647.2241567 tDB= 3144.4981259 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step= 69 ---- time= 0.40256 ---- delta_t= 0.0060623 --*
| E(kin)+E(poten)= 2115.736 E(kin)= 166.736 temperature= 242.852 |
| E(poten)= 1948.9997039 grad= 17.0726294 ANGL= 48.2788790 |
| BOND= 2.3238478 CDIH= 161.6125506 HBDA= 1.3440677 |
| IMPR= 232.7014864 VDW= 0.0000000 eefxpot= -2274.6373022 |
| hbond= 2.6584844 noe= 647.6787359 tDB= 3127.0389542 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 225.00
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step= 0 ---- time= 0 ---- delta_t= 0.0060623 --*
| E(kin)+E(poten)= 2183.927 E(kin)= 166.736 temperature= 242.852 |
| E(poten)= 2017.1903831 grad= 17.1903251 ANGL= 48.4382719 |
| BOND= 2.3238478 CDIH= 161.6125506 HBDA= 1.3440677 |
| IMPR= 234.6368833 VDW= 0.0000000 eefxpot= -2293.5556433 |
| hbond= 2.6584844 noe= 654.0185687 tDB= 3205.7133519 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step= 69 ---- time= 0.40126 ---- delta_t= 0.0062923 --*
| E(kin)+E(poten)= 2175.319 E(kin)= 159.078 temperature= 231.699 |
| E(poten)= 2016.2404494 grad= 17.3421905 ANGL= 49.3580866 |
| BOND= 3.5961061 CDIH= 171.6211669 HBDA= 1.6525565 |
| IMPR= 238.7319971 VDW= 0.0000000 eefxpot= -2323.0258619 |
| hbond= 5.1388719 noe= 667.9763514 tDB= 3201.1911748 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 212.50
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step= 0 ---- time= 0 ---- delta_t= 0.0062923 --*
| E(kin)+E(poten)= 2245.224 E(kin)= 159.078 temperature= 231.699 |
| E(poten)= 2086.1451198 grad= 17.4602954 ANGL= 49.5210370 |
| BOND= 3.5961061 CDIH= 171.6211669 HBDA= 1.6525565 |
| IMPR= 240.7175534 VDW= 0.0000000 eefxpot= -2342.3466853 |
| hbond= 5.1388719 noe= 674.5152383 tDB= 3281.7292749 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step= 74 ---- time= 0.40204 ---- delta_t= 0.0058541 --*
| E(kin)+E(poten)= 2223.286 E(kin)= 147.328 temperature= 214.584 |
| E(poten)= 2075.9581361 grad= 17.1256157 ANGL= 49.9977705 |
| BOND= 3.1261649 CDIH= 170.4799882 HBDA= 0.7749255 |
| IMPR= 222.1690728 VDW= 0.0000000 eefxpot= -2307.8857487 |
| hbond= 3.8466645 noe= 666.3065998 tDB= 3267.1426985 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 200.00
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step= 0 ---- time= 0 ---- delta_t= 0.0058541 --*
| E(kin)+E(poten)= 2294.827 E(kin)= 147.328 temperature= 214.584 |
| E(poten)= 2147.4991731 grad= 17.2427984 ANGL= 50.1628359 |
| BOND= 3.1261649 CDIH= 170.4799882 HBDA= 0.7749255 |
| IMPR= 224.0168515 VDW= 0.0000000 eefxpot= -2327.0804194 |
| hbond= 3.8466645 noe= 672.8288868 tDB= 3349.3432751 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step= 72 ---- time= 0.40358 ---- delta_t= 0.0058928 --*
| E(kin)+E(poten)= 2271.417 E(kin)= 134.500 temperature= 195.901 |
| E(poten)= 2136.9170731 grad= 17.7288713 ANGL= 47.0446218 |
| BOND= 2.2582068 CDIH= 171.0561493 HBDA= 1.0890772 |
| IMPR= 239.0870156 VDW= 0.0000000 eefxpot= -2334.0808279 |
| hbond= 2.9075619 noe= 650.7854046 tDB= 3356.7698639 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 187.50
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step= 0 ---- time= 0 ---- delta_t= 0.0058928 --*
| E(kin)+E(poten)= 2344.972 E(kin)= 134.500 temperature= 195.901 |
| E(poten)= 2210.4712735 grad= 17.8500551 ANGL= 47.1999388 |
| BOND= 2.2582068 CDIH= 171.0561493 HBDA= 1.0890772 |
| IMPR= 241.0755300 VDW= 0.0000000 eefxpot= -2353.4936491 |
| hbond= 2.9075619 noe= 657.1556648 tDB= 3441.2227938 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step= 70 ---- time= 0.40605 ---- delta_t= 0.0059578 --*
| E(kin)+E(poten)= 2322.864 E(kin)= 132.194 temperature= 192.542 |
| E(poten)= 2190.6695970 grad= 17.5356638 ANGL= 41.2958490 |
| BOND= 5.8407341 CDIH= 175.0094537 HBDA= 0.8604339 |
| IMPR= 240.6303022 VDW= 0.0000000 eefxpot= -2362.3627752 |
| hbond= 2.7610186 noe= 660.5076647 tDB= 3426.1269159 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 175.00
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step= 0 ---- time= 0 ---- delta_t= 0.0059578 --*
| E(kin)+E(poten)= 2398.019 E(kin)= 132.194 temperature= 192.542 |
| E(poten)= 2265.8252178 grad= 17.6555516 ANGL= 41.4321862 |
| BOND= 5.8407341 CDIH= 175.0094537 HBDA= 0.8604339 |
| IMPR= 242.6316521 VDW= 0.0000000 eefxpot= -2382.0108187 |
| hbond= 2.7610186 noe= 666.9733912 tDB= 3512.3271666 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step= 72 ---- time= 0.4041 ---- delta_t= 0.0054343 --*
| E(kin)+E(poten)= 2374.751 E(kin)= 121.627 temperature= 177.151 |
| E(poten)= 2253.1235099 grad= 17.4329485 ANGL= 38.4541946 |
| BOND= 3.7977227 CDIH= 175.6482574 HBDA= 1.3320807 |
| IMPR= 239.2417003 VDW= 0.0000000 eefxpot= -2382.0257164 |
| hbond= 2.2793912 noe= 666.8882927 tDB= 3507.5075868 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 162.50
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step= 0 ---- time= 0 ---- delta_t= 0.0054343 --*
| E(kin)+E(poten)= 2451.830 E(kin)= 121.627 temperature= 177.151 |
| E(poten)= 2330.2030610 grad= 17.5537881 ANGL= 38.5811484 |
| BOND= 3.7977227 CDIH= 175.6482574 HBDA= 1.3320807 |
| IMPR= 241.2314976 VDW= 0.0000000 eefxpot= -2401.8372646 |
| hbond= 2.2793912 noe= 673.4161591 tDB= 3595.7540684 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step= 75 ---- time= 0.40525 ---- delta_t= 0.0062953 --*
| E(kin)+E(poten)= 2424.752 E(kin)= 109.280 temperature= 159.167 |
| E(poten)= 2315.4714186 grad= 17.5225782 ANGL= 45.6420349 |
| BOND= 1.4997879 CDIH= 160.7833770 HBDA= 0.5619434 |
| IMPR= 238.8717821 VDW= 0.0000000 eefxpot= -2403.3679046 |
| hbond= 2.2792999 noe= 687.1582884 tDB= 3582.0428095 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 150.00
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step= 0 ---- time= 0 ---- delta_t= 0.0062953 --*
| E(kin)+E(poten)= 2503.747 E(kin)= 109.280 temperature= 159.167 |
| E(poten)= 2394.4668276 grad= 17.6465963 ANGL= 45.7927200 |
| BOND= 1.4997879 CDIH= 160.7833770 HBDA= 0.5619434 |
| IMPR= 240.8584951 VDW= 0.0000000 eefxpot= -2423.3568804 |
| hbond= 2.2792999 noe= 693.8848910 tDB= 3672.1631936 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step= 71 ---- time= 0.4007 ---- delta_t= 0.0055384 --*
| E(kin)+E(poten)= 2485.516 E(kin)= 106.455 temperature= 155.053 |
| E(poten)= 2379.0610610 grad= 16.8762311 ANGL= 40.6959611 |
| BOND= 3.1157868 CDIH= 177.8154777 HBDA= 0.4584321 |
| IMPR= 218.9506079 VDW= 0.0000000 eefxpot= -2429.6849682 |
| hbond= 2.3324425 noe= 707.4955874 tDB= 3657.8817337 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 137.50
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step= 0 ---- time= 0 ---- delta_t= 0.0055384 --*
| E(kin)+E(poten)= 2566.220 E(kin)= 106.455 temperature= 155.053 |
| E(poten)= 2459.7643854 grad= 16.9931639 ANGL= 40.8303165 |
| BOND= 3.1157868 CDIH= 177.8154777 HBDA= 0.4584321 |
| IMPR= 220.7716232 VDW= 0.0000000 eefxpot= -2449.8926933 |
| hbond= 2.3324425 noe= 714.4209436 tDB= 3749.9120562 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step= 75 ---- time= 0.40313 ---- delta_t= 0.005707 --*
| E(kin)+E(poten)= 2546.870 E(kin)= 90.225 temperature= 131.413 |
| E(poten)= 2456.6450008 grad= 17.6687334 ANGL= 45.4169644 |
| BOND= 2.7579781 CDIH= 170.5022584 HBDA= 1.0354534 |
| IMPR= 232.4379767 VDW= 0.0000000 eefxpot= -2437.6831402 |
| hbond= 3.2136061 noe= 680.0338048 tDB= 3758.9300992 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 125.00
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step= 0 ---- time= 0 ---- delta_t= 0.005707 --*
| E(kin)+E(poten)= 2629.907 E(kin)= 90.225 temperature= 131.413 |
| E(poten)= 2539.6820028 grad= 17.7946057 ANGL= 45.5669037 |
| BOND= 2.7579781 CDIH= 170.5022584 HBDA= 1.0354534 |
| IMPR= 234.3711982 VDW= 0.0000000 eefxpot= -2457.9577166 |
| hbond= 3.2136061 noe= 686.6906551 tDB= 3853.5016664 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step= 72 ---- time= 0.40226 ---- delta_t= 0.0059053 --*
| E(kin)+E(poten)= 2617.556 E(kin)= 84.648 temperature= 123.291 |
| E(poten)= 2532.9081396 grad= 17.7492914 ANGL= 46.0867996 |
| BOND= 2.7002062 CDIH= 179.6822942 HBDA= 1.1798511 |
| IMPR= 241.6056453 VDW= 0.0000000 eefxpot= -2480.8300681 |
| hbond= 2.7207262 noe= 685.2467626 tDB= 3854.5159225 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 112.50
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step= 0 ---- time= 0 ---- delta_t= 0.0059053 --*
| E(kin)+E(poten)= 2702.771 E(kin)= 84.648 temperature= 123.291 |
| E(poten)= 2618.1225008 grad= 17.8728139 ANGL= 46.2389559 |
| BOND= 2.7002062 CDIH= 179.6822942 HBDA= 1.1798511 |
| IMPR= 243.6150883 VDW= 0.0000000 eefxpot= -2501.4632231 |
| hbond= 2.7207262 noe= 691.9545576 tDB= 3951.4940444 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step= 72 ---- time= 0.40475 ---- delta_t= 0.0056274 --*
| E(kin)+E(poten)= 2682.656 E(kin)= 79.002 temperature= 115.067 |
| E(poten)= 2603.6538462 grad= 17.5712197 ANGL= 42.5433167 |
| BOND= 1.2759349 CDIH= 170.0973627 HBDA= 1.0851114 |
| IMPR= 238.9985165 VDW= 0.0000000 eefxpot= -2483.8554767 |
| hbond= 2.7861992 noe= 698.7865385 tDB= 3931.9363430 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 100.00
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step= 0 ---- time= 0 ---- delta_t= 0.0056274 --*
| E(kin)+E(poten)= 2769.890 E(kin)= 79.002 temperature= 115.067 |
| E(poten)= 2690.8878558 grad= 17.6994051 ANGL= 42.6837691 |
| BOND= 1.2759349 CDIH= 170.0973627 HBDA= 1.0851114 |
| IMPR= 240.9862917 VDW= 0.0000000 eefxpot= -2504.5139570 |
| hbond= 2.7861992 noe= 705.6266446 tDB= 4030.8604992 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step= 73 ---- time= 0.40266 ---- delta_t= 0.0058535 --*
| E(kin)+E(poten)= 2745.567 E(kin)= 66.737 temperature= 97.202 |
| E(poten)= 2678.8307162 grad= 17.6617633 ANGL= 42.3110852 |
| BOND= 2.6189791 CDIH= 171.3724672 HBDA= 0.8086841 |
| IMPR= 241.4396215 VDW= 0.0000000 eefxpot= -2508.2743454 |
| hbond= 3.1747363 noe= 701.9108675 tDB= 4023.4686204 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 87.50
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step= 0 ---- time= 0 ---- delta_t= 0.0058535 --*
| E(kin)+E(poten)= 2834.952 E(kin)= 66.737 temperature= 97.202 |
| E(poten)= 2768.2155233 grad= 17.7890333 ANGL= 42.4507731 |
| BOND= 2.6189791 CDIH= 171.3724672 HBDA= 0.8086841 |
| IMPR= 243.4476799 VDW= 0.0000000 eefxpot= -2529.1357153 |
| hbond= 3.1747363 noe= 708.7819284 tDB= 4124.6959904 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step= 71 ---- time= 0.40311 ---- delta_t= 0.0056593 --*
| E(kin)+E(poten)= 2814.548 E(kin)= 61.560 temperature= 89.662 |
| E(poten)= 2752.9887621 grad= 17.6133537 ANGL= 40.9386492 |
| BOND= 2.0527852 CDIH= 169.9748422 HBDA= 0.8142622 |
| IMPR= 239.1727123 VDW= 0.0000000 eefxpot= -2534.7831840 |
| hbond= 2.8360604 noe= 714.9826142 tDB= 4117.0000205 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 75.00
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step= 0 ---- time= 0 ---- delta_t= 0.0056593 --*
| E(kin)+E(poten)= 2906.171 E(kin)= 61.560 temperature= 89.662 |
| E(poten)= 2844.6112341 grad= 17.7429930 ANGL= 41.0738066 |
| BOND= 2.0527852 CDIH= 169.9748422 HBDA= 0.8142622 |
| IMPR= 241.1619368 VDW= 0.0000000 eefxpot= -2555.8652418 |
| hbond= 2.8360604 noe= 721.9813458 tDB= 4220.5814367 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step= 73 ---- time= 0.40062 ---- delta_t= 0.0057703 --*
| E(kin)+E(poten)= 2880.116 E(kin)= 50.051 temperature= 72.900 |
| E(poten)= 2830.0650163 grad= 18.0329714 ANGL= 43.2105782 |
| BOND= 2.2021003 CDIH= 176.2831223 HBDA= 0.5896683 |
| IMPR= 243.7190873 VDW= 0.0000000 eefxpot= -2563.4297380 |
| hbond= 3.4237878 noe= 720.2297272 tDB= 4203.8366830 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 62.50
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step= 0 ---- time= 0 ---- delta_t= 0.0057703 --*
| E(kin)+E(poten)= 2973.782 E(kin)= 50.051 temperature= 72.900 |
| E(poten)= 2923.7306856 grad= 18.1629171 ANGL= 43.3532354 |
| BOND= 2.2021003 CDIH= 176.2831223 HBDA= 0.5896683 |
| IMPR= 245.7461074 VDW= 0.0000000 eefxpot= -2584.7498721 |
| hbond= 3.4237878 noe= 727.2798737 tDB= 4309.6026625 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step= 74 ---- time= 0.40242 ---- delta_t= 0.0054913 --*
| E(kin)+E(poten)= 2961.865 E(kin)= 44.279 temperature= 64.493 |
| E(poten)= 2917.5853168 grad= 17.8003145 ANGL= 40.0187730 |
| BOND= 2.8943261 CDIH= 176.3336931 HBDA= 0.8677462 |
| IMPR= 237.0612452 VDW= 0.0000000 eefxpot= -2587.5442225 |
| hbond= 3.4917282 noe= 727.4231493 tDB= 4317.0388782 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 50.00
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step= 0 ---- time= 0 ---- delta_t= 0.0054913 --*
| E(kin)+E(poten)= 3058.182 E(kin)= 44.279 temperature= 64.493 |
| E(poten)= 3013.9024727 grad= 17.9309144 ANGL= 40.1508944 |
| BOND= 2.8943261 CDIH= 176.3336931 HBDA= 0.8677462 |
| IMPR= 239.0329115 VDW= 0.0000000 eefxpot= -2609.0651328 |
| hbond= 3.4917282 noe= 734.5438419 tDB= 4425.6524641 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step= 73 ---- time= 0.40056 ---- delta_t= 0.0059 --*
| E(kin)+E(poten)= 3040.598 E(kin)= 34.218 temperature= 49.839 |
| E(poten)= 3006.3794435 grad= 18.1357765 ANGL= 40.6054868 |
| BOND= 3.6158758 CDIH= 173.1705134 HBDA= 1.0225873 |
| IMPR= 249.3884006 VDW= 0.0000000 eefxpot= -2605.1093741 |
| hbond= 3.3110774 noe= 730.5809066 tDB= 4409.7939698 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 37.50
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step= 0 ---- time= 0 ---- delta_t= 0.0059 --*
| E(kin)+E(poten)= 3139.237 E(kin)= 34.218 temperature= 49.839 |
| E(poten)= 3105.0193279 grad= 18.2670574 ANGL= 40.7395414 |
| BOND= 3.6158758 CDIH= 173.1705134 HBDA= 1.0225873 |
| IMPR= 251.4625739 VDW= 0.0000000 eefxpot= -2626.7761725 |
| hbond= 3.3110774 noe= 737.7322147 tDB= 4520.7411166 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step= 74 ---- time= 0.40344 ---- delta_t= 0.0057674 --*
| E(kin)+E(poten)= 3120.683 E(kin)= 26.307 temperature= 38.316 |
| E(poten)= 3094.3766566 grad= 18.0796754 ANGL= 41.9618034 |
| BOND= 2.1824932 CDIH= 174.8905258 HBDA= 1.0033589 |
| IMPR= 244.4446273 VDW= 0.0000000 eefxpot= -2623.2145352 |
| hbond= 3.6642761 noe= 728.5296709 tDB= 4520.9144363 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 25.00
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step= 0 ---- time= 0 ---- delta_t= 0.0057674 --*
| E(kin)+E(poten)= 3221.913 E(kin)= 26.307 temperature= 38.316 |
| E(poten)= 3195.6059975 grad= 18.2126709 ANGL= 42.1003388 |
| BOND= 2.1824932 CDIH= 174.8905258 HBDA= 1.0033589 |
| IMPR= 246.4776986 VDW= 0.0000000 eefxpot= -2645.0320823 |
| hbond= 3.6642761 noe= 735.6611703 tDB= 4634.6582183 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step= 75 ---- time= 0.40178 ---- delta_t= 0.0057314 --*
| E(kin)+E(poten)= 3203.903 E(kin)= 16.950 temperature= 24.688 |
| E(poten)= 3186.9526543 grad= 18.2609299 ANGL= 41.2109876 |
| BOND= 2.2993987 CDIH= 179.9501947 HBDA= 1.1318020 |
| IMPR= 249.1121128 VDW= 0.0000000 eefxpot= -2666.1513858 |
| hbond= 3.5852498 noe= 743.9496879 tDB= 4631.8646065 |
*------------------------------------------------------------------------------*
ponderosax.py(297): protocol.initMinimize(dyn,printInterval=400)
ponderosax.py(298): dyn.run()
*-- POWELL ------ step= 0 --- stepsize= 0.00573 --- energy evals= 2 -*
| E(poten)= 3186.9526543 grad= 18.2609299 ANGL= 41.2109876 |
| BOND= 2.2993987 CDIH= 179.9501947 HBDA= 1.1318020 |
| IMPR= 249.1121128 VDW= 0.0000000 eefxpot= -2666.1513858 |
| hbond= 3.5852498 noe= 743.9496879 tDB= 4631.8646065 |
*------------------------------------------------------------------------------*
*-- POWELL ------ step= 400 --- stepsize= 0.00573 --- energy evals= 805 -*
| E(poten)= 3170.4958877 grad= 18.0118354 ANGL= 40.3968383 |
| BOND= 2.6884636 CDIH= 178.1699328 HBDA= 1.0991183 |
| IMPR= 242.9473847 VDW= 0.0000000 eefxpot= -2661.4315068 |
| hbond= 3.1878839 noe= 735.4165912 tDB= 4628.0211818 |
*------------------------------------------------------------------------------*
*-- POWELL ------ step= 500 --- stepsize= 0.00573 --- energy evals= 202 -*
| E(poten)= 3169.3626829 grad= 18.0408159 ANGL= 40.3486022 |
| BOND= 2.6443861 CDIH= 178.2299727 HBDA= 1.0005262 |
| IMPR= 244.3329008 VDW= 0.0000000 eefxpot= -2664.7620046 |
| hbond= 3.4057201 noe= 737.1783497 tDB= 4626.9842297 |
*------------------------------------------------------------------------------*
ponderosax.py(301): protocol.initMinimize(minc,potList=potList,dEPred=10)
ponderosax.py(302): minc.run()
*-- POWELL ------ step= 0 --- stepsize= 0.01000 --- energy evals= 2 -*
| E(poten)= 3169.3626829 grad= 18.0408159 ANGL= 40.3486022 |
| BOND= 2.6443861 CDIH= 178.2299727 HBDA= 1.0005262 |
| IMPR= 244.3329008 VDW= 0.0000000 eefxpot= -2664.7620046 |
| hbond= 3.4057201 noe= 737.1783497 tDB= 4626.9842297 |
*------------------------------------------------------------------------------*
*-- POWELL ------ step= 10 --- stepsize= 0.01000 --- energy evals= 21 -*
| E(poten)= 2813.2570268 grad= 5.1727457 ANGL= 167.9030660 |
| BOND= 51.1518849 CDIH= 120.9836626 HBDA= 0.7261789 |
| IMPR= 83.3208723 VDW= 0.0000000 eefxpot= -2852.1024398 |
| hbond= 1.4344807 noe= 627.9784524 tDB= 4611.8608688 |
*------------------------------------------------------------------------------*
*-- POWELL ------ step= 20 --- stepsize= 0.01000 --- energy evals= 20 -*
| E(poten)= 2725.1266133 grad= 4.2623075 ANGL= 183.0571561 |
| BOND= 47.0848129 CDIH= 114.4018719 HBDA= 0.7831155 |
| IMPR= 68.5003107 VDW= 0.0000000 eefxpot= -2881.3581425 |
| hbond= 1.0415993 noe= 587.2351390 tDB= 4604.3807505 |
*------------------------------------------------------------------------------*
*-- POWELL ------ step= 30 --- stepsize= 0.01000 --- energy evals= 20 -*
| E(poten)= 2680.7861761 grad= 2.6390012 ANGL= 205.2231403 |
| BOND= 51.1903732 CDIH= 105.0838310 HBDA= 0.7235447 |
| IMPR= 71.9198778 VDW= 0.0000000 eefxpot= -2901.7544001 |
| hbond= 0.8609283 noe= 552.6290295 tDB= 4594.9098514 |
*------------------------------------------------------------------------------*
*-- POWELL ------ step= 40 --- stepsize= 0.01000 --- energy evals= 20 -*
| E(poten)= 2647.7881834 grad= 2.3482976 ANGL= 223.0943988 |
| BOND= 49.8674102 CDIH= 99.1628333 HBDA= 0.6651730 |
| IMPR= 75.8978733 VDW= 0.0000000 eefxpot= -2917.9691198 |
| hbond= 1.0013847 noe= 528.7326336 tDB= 4587.3355964 |
*------------------------------------------------------------------------------*
*-- POWELL ------ step= 50 --- stepsize= 0.01000 --- energy evals= 20 -*
| E(poten)= 2628.5305603 grad= 1.8944101 ANGL= 235.2231495 |
| BOND= 48.3116389 CDIH= 94.3757266 HBDA= 0.6534708 |
| IMPR= 74.3615482 VDW= 0.0000000 eefxpot= -2920.4480960 |
| hbond= 1.2273431 noe= 512.1941559 tDB= 4582.6316234 |
*------------------------------------------------------------------------------*
*-- POWELL ------ step= 60 --- stepsize= 0.01000 --- energy evals= 20 -*
| E(poten)= 2613.4058616 grad= 1.5049103 ANGL= 242.6576918 |
| BOND= 49.4426930 CDIH= 92.1844298 HBDA= 0.6126118 |
| IMPR= 75.0860397 VDW= 0.0000000 eefxpot= -2920.0714452 |
| hbond= 1.3058309 noe= 494.7583086 tDB= 4577.4297011 |
*------------------------------------------------------------------------------*
*-- POWELL ------ step= 70 --- stepsize= 0.01000 --- energy evals= 20 -*
| E(poten)= 2603.3821033 grad= 1.6056359 ANGL= 248.9969153 |
| BOND= 48.8844171 CDIH= 90.3293986 HBDA= 0.6268857 |
| IMPR= 77.3599376 VDW= 0.0000000 eefxpot= -2922.7947847 |
| hbond= 1.1205535 noe= 485.2102014 tDB= 4573.6485789 |
*------------------------------------------------------------------------------*
*-- POWELL ------ step= 80 --- stepsize= 0.01000 --- energy evals= 20 -*
| E(poten)= 2595.4156026 grad= 1.2980220 ANGL= 254.0188464 |
| BOND= 48.7235083 CDIH= 88.8645080 HBDA= 0.6308895 |
| IMPR= 77.6243384 VDW= 0.0000000 eefxpot= -2923.3979600 |
| hbond= 0.9811053 noe= 477.6154952 tDB= 4570.3548715 |
*------------------------------------------------------------------------------*
*-- POWELL ------ step= 90 --- stepsize= 0.01000 --- energy evals= 20 -*
| E(poten)= 2589.2015524 grad= 1.0972816 ANGL= 258.0093552 |
| BOND= 49.3459707 CDIH= 87.8242627 HBDA= 0.6334293 |
| IMPR= 76.9600674 VDW= 0.0000000 eefxpot= -2924.5255679 |
| hbond= 1.1728376 noe= 472.2764112 tDB= 4567.5047863 |
*------------------------------------------------------------------------------*
*-- POWELL ------ step= 100 --- stepsize= 0.01000 --- energy evals= 20 -*
| E(poten)= 2584.4463201 grad= 1.1480281 ANGL= 259.0422490 |
| BOND= 50.5104839 CDIH= 87.5538855 HBDA= 0.6237446 |
| IMPR= 76.6807071 VDW= 0.0000000 eefxpot= -2925.4364461 |
| hbond= 1.1645292 noe= 469.4569027 tDB= 4564.8502640 |
*------------------------------------------------------------------------------*
*-- POWELL ------ step= 110 --- stepsize= 0.01000 --- energy evals= 20 -*
| E(poten)= 2579.7968358 grad= 0.8903237 ANGL= 262.7467752 |
| BOND= 50.2733782 CDIH= 85.7597622 HBDA= 0.6074574 |
| IMPR= 75.9756371 VDW= 0.0000000 eefxpot= -2924.1148593 |
| hbond= 1.2498496 noe= 465.2106204 tDB= 4562.0882151 |
*------------------------------------------------------------------------------*
*-- POWELL ------ step= 120 --- stepsize= 0.01000 --- energy evals= 20 -*
| E(poten)= 2575.7275090 grad= 0.8565402 ANGL= 266.1603512 |
| BOND= 51.4767680 CDIH= 83.7390106 HBDA= 0.6148884 |
| IMPR= 77.0654033 VDW= 0.0000000 eefxpot= -2925.9608928 |
| hbond= 1.4082809 noe= 462.0140036 tDB= 4559.2096958 |
*------------------------------------------------------------------------------*
*-- POWELL ------ step= 130 --- stepsize= 0.01000 --- energy evals= 20 -*
| E(poten)= 2572.2884199 grad= 0.8335656 ANGL= 267.7116127 |
| BOND= 52.4370171 CDIH= 83.3222933 HBDA= 0.6298787 |
| IMPR= 77.3487499 VDW= 0.0000000 eefxpot= -2928.4454388 |
| hbond= 1.6609342 noe= 460.0833483 tDB= 4557.5400244 |
*------------------------------------------------------------------------------*
*-- POWELL ------ step= 140 --- stepsize= 0.01000 --- energy evals= 20 -*
| E(poten)= 2569.2961376 grad= 0.7194305 ANGL= 268.7241887 |
| BOND= 53.6615012 CDIH= 84.2441708 HBDA= 0.6424054 |
| IMPR= 76.1227263 VDW= 0.0000000 eefxpot= -2930.9614801 |
| hbond= 1.8664335 noe= 458.7009681 tDB= 4556.2952235 |
*------------------------------------------------------------------------------*
*-- POWELL ------ step= 150 --- stepsize= 0.01000 --- energy evals= 20 -*
| E(poten)= 2566.6660932 grad= 0.8853601 ANGL= 271.8607977 |
| BOND= 52.3083773 CDIH= 85.2617566 HBDA= 0.6273776 |
| IMPR= 76.2597480 VDW= 0.0000000 eefxpot= -2935.7347569 |
| hbond= 2.0126725 noe= 459.2543892 tDB= 4554.8157313 |
*------------------------------------------------------------------------------*
*-- POWELL ------ step= 160 --- stepsize= 0.01000 --- energy evals= 20 -*
| E(poten)= 2564.1625790 grad= 0.6848412 ANGL= 274.2631237 |
| BOND= 52.2060851 CDIH= 85.3133382 HBDA= 0.5985123 |
| IMPR= 75.9892016 VDW= 0.0000000 eefxpot= -2939.1911240 |
| hbond= 2.1921579 noe= 459.1560395 tDB= 4553.6352447 |
*------------------------------------------------------------------------------*
*-- POWELL ------ step= 170 --- stepsize= 0.01000 --- energy evals= 20 -*
| E(poten)= 2561.9415897 grad= 0.7005296 ANGL= 276.3520343 |
| BOND= 52.9933898 CDIH= 84.4102737 HBDA= 0.6003307 |
| IMPR= 75.8114915 VDW= 0.0000000 eefxpot= -2940.0226399 |
| hbond= 2.4181964 noe= 456.9840014 tDB= 4552.3945119 |
*------------------------------------------------------------------------------*
*-- POWELL ------ step= 180 --- stepsize= 0.01000 --- energy evals= 20 -*
| E(poten)= 2559.8748592 grad= 0.6861807 ANGL= 278.2169998 |
| BOND= 53.4456722 CDIH= 83.3303140 HBDA= 0.6158779 |
| IMPR= 76.3344918 VDW= 0.0000000 eefxpot= -2942.3551150 |
| hbond= 2.5438060 noe= 456.6106148 tDB= 4551.1321977 |
*------------------------------------------------------------------------------*
*-- POWELL ------ step= 190 --- stepsize= 0.01000 --- energy evals= 20 -*
| E(poten)= 2557.9183892 grad= 0.6219382 ANGL= 280.0232404 |
| BOND= 53.7174661 CDIH= 83.0394681 HBDA= 0.6358311 |
| IMPR= 77.2093188 VDW= 0.0000000 eefxpot= -2944.7943380 |
| hbond= 2.6519946 noe= 455.9664071 tDB= 4549.4690010 |
*------------------------------------------------------------------------------*
*-- POWELL ------ step= 200 --- stepsize= 0.01000 --- energy evals= 20 -*
| E(poten)= 2556.2065468 grad= 0.6463349 ANGL= 281.2177453 |
| BOND= 53.3150944 CDIH= 83.1613752 HBDA= 0.6517795 |
| IMPR= 77.2689924 VDW= 0.0000000 eefxpot= -2944.7182129 |
| hbond= 2.6714093 noe= 454.6124216 tDB= 4548.0259419 |
*------------------------------------------------------------------------------*
*-- POWELL ------ step= 210 --- stepsize= 0.01000 --- energy evals= 20 -*
| E(poten)= 2554.3991140 grad= 0.5971154 ANGL= 282.1228459 |
| BOND= 54.1561520 CDIH= 82.5400120 HBDA= 0.6416235 |
| IMPR= 77.0445913 VDW= 0.0000000 eefxpot= -2945.2079111 |
| hbond= 2.7526162 noe= 454.0167674 tDB= 4546.3324168 |
*------------------------------------------------------------------------------*
*-- POWELL ------ step= 220 --- stepsize= 0.01000 --- energy evals= 20 -*
| E(poten)= 2552.7229278 grad= 0.6457318 ANGL= 283.4849237 |
| BOND= 53.6774006 CDIH= 81.6508138 HBDA= 0.6638927 |
| IMPR= 76.9004489 VDW= 0.0000000 eefxpot= -2946.4999250 |
| hbond= 2.8479959 noe= 454.9020906 tDB= 4545.0952867 |
*------------------------------------------------------------------------------*
*-- POWELL ------ step= 230 --- stepsize= 0.01000 --- energy evals= 20 -*
| E(poten)= 2551.2202147 grad= 0.7297766 ANGL= 284.3754763 |
| BOND= 53.6947446 CDIH= 80.8051974 HBDA= 0.6667414 |
| IMPR= 77.2551187 VDW= 0.0000000 eefxpot= -2946.9615131 |
| hbond= 2.8905176 noe= 455.1958025 tDB= 4543.2981294 |
*------------------------------------------------------------------------------*
*-- POWELL ------ step= 240 --- stepsize= 0.01000 --- energy evals= 20 -*
| E(poten)= 2549.3445826 grad= 0.6328131 ANGL= 283.1716936 |
| BOND= 53.8075188 CDIH= 80.5032129 HBDA= 0.6551311 |
| IMPR= 78.1444802 VDW= 0.0000000 eefxpot= -2945.5000325 |
| hbond= 2.8434185 noe= 454.5701510 tDB= 4541.1490091 |
*------------------------------------------------------------------------------*
*-- POWELL ------ step= 250 --- stepsize= 0.01000 --- energy evals= 20 -*
| E(poten)= 2547.4553164 grad= 0.6193360 ANGL= 281.1933239 |
| BOND= 52.2506448 CDIH= 81.6334801 HBDA= 0.6500772 |
| IMPR= 78.6069627 VDW= 0.0000000 eefxpot= -2943.3076996 |
| hbond= 2.8466231 noe= 453.9753388 tDB= 4539.6065655 |
*------------------------------------------------------------------------------*
*-- POWELL ------ step= 260 --- stepsize= 0.01000 --- energy evals= 20 -*
| E(poten)= 2546.0288604 grad= 0.4802562 ANGL= 280.4967664 |
| BOND= 52.7523271 CDIH= 82.9207366 HBDA= 0.6409217 |
| IMPR= 78.6985050 VDW= 0.0000000 eefxpot= -2944.5372913 |
| hbond= 2.8277584 noe= 453.9143547 tDB= 4538.3147818 |
*------------------------------------------------------------------------------*
*-- POWELL ------ step= 270 --- stepsize= 0.01000 --- energy evals= 20 -*
| E(poten)= 2544.9249276 grad= 0.5366391 ANGL= 279.9721317 |
| BOND= 52.9677199 CDIH= 83.1587083 HBDA= 0.6336999 |
| IMPR= 78.5677565 VDW= 0.0000000 eefxpot= -2943.3885779 |
| hbond= 2.7962449 noe= 453.2978682 tDB= 4536.9193761 |
*------------------------------------------------------------------------------*
*-- POWELL ------ step= 280 --- stepsize= 0.01000 --- energy evals= 20 -*
| E(poten)= 2543.9522868 grad= 0.5265233 ANGL= 279.5551936 |
| BOND= 53.0966567 CDIH= 82.8782822 HBDA= 0.6370056 |
| IMPR= 78.7985322 VDW= 0.0000000 eefxpot= -2942.7597729 |
| hbond= 2.7674428 noe= 453.1821224 tDB= 4535.7968240 |
*------------------------------------------------------------------------------*
*-- POWELL ------ step= 290 --- stepsize= 0.01000 --- energy evals= 20 -*
| E(poten)= 2543.0613041 grad= 0.4681427 ANGL= 278.8130533 |
| BOND= 52.4868672 CDIH= 83.0101125 HBDA= 0.6126339 |
| IMPR= 78.9891033 VDW= 0.0000000 eefxpot= -2942.4429140 |
| hbond= 2.7310080 noe= 453.3070714 tDB= 4535.5543683 |
*------------------------------------------------------------------------------*
*-- POWELL ------ step= 300 --- stepsize= 0.01000 --- energy evals= 20 -*
| E(poten)= 2542.2887032 grad= 0.4634775 ANGL= 278.5253536 |
| BOND= 52.5063589 CDIH= 82.9470904 HBDA= 0.5938154 |
| IMPR= 78.7710090 VDW= 0.0000000 eefxpot= -2941.9767879 |
| hbond= 2.7887457 noe= 452.7101774 tDB= 4535.4229406 |
*------------------------------------------------------------------------------*
*-- POWELL ------ step= 310 --- stepsize= 0.01000 --- energy evals= 20 -*
| E(poten)= 2541.4549289 grad= 0.4035483 ANGL= 279.0190979 |
| BOND= 52.5565966 CDIH= 82.9751581 HBDA= 0.5758347 |
| IMPR= 78.1084947 VDW= 0.0000000 eefxpot= -2941.7139257 |
| hbond= 2.8354779 noe= 451.8530303 tDB= 4535.2451644 |
*------------------------------------------------------------------------------*
*-- POWELL ------ step= 320 --- stepsize= 0.01000 --- energy evals= 20 -*
| E(poten)= 2540.9281568 grad= 0.3821764 ANGL= 279.6488490 |
| BOND= 52.5863720 CDIH= 82.6456944 HBDA= 0.5684856 |
| IMPR= 78.3030292 VDW= 0.0000000 eefxpot= -2942.3422224 |
| hbond= 2.8847526 noe= 451.6328176 tDB= 4535.0003788 |
*------------------------------------------------------------------------------*
*-- POWELL ------ step= 330 --- stepsize= 0.01000 --- energy evals= 20 -*
| E(poten)= 2540.4146087 grad= 0.3511926 ANGL= 280.7253896 |
| BOND= 52.5919563 CDIH= 82.1366892 HBDA= 0.5628543 |
| IMPR= 78.3561816 VDW= 0.0000000 eefxpot= -2942.5552354 |
| hbond= 2.8728668 noe= 451.0612222 tDB= 4534.6626840 |
*------------------------------------------------------------------------------*
*-- POWELL ------ step= 340 --- stepsize= 0.01000 --- energy evals= 20 -*
| E(poten)= 2539.9296179 grad= 0.3134599 ANGL= 281.5022044 |
| BOND= 52.7976194 CDIH= 81.7377839 HBDA= 0.5599874 |
| IMPR= 78.3346975 VDW= 0.0000000 eefxpot= -2942.3687823 |
| hbond= 2.8670276 noe= 450.1178423 tDB= 4534.3812377 |
*------------------------------------------------------------------------------*
*-- POWELL ------ step= 350 --- stepsize= 0.01000 --- energy evals= 20 -*
| E(poten)= 2539.3858867 grad= 0.3959260 ANGL= 282.0511827 |
| BOND= 52.6611052 CDIH= 81.1506341 HBDA= 0.5427168 |
| IMPR= 78.6162071 VDW= 0.0000000 eefxpot= -2941.8999836 |
| hbond= 2.8698736 noe= 449.2763598 tDB= 4534.1177911 |
*------------------------------------------------------------------------------*
*-- POWELL ------ step= 360 --- stepsize= 0.01000 --- energy evals= 20 -*
| E(poten)= 2538.6932008 grad= 0.3596942 ANGL= 283.1815012 |
| BOND= 52.3746701 CDIH= 80.3924722 HBDA= 0.5301036 |
| IMPR= 78.4831184 VDW= 0.0000000 eefxpot= -2941.2596142 |
| hbond= 2.8478218 noe= 448.4178326 tDB= 4533.7252950 |
*------------------------------------------------------------------------------*
*-- POWELL ------ step= 370 --- stepsize= 0.01000 --- energy evals= 20 -*
| E(poten)= 2537.9465526 grad= 0.4656161 ANGL= 283.6041391 |
| BOND= 52.8115852 CDIH= 80.0363649 HBDA= 0.5133980 |
| IMPR= 78.1638313 VDW= 0.0000000 eefxpot= -2941.0834959 |
| hbond= 2.8589570 noe= 447.5565911 tDB= 4533.4851819 |
*------------------------------------------------------------------------------*
*-- POWELL ------ step= 380 --- stepsize= 0.01000 --- energy evals= 20 -*
| E(poten)= 2537.1464261 grad= 0.4303114 ANGL= 283.6991927 |
| BOND= 52.5754920 CDIH= 80.1251887 HBDA= 0.4920607 |
| IMPR= 77.9238802 VDW= 0.0000000 eefxpot= -2941.8073211 |
| hbond= 2.8199274 noe= 447.7670125 tDB= 4533.5509931 |
*------------------------------------------------------------------------------*
*-- POWELL ------ step= 390 --- stepsize= 0.01000 --- energy evals= 20 -*
| E(poten)= 2536.4560575 grad= 0.3926002 ANGL= 282.5271288 |
| BOND= 52.8641003 CDIH= 80.0635868 HBDA= 0.4840610 |
| IMPR= 77.9675806 VDW= 0.0000000 eefxpot= -2941.7288770 |
| hbond= 2.8095116 noe= 447.7386346 tDB= 4533.7303308 |
*------------------------------------------------------------------------------*
*-- POWELL ------ step= 400 --- stepsize= 0.01000 --- energy evals= 20 -*
| E(poten)= 2535.8013013 grad= 0.3972585 ANGL= 282.0310846 |
| BOND= 52.6553904 CDIH= 79.5306323 HBDA= 0.4848186 |
| IMPR= 77.7508330 VDW= 0.0000000 eefxpot= -2941.0051789 |
| hbond= 2.7738198 noe= 447.7670877 tDB= 4533.8128137 |
*------------------------------------------------------------------------------*
*-- POWELL ------ step= 410 --- stepsize= 0.01000 --- energy evals= 20 -*
| E(poten)= 2535.0920950 grad= 0.4101621 ANGL= 282.5579863 |
| BOND= 52.6582646 CDIH= 79.4004784 HBDA= 0.4924708 |
| IMPR= 77.4102643 VDW= 0.0000000 eefxpot= -2941.9181350 |
| hbond= 2.7284341 noe= 447.9813557 tDB= 4533.7809759 |
*------------------------------------------------------------------------------*
*-- POWELL ------ step= 420 --- stepsize= 0.01000 --- energy evals= 20 -*
| E(poten)= 2534.4919200 grad= 0.3341223 ANGL= 282.1585882 |
| BOND= 52.5983110 CDIH= 79.5412158 HBDA= 0.5003579 |
| IMPR= 77.1915548 VDW= 0.0000000 eefxpot= -2942.4417689 |
| hbond= 2.6837522 noe= 448.2786846 tDB= 4533.9812242 |
*------------------------------------------------------------------------------*
*-- POWELL ------ step= 430 --- stepsize= 0.01000 --- energy evals= 20 -*
| E(poten)= 2533.9837990 grad= 0.3178944 ANGL= 282.1226579 |
| BOND= 52.9057743 CDIH= 79.5689049 HBDA= 0.5118959 |
| IMPR= 76.9395335 VDW= 0.0000000 eefxpot= -2943.1373669 |
| hbond= 2.6649492 noe= 448.1108970 tDB= 4534.2965532 |
*------------------------------------------------------------------------------*
*-- POWELL ------ step= 440 --- stepsize= 0.01000 --- energy evals= 20 -*
| E(poten)= 2533.6035854 grad= 0.2575320 ANGL= 282.1931422 |
| BOND= 52.9311724 CDIH= 79.5176905 HBDA= 0.5192530 |
| IMPR= 76.9244318 VDW= 0.0000000 eefxpot= -2943.3172417 |
| hbond= 2.6364925 noe= 447.7473877 tDB= 4534.4512570 |
*------------------------------------------------------------------------------*
*-- POWELL ------ step= 450 --- stepsize= 0.01000 --- energy evals= 20 -*
| E(poten)= 2533.3086812 grad= 0.2338311 ANGL= 282.0838162 |
| BOND= 52.7770787 CDIH= 79.4996488 HBDA= 0.5329072 |
| IMPR= 76.7989921 VDW= 0.0000000 eefxpot= -2943.1032504 |
| hbond= 2.6153414 noe= 447.7146001 tDB= 4534.3895472 |
*------------------------------------------------------------------------------*
*-- POWELL ------ step= 460 --- stepsize= 0.01000 --- energy evals= 20 -*
| E(poten)= 2533.0663080 grad= 0.2346447 ANGL= 282.0366243 |
| BOND= 52.7676923 CDIH= 79.2348687 HBDA= 0.5398369 |
| IMPR= 76.7817940 VDW= 0.0000000 eefxpot= -2942.8661450 |
| hbond= 2.5664277 noe= 447.8244470 tDB= 4534.1807620 |
*------------------------------------------------------------------------------*
*-- POWELL ------ step= 470 --- stepsize= 0.01000 --- energy evals= 20 -*
| E(poten)= 2532.7757234 grad= 0.2894344 ANGL= 281.3652555 |
| BOND= 52.5445975 CDIH= 79.1464119 HBDA= 0.5359886 |
| IMPR= 77.0447073 VDW= 0.0000000 eefxpot= -2942.6298494 |
| hbond= 2.4828422 noe= 448.2818739 tDB= 4534.0038959 |
*------------------------------------------------------------------------------*
*-- POWELL ------ step= 480 --- stepsize= 0.01000 --- energy evals= 20 -*
| E(poten)= 2532.4753979 grad= 0.2671008 ANGL= 280.8994495 |
| BOND= 52.5737414 CDIH= 79.2781425 HBDA= 0.5338309 |
| IMPR= 77.0937653 VDW= 0.0000000 eefxpot= -2942.7984130 |
| hbond= 2.4571073 noe= 448.5126856 tDB= 4533.9250885 |
*------------------------------------------------------------------------------*
*-- POWELL ------ step= 490 --- stepsize= 0.01000 --- energy evals= 20 -*
| E(poten)= 2532.1941927 grad= 0.2403720 ANGL= 281.1057724 |
| BOND= 52.6400763 CDIH= 79.3956479 HBDA= 0.5277643 |
| IMPR= 76.9732612 VDW= 0.0000000 eefxpot= -2943.4388788 |
| hbond= 2.4438181 noe= 448.8054772 tDB= 4533.7412541 |
*------------------------------------------------------------------------------*
*-- POWELL ------ step= 500 --- stepsize= 0.01000 --- energy evals= 20 -*
| E(poten)= 2531.9654975 grad= 0.2330200 ANGL= 281.4862861 |
| BOND= 52.6714043 CDIH= 79.6236904 HBDA= 0.5157233 |
| IMPR= 76.8786403 VDW= 0.0000000 eefxpot= -2944.4761757 |
| hbond= 2.4282475 noe= 449.2686663 tDB= 4533.5690148 |
*------------------------------------------------------------------------------*
ponderosax.py(304): pass
StructureLoop: calculating structure 1
ponderosax.py(244): from monteCarlo import randomizeTorsions
ponderosax.py(245): randomizeTorsions(dyn)
ponderosax.py(246): protocol.fixupCovalentGeom(maxIters=100,useVDW=1)
ponderosax.py(250): if os.path.exists("aco.tbl"):
ponderosax.py(251): from torsionTools import setTorsionsFromTable
ponderosax.py(252): setTorsionsFromTable("aco.tbl")
ponderosax.py(255): from simulationTools import InitialParams
ponderosax.py(256): InitialParams( rampedParams )
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
ponderosax.py(257): InitialParams( highTempParams )
[stdin](1): execfile('./ponderosax.py')
__main__(2): ??
__main__(3): ??
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
ponderosax.py(260): protocol.initMinimize(dyn,potList=potList,
ponderosax.py(261): numSteps=50,printInterval=25)
ponderosax.py(262): dyn.run()
*-- POWELL ------ step= 0 --- stepsize= 0.00573 --- energy evals= 2 -*
| E(poten)= 10398.2863632 grad= 28.7170519 ANGL= 13.2465144 |
| BOND= 0.1081352 CDIH= 1753.2105916 HBDA= 0.0015732 |
| IMPR= 0.0916147 VDW= 1478.7704846 eefxpot= 0.0000000 |
| hbond= 1.6893714 noe= 7145.6898001 tDB= 5.4782780 |
*------------------------------------------------------------------------------*
*-- POWELL ------ step= 25 --- stepsize= 0.00573 --- energy evals= 72 -*
| E(poten)= 3087.2691455 grad= 8.8767387 ANGL= 15.9957154 |
| BOND= 1.3340868 CDIH= 115.8150649 HBDA= 3.3451556 |
| IMPR= 51.3155434 VDW= 1197.2933148 eefxpot= 0.0000000 |
| hbond= 1.7975095 noe= 1694.8152951 tDB= 5.5574600 |
*------------------------------------------------------------------------------*
*-- POWELL ------ step= 50 --- stepsize= 0.00573 --- energy evals= 53 -*
| E(poten)= 2099.7338125 grad= 4.6617828 ANGL= 13.8920852 |
| BOND= 1.0692085 CDIH= 28.2150321 HBDA= 2.8734242 |
| IMPR= 118.8003475 VDW= 1195.8589202 eefxpot= 0.0000000 |
| hbond= 0.6919658 noe= 732.7267222 tDB= 5.6061068 |
*------------------------------------------------------------------------------*
ponderosax.py(265): protocol.initDynamics(dyn,potList=potList,bathTemp=init_t,
ponderosax.py(266): initVelocities=1,finalTime=1000,numSteps=10000,printInterval=2000)
ponderosax.py(267): dyn.setETolerance(init_t/100) # used to det. stepsize. default: temp/1000
ponderosax.py(268): dyn.run()
*--- Dynamics ---- step= 0 ---- time= 0 ---- delta_t= 0.001 --*
| E(kin)+E(poten)= 4731.146 E(kin)= 2631.412 temperature= 3832.668 |
| E(poten)= 2099.7338125 grad= 4.6617828 ANGL= 13.8920852 |
| BOND= 1.0692085 CDIH= 28.2150321 HBDA= 2.8734242 |
| IMPR= 118.8003475 VDW= 1195.8589202 eefxpot= 0.0000000 |
| hbond= 0.6919658 noe= 732.7267222 tDB= 5.6061068 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step= 2000 ---- time= 19.786 ---- delta_t= 0.0074888 --*
| E(kin)+E(poten)= 4525.954 E(kin)= 2379.530 temperature= 3465.800 |
| E(poten)= 2146.4235311 grad= 11.9255566 ANGL= 63.9165683 |
| BOND= 22.5577830 CDIH= 111.5981826 HBDA= 1.8437483 |
| IMPR= 247.6895951 VDW= 1075.3138163 eefxpot= 0.0000000 |
| hbond= 14.4015590 noe= 603.5273522 tDB= 5.5749263 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step= 4000 ---- time= 36.819 ---- delta_t= 0.0091851 --*
| E(kin)+E(poten)= 4183.886 E(kin)= 2406.410 temperature= 3504.951 |
| E(poten)= 1777.4762020 grad= 9.2576312 ANGL= 43.4451324 |
| BOND= 0.7498605 CDIH= 85.4907266 HBDA= 2.5209509 |
| IMPR= 234.2782565 VDW= 803.8274462 eefxpot= 0.0000000 |
| hbond= 4.8396051 noe= 596.6975719 tDB= 5.6266520 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step= 6000 ---- time= 53.871 ---- delta_t= 0.0082835 --*
| E(kin)+E(poten)= 4234.690 E(kin)= 2425.714 temperature= 3533.068 |
| E(poten)= 1808.9757170 grad= 7.7121413 ANGL= 23.0854344 |
| BOND= 3.6704343 CDIH= 73.5208885 HBDA= 2.0452213 |
| IMPR= 181.9661367 VDW= 889.8148057 eefxpot= 0.0000000 |
| hbond= 3.6721216 noe= 625.5557368 tDB= 5.6449376 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step= 8000 ---- time= 71.468 ---- delta_t= 0.0077613 --*
| E(kin)+E(poten)= 4299.914 E(kin)= 2411.607 temperature= 3512.520 |
| E(poten)= 1888.3069312 grad= 6.0043302 ANGL= 26.7158356 |
| BOND= 0.2180552 CDIH= 35.5753471 HBDA= 2.5866661 |
| IMPR= 139.0058383 VDW= 919.8286329 eefxpot= 0.0000000 |
| hbond= 1.9555956 noe= 756.7999940 tDB= 5.6209664 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step= 10000 ---- time= 88.925 ---- delta_t= 0.0083935 --*
| E(kin)+E(poten)= 4116.454 E(kin)= 2397.402 temperature= 3491.831 |
| E(poten)= 1719.0516919 grad= 7.9325028 ANGL= 48.8710459 |
| BOND= 2.2795759 CDIH= 38.9932540 HBDA= 1.7393012 |
| IMPR= 136.3860928 VDW= 786.7234607 eefxpot= 0.0000000 |
| hbond= 10.0093237 noe= 688.3950806 tDB= 5.6545570 |
*------------------------------------------------------------------------------*
ponderosax.py(271): protocol.initDynamics(dyn,potList=potList,bathTemp=init_t,
ponderosax.py(272): finalTime=40,numSteps=400,printInterval=200)
ponderosax.py(273): protocol.initNBond()
ponderosax.py(274): dyn.setETolerance( init_t/100 )
ponderosax.py(275): dyn.run()
*--- Dynamics ---- step= 0 ---- time= 0 ---- delta_t= 0.001 --*
| E(kin)+E(poten)= 117061.592 E(kin)= 2397.402 temperature= 3491.831 |
| E(poten)=114664.1896101 grad= 141.5093239 ANGL= 48.8710459 |
| BOND= 2.2795759 CDIH= 38.9932540 HBDA= 1.7393012 |
| IMPR= 136.3860928 VDW=113731.8613789 eefxpot= 0.0000000 |
| hbond= 10.0093237 noe= 688.3950806 tDB= 5.6545570 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step= 200 ---- time= 0.75051 ---- delta_t= 0.0091033 --*
| E(kin)+E(poten)= 12058.582 E(kin)= 2589.317 temperature= 3771.356 |
| E(poten)= 9469.2652529 grad= 39.3124850 ANGL= 24.4099541 |
| BOND= 7.2457866 CDIH= 376.6640237 HBDA= 0.0000000 |
| IMPR= 874.5323067 VDW= 6801.3096031 eefxpot= 0.0000000 |
| hbond= 68.3904071 noe= 1311.4170759 tDB= 5.2960959 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step= 400 ---- time= 2.8453 ---- delta_t= 0.0084781 --*
| E(kin)+E(poten)= 10500.376 E(kin)= 2395.112 temperature= 3488.495 |
| E(poten)= 8105.2648249 grad= 35.0808401 ANGL= 22.1775660 |
| BOND= 3.7950192 CDIH= 231.9563925 HBDA= 0.4282877 |
| IMPR= 723.1423495 VDW= 5254.0280611 eefxpot= 0.0000000 |
| hbond= 22.3561563 noe= 1842.1018028 tDB= 5.2791899 |
*------------------------------------------------------------------------------*
ponderosax.py(278): InitialParams( rampedParams )
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
ponderosax.py(281): protocol.initDynamics(dyn,potList=potList,bathTemp=init_t,initVelocities=1,
ponderosax.py(282): finalTime=30,numSteps=30000,printInterval=2000)
ponderosax.py(283): dyn.setETolerance( init_t/100 )
ponderosax.py(284): dyn.run()
*--- Dynamics ---- step= 0 ---- time= 0 ---- delta_t= 0.001 --*
| E(kin)+E(poten)= 4792.345 E(kin)= 2234.160 temperature= 3254.068 |
| E(poten)= 2558.1847762 grad= 14.3589147 ANGL= 22.1775660 |
| BOND= 3.7950192 CDIH= 231.9563925 HBDA= 0.4282877 |
| IMPR= 723.1423495 VDW= 0.0000000 eefxpot= -293.0519876 |
| hbond= 22.3561563 noe= 1842.1018028 tDB= 5.2791899 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step= 2000 ---- time= 19.443 ---- delta_t= 0.011026 --*
| E(kin)+E(poten)= 3789.041 E(kin)= 2429.340 temperature= 3538.349 |
| E(poten)= 1359.7003388 grad= 10.7919491 ANGL= 32.2548981 |
| BOND= 6.9229713 CDIH= 104.8313585 HBDA= 0.9697797 |
| IMPR= 318.6123466 VDW= 0.0000000 eefxpot= -60.5297248 |
| hbond= 0.6931758 noe= 950.4939684 tDB= 5.4515653 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step= 3156 ---- time= 30.002 ---- delta_t= 0.010025 --*
| E(kin)+E(poten)= 4459.385 E(kin)= 2451.679 temperature= 3570.886 |
| E(poten)= 2007.7053873 grad= 12.6243393 ANGL= 34.0809895 |
| BOND= 9.1720311 CDIH= 158.3578166 HBDA= 1.1921215 |
| IMPR= 388.8728947 VDW= 0.0000000 eefxpot= 4.8144721 |
| hbond= 7.7471458 noe= 1397.9768032 tDB= 5.4911128 |
*------------------------------------------------------------------------------*
ponderosax.py(287): InitialParams( rampedParams )
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
ponderosax.py(290): protocol.initDynamics(dyn,potList=potList,
ponderosax.py(291): finalTime=0.4,numSteps=200,printInterval=200)
ponderosax.py(294): cool.run()
AnnealLoop: current temperature: 3500.00
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step= 0 ---- time= 0 ---- delta_t= 0.001 --*
| E(kin)+E(poten)= 4459.385 E(kin)= 2451.679 temperature= 3570.886 |
| E(poten)= 2007.7053873 grad= 12.6243393 ANGL= 34.0809895 |
| BOND= 9.1720311 CDIH= 158.3578166 HBDA= 1.1921215 |
| IMPR= 388.8728947 VDW= 0.0000000 eefxpot= 4.8144721 |
| hbond= 7.7471458 noe= 1397.9768032 tDB= 5.4911128 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step= 113 ---- time= 0.40175 ---- delta_t= 0.0047581 --*
| E(kin)+E(poten)= 4493.360 E(kin)= 2391.221 temperature= 3482.828 |
| E(poten)= 2102.1390462 grad= 14.3841407 ANGL= 61.8385684 |
| BOND= 5.3043430 CDIH= 154.4310902 HBDA= 0.6686039 |
| IMPR= 389.3585559 VDW= 0.0000000 eefxpot= 74.5901270 |
| hbond= 10.2666663 noe= 1400.2496768 tDB= 5.4314147 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 3487.50
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step= 0 ---- time= 0 ---- delta_t= 0.0047581 --*
| E(kin)+E(poten)= 4511.266 E(kin)= 2391.221 temperature= 3482.828 |
| E(poten)= 2120.0455632 grad= 14.4354627 ANGL= 62.0427285 |
| BOND= 5.3043430 CDIH= 154.4310902 HBDA= 0.6686039 |
| IMPR= 392.5968510 VDW= 0.0000000 eefxpot= 75.2104931 |
| hbond= 10.2666663 noe= 1413.9567209 tDB= 5.5680664 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step= 80 ---- time= 0.40209 ---- delta_t= 0.0057446 --*
| E(kin)+E(poten)= 4518.217 E(kin)= 2399.310 temperature= 3494.610 |
| E(poten)= 2118.9072155 grad= 13.0197511 ANGL= 32.9350394 |
| BOND= 14.3111465 CDIH= 131.4309347 HBDA= 8.5097513 |
| IMPR= 413.1199103 VDW= 0.0000000 eefxpot= 88.9847176 |
| hbond= 16.6829632 noe= 1407.4006293 tDB= 5.5321230 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 3475.00
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step= 0 ---- time= 0 ---- delta_t= 0.0057446 --*
| E(kin)+E(poten)= 4536.418 E(kin)= 2399.310 temperature= 3494.610 |
| E(poten)= 2137.1076391 grad= 13.0622516 ANGL= 33.0437696 |
| BOND= 14.3111465 CDIH= 131.4309347 HBDA= 8.5097513 |
| IMPR= 416.5557580 VDW= 0.0000000 eefxpot= 89.7247883 |
| hbond= 16.6829632 noe= 1421.1772218 tDB= 5.6713057 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step= 83 ---- time= 0.4009 ---- delta_t= 0.0043342 --*
| E(kin)+E(poten)= 4574.621 E(kin)= 2374.683 temperature= 3458.741 |
| E(poten)= 2199.9372233 grad= 12.7407946 ANGL= 51.0979112 |
| BOND= 1.1283558 CDIH= 144.7242536 HBDA= 5.1322388 |
| IMPR= 485.3748654 VDW= 0.0000000 eefxpot= 81.4981405 |
| hbond= 15.4587911 noe= 1409.7423406 tDB= 5.7803265 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 3462.50
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step= 0 ---- time= 0 ---- delta_t= 0.0043342 --*
| E(kin)+E(poten)= 4593.449 E(kin)= 2374.683 temperature= 3458.741 |
| E(poten)= 2218.7659292 grad= 12.7876550 ANGL= 51.2666066 |
| BOND= 1.1283558 CDIH= 144.7242536 HBDA= 5.1322388 |
| IMPR= 489.4117669 VDW= 0.0000000 eefxpot= 82.1759671 |
| hbond= 15.4587911 noe= 1423.5421924 tDB= 5.9257571 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step= 86 ---- time= 0.40453 ---- delta_t= 0.0057811 --*
| E(kin)+E(poten)= 4519.445 E(kin)= 2390.734 temperature= 3482.119 |
| E(poten)= 2128.7111277 grad= 12.9574415 ANGL= 49.8666696 |
| BOND= 11.4232910 CDIH= 132.4733221 HBDA= 2.2802360 |
| IMPR= 409.6656619 VDW= 0.0000000 eefxpot= 78.2829595 |
| hbond= 12.9515217 noe= 1425.8341482 tDB= 5.9333177 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 3450.00
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step= 0 ---- time= 0 ---- delta_t= 0.0057811 --*
| E(kin)+E(poten)= 4537.775 E(kin)= 2390.734 temperature= 3482.119 |
| E(poten)= 2147.0407500 grad= 13.0014738 ANGL= 50.0313016 |
| BOND= 11.4232910 CDIH= 132.4733221 HBDA= 2.2802360 |
| IMPR= 413.0731519 VDW= 0.0000000 eefxpot= 78.9340963 |
| hbond= 12.9515217 noe= 1439.7912332 tDB= 6.0825961 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step= 70 ---- time= 0.40078 ---- delta_t= 0.0056305 --*
| E(kin)+E(poten)= 4599.426 E(kin)= 2376.247 temperature= 3461.018 |
| E(poten)= 2223.1790353 grad= 13.9089995 ANGL= 39.4861749 |
| BOND= 7.9642998 CDIH= 154.9621597 HBDA= 1.2876243 |
| IMPR= 443.7658099 VDW= 0.0000000 eefxpot= 110.5695774 |
| hbond= 14.7278704 noe= 1444.3265389 tDB= 6.0889801 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 3437.50
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step= 0 ---- time= 0 ---- delta_t= 0.0056305 --*
| E(kin)+E(poten)= 4618.457 E(kin)= 2376.247 temperature= 3461.018 |
| E(poten)= 2242.2107882 grad= 13.9558000 ANGL= 39.6165360 |
| BOND= 7.9642998 CDIH= 154.9621597 HBDA= 1.2876243 |
| IMPR= 447.4565387 VDW= 0.0000000 eefxpot= 111.4891667 |
| hbond= 14.7278704 noe= 1458.4644178 tDB= 6.2421749 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step= 75 ---- time= 0.40048 ---- delta_t= 0.0057037 --*
| E(kin)+E(poten)= 4716.420 E(kin)= 2374.522 temperature= 3458.506 |
| E(poten)= 2341.8983157 grad= 14.7280240 ANGL= 62.2285280 |
| BOND= 1.8015780 CDIH= 174.0702861 HBDA= 7.9183235 |
| IMPR= 516.7117264 VDW= 0.0000000 eefxpot= 85.0079141 |
| hbond= 19.5799215 noe= 1468.3789695 tDB= 6.2010687 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 3425.00
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step= 0 ---- time= 0 ---- delta_t= 0.0057037 --*
| E(kin)+E(poten)= 4736.160 E(kin)= 2374.522 temperature= 3458.506 |
| E(poten)= 2361.6383247 grad= 14.7849263 ANGL= 62.4339841 |
| BOND= 1.8015780 CDIH= 174.0702861 HBDA= 7.9183235 |
| IMPR= 521.0093826 VDW= 0.0000000 eefxpot= 85.7149520 |
| hbond= 19.5799215 noe= 1482.7528142 tDB= 6.3570828 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step= 72 ---- time= 0.40125 ---- delta_t= 0.0056935 --*
| E(kin)+E(poten)= 4680.872 E(kin)= 2376.101 temperature= 3460.806 |
| E(poten)= 2304.7709929 grad= 14.2131745 ANGL= 33.2085655 |
| BOND= 4.8140849 CDIH= 195.9196857 HBDA= 0.0270050 |
| IMPR= 486.3859708 VDW= 0.0000000 eefxpot= 79.3992498 |
| hbond= 6.6051511 noe= 1492.0735087 tDB= 6.3377714 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 3412.50
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step= 0 ---- time= 0 ---- delta_t= 0.0056935 --*
| E(kin)+E(poten)= 4700.452 E(kin)= 2376.101 temperature= 3460.806 |
| E(poten)= 2324.3509394 grad= 14.2656534 ANGL= 33.3181974 |
| BOND= 4.8140849 CDIH= 195.9196857 HBDA= 0.0270050 |
| IMPR= 490.4308875 VDW= 0.0000000 eefxpot= 80.0595553 |
| hbond= 6.6051511 noe= 1506.6791487 tDB= 6.4972237 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step= 73 ---- time= 0.40048 ---- delta_t= 0.0060923 --*
| E(kin)+E(poten)= 4635.579 E(kin)= 2337.746 temperature= 3404.942 |
| E(poten)= 2297.8330287 grad= 13.9475075 ANGL= 57.6553563 |
| BOND= 8.0950193 CDIH= 190.7203531 HBDA= 0.5231765 |
| IMPR= 433.9632258 VDW= 0.0000000 eefxpot= 42.3861462 |
| hbond= 3.9745603 noe= 1553.9918850 tDB= 6.5233062 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 3400.00
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step= 0 ---- time= 0 ---- delta_t= 0.0060923 --*
| E(kin)+E(poten)= 4655.107 E(kin)= 2337.746 temperature= 3404.942 |
| E(poten)= 2317.3611597 grad= 13.9913796 ANGL= 57.8457022 |
| BOND= 8.0950193 CDIH= 190.7203531 HBDA= 0.5231765 |
| IMPR= 437.5727198 VDW= 0.0000000 eefxpot= 42.7386935 |
| hbond= 3.9745603 noe= 1569.2035046 tDB= 6.6874305 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step= 66 ---- time= 0.4042 ---- delta_t= 0.0061147 --*
| E(kin)+E(poten)= 4603.219 E(kin)= 2344.737 temperature= 3415.124 |
| E(poten)= 2258.4819265 grad= 12.9884267 ANGL= 23.1770811 |
| BOND= 1.6213055 CDIH= 177.4903323 HBDA= 1.8240897 |
| IMPR= 453.5426768 VDW= 0.0000000 eefxpot= 38.7968111 |
| hbond= 16.2545035 noe= 1539.0434213 tDB= 6.7317052 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 3387.50
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step= 0 ---- time= 0 ---- delta_t= 0.0061147 --*
| E(kin)+E(poten)= 4622.625 E(kin)= 2344.737 temperature= 3415.124 |
| E(poten)= 2277.8878834 grad= 13.0286242 ANGL= 23.2536011 |
| BOND= 1.6213055 CDIH= 177.4903323 HBDA= 1.8240897 |
| IMPR= 457.3148912 VDW= 0.0000000 eefxpot= 39.1194928 |
| hbond= 16.2545035 noe= 1554.1085989 tDB= 6.9010685 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step= 68 ---- time= 0.40353 ---- delta_t= 0.0054794 --*
| E(kin)+E(poten)= 4609.793 E(kin)= 2311.413 temperature= 3366.588 |
| E(poten)= 2298.3795455 grad= 15.0857742 ANGL= 52.7660598 |
| BOND= 0.7802820 CDIH= 203.1118436 HBDA= 1.1208104 |
| IMPR= 386.1779165 VDW= 0.0000000 eefxpot= 158.1228796 |
| hbond= 10.7935589 noe= 1478.6479259 tDB= 6.8582688 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 3375.00
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step= 0 ---- time= 0 ---- delta_t= 0.0054794 --*
| E(kin)+E(poten)= 4629.141 E(kin)= 2311.413 temperature= 3366.588 |
| E(poten)= 2317.7279570 grad= 15.1378165 ANGL= 52.9402591 |
| BOND= 0.7802820 CDIH= 203.1118436 HBDA= 1.1208104 |
| IMPR= 389.3898738 VDW= 0.0000000 eefxpot= 159.4380349 |
| hbond= 10.7935589 noe= 1493.1224763 tDB= 7.0308181 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step= 72 ---- time= 0.40303 ---- delta_t= 0.0057676 --*
| E(kin)+E(poten)= 4509.373 E(kin)= 2297.511 temperature= 3346.338 |
| E(poten)= 2211.8622712 grad= 14.1760335 ANGL= 28.4565141 |
| BOND= 8.7600029 CDIH= 168.6765248 HBDA= 0.6809157 |
| IMPR= 441.0365837 VDW= 0.0000000 eefxpot= 98.7831709 |
| hbond= 0.4836064 noe= 1457.9038679 tDB= 7.0810848 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 3362.50
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step= 0 ---- time= 0 ---- delta_t= 0.0057676 --*
| E(kin)+E(poten)= 4528.405 E(kin)= 2297.511 temperature= 3346.338 |
| E(poten)= 2230.8946440 grad= 14.2178206 ANGL= 28.5504666 |
| BOND= 8.7600029 CDIH= 168.6765248 HBDA= 0.6809157 |
| IMPR= 444.7046013 VDW= 0.0000000 eefxpot= 99.6047318 |
| hbond= 0.4836064 noe= 1472.1745527 tDB= 7.2592420 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step= 68 ---- time= 0.40331 ---- delta_t= 0.0074489 --*
| E(kin)+E(poten)= 4644.857 E(kin)= 2267.592 temperature= 3302.761 |
| E(poten)= 2377.2652837 grad= 15.0488181 ANGL= 47.5565254 |
| BOND= 19.3290838 CDIH= 198.9885535 HBDA= 7.5048775 |
| IMPR= 396.9438786 VDW= 0.0000000 eefxpot= 220.1817368 |
| hbond= 7.5848782 noe= 1471.9566676 tDB= 7.2190823 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 3350.00
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step= 0 ---- time= 0 ---- delta_t= 0.0074489 --*
| E(kin)+E(poten)= 4664.737 E(kin)= 2267.592 temperature= 3302.761 |
| E(poten)= 2397.1450932 grad= 15.0988806 ANGL= 47.7135266 |
| BOND= 19.3290838 CDIH= 198.9885535 HBDA= 7.5048775 |
| IMPR= 400.2451339 VDW= 0.0000000 eefxpot= 222.0129179 |
| hbond= 7.5848782 noe= 1486.3654134 tDB= 7.4007084 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step= 62 ---- time= 0.40005 ---- delta_t= 0.0078454 --*
| E(kin)+E(poten)= 4648.553 E(kin)= 2332.716 temperature= 3397.615 |
| E(poten)= 2315.8366615 grad= 14.5385298 ANGL= 33.1716602 |
| BOND= 0.8876163 CDIH= 190.0237237 HBDA= 1.9721369 |
| IMPR= 460.4931937 VDW= 0.0000000 eefxpot= 166.4926902 |
| hbond= 11.0890217 noe= 1444.3260056 tDB= 7.3806131 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 3337.50
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step= 0 ---- time= 0 ---- delta_t= 0.0078454 --*
| E(kin)+E(poten)= 4668.201 E(kin)= 2332.716 temperature= 3397.615 |
| E(poten)= 2335.4850732 grad= 14.5979435 ANGL= 33.2811701 |
| BOND= 0.8876163 CDIH= 190.0237237 HBDA= 1.9721369 |
| IMPR= 464.3234832 VDW= 0.0000000 eefxpot= 167.8775428 |
| hbond= 11.0890217 noe= 1458.4640749 tDB= 7.5663035 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step= 60 ---- time= 0.40466 ---- delta_t= 0.0073728 --*
| E(kin)+E(poten)= 4478.887 E(kin)= 2247.373 temperature= 3273.312 |
| E(poten)= 2231.5146547 grad= 14.9594567 ANGL= 39.3499033 |
| BOND= 24.8616379 CDIH= 156.8709607 HBDA= 8.7653936 |
| IMPR= 448.9977232 VDW= 0.0000000 eefxpot= 129.4556185 |
| hbond= 7.5164906 noe= 1408.1403007 tDB= 7.5566262 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 3325.00
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step= 0 ---- time= 0 ---- delta_t= 0.0073728 --*
| E(kin)+E(poten)= 4497.802 E(kin)= 2247.373 temperature= 3273.312 |
| E(poten)= 2250.4296424 grad= 15.0113714 ANGL= 39.4798156 |
| BOND= 24.8616379 CDIH= 156.8709607 HBDA= 8.7653936 |
| IMPR= 452.7318250 VDW= 0.0000000 eefxpot= 130.5322397 |
| hbond= 7.5164906 noe= 1421.9245311 tDB= 7.7467483 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step= 62 ---- time= 0.40368 ---- delta_t= 0.0056371 --*
| E(kin)+E(poten)= 4484.479 E(kin)= 2290.616 temperature= 3336.296 |
| E(poten)= 2193.8637764 grad= 13.1215112 ANGL= 24.6721337 |
| BOND= 5.3517978 CDIH= 152.5362423 HBDA= 7.4264698 |
| IMPR= 467.0788134 VDW= 0.0000000 eefxpot= 93.9108082 |
| hbond= 3.7591045 noe= 1431.4325618 tDB= 7.6958450 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 3312.50
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step= 0 ---- time= 0 ---- delta_t= 0.0056371 --*
| E(kin)+E(poten)= 4503.432 E(kin)= 2290.616 temperature= 3336.296 |
| E(poten)= 2212.8167371 grad= 13.1738099 ANGL= 24.7535908 |
| BOND= 5.3517978 CDIH= 152.5362423 HBDA= 7.4264698 |
| IMPR= 470.9636916 VDW= 0.0000000 eefxpot= 94.6919013 |
| hbond= 3.7591045 noe= 1445.4444741 tDB= 7.8894650 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step= 63 ---- time= 0.40448 ---- delta_t= 0.0080425 --*
| E(kin)+E(poten)= 4563.907 E(kin)= 2290.654 temperature= 3336.351 |
| E(poten)= 2273.2532380 grad= 14.2022931 ANGL= 49.9925969 |
| BOND= 8.9926870 CDIH= 154.8950845 HBDA= 5.7649760 |
| IMPR= 547.5750240 VDW= 0.0000000 eefxpot= 59.9630139 |
| hbond= 9.9718747 noe= 1428.1790215 tDB= 7.9189596 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 3300.00
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step= 0 ---- time= 0 ---- delta_t= 0.0080425 --*
| E(kin)+E(poten)= 4583.304 E(kin)= 2290.654 temperature= 3336.351 |
| E(poten)= 2292.6505739 grad= 14.2532865 ANGL= 50.1576437 |
| BOND= 8.9926870 CDIH= 154.8950845 HBDA= 5.7649760 |
| IMPR= 552.1290897 VDW= 0.0000000 eefxpot= 60.4617136 |
| hbond= 9.9718747 noe= 1442.1593081 tDB= 8.1181966 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step= 69 ---- time= 0.40297 ---- delta_t= 0.006546 --*
| E(kin)+E(poten)= 4540.816 E(kin)= 2286.339 temperature= 3330.067 |
| E(poten)= 2254.4764853 grad= 13.7083241 ANGL= 32.8936755 |
| BOND= 7.9847143 CDIH= 150.7212158 HBDA= 13.6320392 |
| IMPR= 515.2952359 VDW= 0.0000000 eefxpot= 158.6979108 |
| hbond= 11.0025459 noe= 1356.1399947 tDB= 8.1091535 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 3287.50
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step= 0 ---- time= 0 ---- delta_t= 0.006546 --*
| E(kin)+E(poten)= 4560.009 E(kin)= 2286.339 temperature= 3330.067 |
| E(poten)= 2273.6696056 grad= 13.7653257 ANGL= 33.0022730 |
| BOND= 7.9847143 CDIH= 150.7212158 HBDA= 13.6320392 |
| IMPR= 519.5811447 VDW= 0.0000000 eefxpot= 160.0178624 |
| hbond= 11.0025459 noe= 1369.4146370 tDB= 8.3131734 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step= 59 ---- time= 0.40553 ---- delta_t= 0.0086611 --*
| E(kin)+E(poten)= 4476.381 E(kin)= 2229.455 temperature= 3247.215 |
| E(poten)= 2246.9259437 grad= 15.4579651 ANGL= 26.1690718 |
| BOND= 5.8734115 CDIH= 204.6396215 HBDA= 8.2944643 |
| IMPR= 482.6683647 VDW= 0.0000000 eefxpot= 93.5881572 |
| hbond= 20.9082803 noe= 1396.6192814 tDB= 8.1652911 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 3275.00
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step= 0 ---- time= 0 ---- delta_t= 0.0086611 --*
| E(kin)+E(poten)= 4495.137 E(kin)= 2229.455 temperature= 3247.215 |
| E(poten)= 2265.6817270 grad= 15.5094443 ANGL= 26.2554685 |
| BOND= 5.8734115 CDIH= 204.6396215 HBDA= 8.2944643 |
| IMPR= 486.6824916 VDW= 0.0000000 eefxpot= 94.3664861 |
| hbond= 20.9082803 noe= 1410.2907773 tDB= 8.3707260 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step= 55 ---- time= 0.40114 ---- delta_t= 0.0084259 --*
| E(kin)+E(poten)= 4410.590 E(kin)= 2240.015 temperature= 3262.595 |
| E(poten)= 2170.5747281 grad= 13.4229001 ANGL= 60.6133460 |
| BOND= 4.3341000 CDIH= 151.7533639 HBDA= 5.9657899 |
| IMPR= 441.8814841 VDW= 0.0000000 eefxpot= 106.7078667 |
| hbond= 16.6053826 noe= 1374.1232212 tDB= 8.5901737 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 3262.50
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step= 0 ---- time= 0 ---- delta_t= 0.0084259 --*
| E(kin)+E(poten)= 4429.020 E(kin)= 2240.015 temperature= 3262.595 |
| E(poten)= 2189.0051600 grad= 13.4781254 ANGL= 60.8134581 |
| BOND= 4.3341000 CDIH= 151.7533639 HBDA= 5.9657899 |
| IMPR= 445.5569301 VDW= 0.0000000 eefxpot= 107.5954327 |
| hbond= 16.6053826 noe= 1387.5744083 tDB= 8.8062944 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step= 52 ---- time= 0.40325 ---- delta_t= 0.0094265 --*
| E(kin)+E(poten)= 4381.710 E(kin)= 2266.591 temperature= 3301.304 |
| E(poten)= 2115.1188812 grad= 12.1440644 ANGL= 30.3639328 |
| BOND= 4.2539729 CDIH= 153.5388821 HBDA= 4.9417742 |
| IMPR= 433.6760026 VDW= 0.0000000 eefxpot= 51.7636744 |
| hbond= 18.0682639 noe= 1409.6912878 tDB= 8.8210905 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 3250.00
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step= 0 ---- time= 0 ---- delta_t= 0.0094265 --*
| E(kin)+E(poten)= 4399.869 E(kin)= 2266.591 temperature= 3301.304 |
| E(poten)= 2133.2774062 grad= 12.1874012 ANGL= 30.4641760 |
| BOND= 4.2539729 CDIH= 153.5388821 HBDA= 4.9417742 |
| IMPR= 437.2827131 VDW= 0.0000000 eefxpot= 52.1941723 |
| hbond= 18.0682639 noe= 1423.4904279 tDB= 9.0430237 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step= 56 ---- time= 0.40255 ---- delta_t= 0.0076996 --*
| E(kin)+E(poten)= 4365.134 E(kin)= 2230.034 temperature= 3248.058 |
| E(poten)= 2135.1005775 grad= 13.4816304 ANGL= 28.6438641 |
| BOND= 9.3210745 CDIH= 177.1182699 HBDA= 1.0381613 |
| IMPR= 375.5379120 VDW= 0.0000000 eefxpot= 107.9679535 |
| hbond= 1.3729717 noe= 1425.1251279 tDB= 8.9752425 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 3237.50
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step= 0 ---- time= 0 ---- delta_t= 0.0076996 --*
| E(kin)+E(poten)= 4383.426 E(kin)= 2230.034 temperature= 3248.058 |
| E(poten)= 2153.3923766 grad= 13.5218355 ANGL= 28.7384327 |
| BOND= 9.3210745 CDIH= 177.1182699 HBDA= 1.0381613 |
| IMPR= 378.6614441 VDW= 0.0000000 eefxpot= 108.8659757 |
| hbond= 1.3729717 noe= 1439.0749922 tDB= 9.2010545 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step= 55 ---- time= 0.40031 ---- delta_t= 0.007919 --*
| E(kin)+E(poten)= 4471.117 E(kin)= 2243.051 temperature= 3267.017 |
| E(poten)= 2228.0658782 grad= 14.3239335 ANGL= 40.8271932 |
| BOND= 25.9750709 CDIH= 135.0491628 HBDA= 2.3349932 |
| IMPR= 479.0688973 VDW= 0.0000000 eefxpot= 87.3585481 |
| hbond= 4.9601404 noe= 1443.2151026 tDB= 9.2767697 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 3225.00
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step= 0 ---- time= 0 ---- delta_t= 0.007919 --*
| E(kin)+E(poten)= 4490.323 E(kin)= 2243.051 temperature= 3267.017 |
| E(poten)= 2247.2726224 grad= 14.3740910 ANGL= 40.9619800 |
| BOND= 25.9750709 CDIH= 135.0491628 HBDA= 2.3349932 |
| IMPR= 483.0532877 VDW= 0.0000000 eefxpot= 88.0851045 |
| hbond= 4.9601404 noe= 1457.3427178 tDB= 9.5101653 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step= 60 ---- time= 0.40368 ---- delta_t= 0.006998 --*
| E(kin)+E(poten)= 4344.914 E(kin)= 2187.601 temperature= 3186.254 |
| E(poten)= 2157.3132705 grad= 13.5156612 ANGL= 45.7424226 |
| BOND= 18.4289752 CDIH= 119.8168741 HBDA= 0.0000000 |
| IMPR= 453.7570912 VDW= 0.0000000 eefxpot= 72.9263165 |
| hbond= 13.7114067 noe= 1423.4664258 tDB= 9.4637584 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 3212.50
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step= 0 ---- time= 0 ---- delta_t= 0.006998 --*
| E(kin)+E(poten)= 4363.617 E(kin)= 2187.601 temperature= 3186.254 |
| E(poten)= 2176.0162842 grad= 13.5642962 ANGL= 45.8934394 |
| BOND= 18.4289752 CDIH= 119.8168741 HBDA= 0.0000000 |
| IMPR= 457.5308463 VDW= 0.0000000 eefxpot= 73.5328217 |
| hbond= 13.7114067 noe= 1437.4000601 tDB= 9.7018606 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step= 61 ---- time= 0.40199 ---- delta_t= 0.0070742 --*
| E(kin)+E(poten)= 4404.053 E(kin)= 2182.738 temperature= 3179.172 |
| E(poten)= 2221.3140457 grad= 14.4638198 ANGL= 54.6360512 |
| BOND= 16.8201649 CDIH= 185.6841478 HBDA= 0.3887658 |
| IMPR= 422.9909804 VDW= 0.0000000 eefxpot= 57.7357815 |
| hbond= 34.4779234 noe= 1438.8996423 tDB= 9.6805884 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 3200.00
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step= 0 ---- time= 0 ---- delta_t= 0.0070742 --*
| E(kin)+E(poten)= 4422.561 E(kin)= 2182.738 temperature= 3179.172 |
| E(poten)= 2239.8220428 grad= 14.5079266 ANGL= 54.8164316 |
| BOND= 16.8201649 CDIH= 185.6841478 HBDA= 0.3887658 |
| IMPR= 426.5092158 VDW= 0.0000000 eefxpot= 58.2159999 |
| hbond= 34.4779234 noe= 1452.9852476 tDB= 9.9241460 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step= 63 ---- time= 0.40281 ---- delta_t= 0.0063317 --*
| E(kin)+E(poten)= 4439.429 E(kin)= 2194.277 temperature= 3195.978 |
| E(poten)= 2245.1521777 grad= 15.1665893 ANGL= 36.7672229 |
| BOND= 1.9293414 CDIH= 237.5300344 HBDA= 5.2267096 |
| IMPR= 455.1854729 VDW= 0.0000000 eefxpot= 78.9596971 |
| hbond= 2.8861623 noe= 1416.7018348 tDB= 9.9657023 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 3187.50
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step= 0 ---- time= 0 ---- delta_t= 0.0063317 --*
| E(kin)+E(poten)= 4458.111 E(kin)= 2194.277 temperature= 3195.978 |
| E(poten)= 2263.8340495 grad= 15.2160199 ANGL= 36.8886007 |
| BOND= 1.9293414 CDIH= 237.5300344 HBDA= 5.2267096 |
| IMPR= 458.9712257 VDW= 0.0000000 eefxpot= 79.6164006 |
| hbond= 2.8861623 noe= 1430.5691415 tDB= 10.2164333 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step= 63 ---- time= 0.40012 ---- delta_t= 0.0068689 --*
| E(kin)+E(poten)= 4354.639 E(kin)= 2189.625 temperature= 3189.203 |
| E(poten)= 2165.0140661 grad= 13.1405448 ANGL= 57.3577618 |
| BOND= 3.1512184 CDIH= 136.1340580 HBDA= 0.5449106 |
| IMPR= 471.8925238 VDW= 0.0000000 eefxpot= 25.0478748 |
| hbond= 10.4182621 noe= 1450.1958976 tDB= 10.2715589 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 3175.00
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step= 0 ---- time= 0 ---- delta_t= 0.0068689 --*
| E(kin)+E(poten)= 4373.416 E(kin)= 2189.625 temperature= 3189.203 |
| E(poten)= 2183.7908039 grad= 13.1916903 ANGL= 57.5471250 |
| BOND= 3.1512184 CDIH= 136.1340580 HBDA= 0.5449106 |
| IMPR= 475.8174647 VDW= 0.0000000 eefxpot= 25.2562092 |
| hbond= 10.4182621 noe= 1464.3915720 tDB= 10.5299839 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step= 64 ---- time= 0.40132 ---- delta_t= 0.0052987 --*
| E(kin)+E(poten)= 4287.525 E(kin)= 2179.950 temperature= 3175.111 |
| E(poten)= 2107.5743068 grad= 13.5983493 ANGL= 59.4747298 |
| BOND= 0.9238818 CDIH= 170.8349406 HBDA= 4.7481385 |
| IMPR= 416.1481050 VDW= 0.0000000 eefxpot= -16.3885118 |
| hbond= 22.3911958 noe= 1439.0896973 tDB= 10.3521300 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 3162.50
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step= 0 ---- time= 0 ---- delta_t= 0.0052987 --*
| E(kin)+E(poten)= 4305.393 E(kin)= 2179.950 temperature= 3175.111 |
| E(poten)= 2125.4429911 grad= 13.6475189 ANGL= 59.6710910 |
| BOND= 0.9238818 CDIH= 170.8349406 HBDA= 4.7481385 |
| IMPR= 419.6090270 VDW= 0.0000000 eefxpot= -16.5248079 |
| hbond= 22.3911958 noe= 1453.1769429 tDB= 10.6125816 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step= 66 ---- time= 0.40297 ---- delta_t= 0.0081377 --*
| E(kin)+E(poten)= 4269.639 E(kin)= 2153.473 temperature= 3136.546 |
| E(poten)= 2116.1658895 grad= 13.6613928 ANGL= 49.2908056 |
| BOND= 13.4797884 CDIH= 113.1385727 HBDA= 3.3725621 |
| IMPR= 381.6493919 VDW= 0.0000000 eefxpot= 85.4174328 |
| hbond= 26.8624032 noe= 1432.3162923 tDB= 10.6386405 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 3150.00
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step= 0 ---- time= 0 ---- delta_t= 0.0081377 --*
| E(kin)+E(poten)= 4287.974 E(kin)= 2153.473 temperature= 3136.546 |
| E(poten)= 2134.5015794 grad= 13.7199531 ANGL= 49.4535379 |
| BOND= 13.4797884 CDIH= 113.1385727 HBDA= 3.3725621 |
| IMPR= 384.8237738 VDW= 0.0000000 eefxpot= 86.1278952 |
| hbond= 26.8624032 noe= 1446.3367441 tDB= 10.9063020 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step= 60 ---- time= 0.40201 ---- delta_t= 0.0062406 --*
| E(kin)+E(poten)= 4289.938 E(kin)= 2184.961 temperature= 3182.410 |
| E(poten)= 2104.9769852 grad= 13.8769955 ANGL= 37.1304940 |
| BOND= 24.5401230 CDIH= 134.4841367 HBDA= 0.1493685 |
| IMPR= 421.0159497 VDW= 0.0000000 eefxpot= 32.4540286 |
| hbond= 30.0309937 noe= 1414.2900782 tDB= 10.8818127 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 3137.50
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step= 0 ---- time= 0 ---- delta_t= 0.0062406 --*
| E(kin)+E(poten)= 4307.951 E(kin)= 2184.961 temperature= 3182.410 |
| E(poten)= 2122.9892921 grad= 13.9312132 ANGL= 37.2530739 |
| BOND= 24.5401230 CDIH= 134.4841367 HBDA= 0.1493685 |
| IMPR= 424.5175910 VDW= 0.0000000 eefxpot= 32.7239528 |
| hbond= 30.0309937 noe= 1428.1344610 tDB= 11.1555915 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step= 61 ---- time= 0.40489 ---- delta_t= 0.0074017 --*
| E(kin)+E(poten)= 4212.579 E(kin)= 2180.758 temperature= 3176.287 |
| E(poten)= 2031.8212444 grad= 13.6780014 ANGL= 45.5816396 |
| BOND= 6.9757979 CDIH= 183.4209144 HBDA= 2.1266655 |
| IMPR= 419.4054311 VDW= 0.0000000 eefxpot= -41.8707807 |
| hbond= 11.2606002 noe= 1393.7545220 tDB= 11.1664543 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 3125.00
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step= 0 ---- time= 0 ---- delta_t= 0.0074017 --*
| E(kin)+E(poten)= 4229.793 E(kin)= 2180.758 temperature= 3176.287 |
| E(poten)= 2049.0355837 grad= 13.7244878 ANGL= 45.7321317 |
| BOND= 6.9757979 CDIH= 183.4209144 HBDA= 2.1266655 |
| IMPR= 422.8936018 VDW= 0.0000000 eefxpot= -42.2190176 |
| hbond= 11.2606002 noe= 1407.3974940 tDB= 11.4473957 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step= 61 ---- time= 0.40683 ---- delta_t= 0.0075724 --*
| E(kin)+E(poten)= 4156.001 E(kin)= 2190.416 temperature= 3190.354 |
| E(poten)= 1965.5848317 grad= 11.9874845 ANGL= 34.1866657 |
| BOND= 5.3729550 CDIH= 88.5464917 HBDA= 0.1443581 |
| IMPR= 488.0548536 VDW= 0.0000000 eefxpot= -1.4054916 |
| hbond= 8.5564692 noe= 1330.8235808 tDB= 11.3049492 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 3112.50
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step= 0 ---- time= 0 ---- delta_t= 0.0075724 --*
| E(kin)+E(poten)= 4173.473 E(kin)= 2190.416 temperature= 3190.354 |
| E(poten)= 1983.0569370 grad= 12.0476783 ANGL= 34.2995286 |
| BOND= 5.3729550 CDIH= 88.5464917 HBDA= 0.1443581 |
| IMPR= 492.1139959 VDW= 0.0000000 eefxpot= -1.4171811 |
| hbond= 8.5564692 noe= 1343.8509455 tDB= 11.5893740 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step= 61 ---- time= 0.40464 ---- delta_t= 0.0070922 --*
| E(kin)+E(poten)= 4041.692 E(kin)= 2112.410 temperature= 3076.739 |
| E(poten)= 1929.2819963 grad= 15.7074242 ANGL= 48.5540453 |
| BOND= 25.6301066 CDIH= 147.6561331 HBDA= 0.2297262 |
| IMPR= 384.4178849 VDW= 0.0000000 eefxpot= 6.0883063 |
| hbond= 9.4652124 noe= 1295.4782725 tDB= 11.7623089 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 3100.00
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step= 0 ---- time= 0 ---- delta_t= 0.0070922 --*
| E(kin)+E(poten)= 4058.078 E(kin)= 2112.410 temperature= 3076.739 |
| E(poten)= 1945.6671875 grad= 15.7558648 ANGL= 48.7143390 |
| BOND= 25.6301066 CDIH= 147.6561331 HBDA= 0.2297262 |
| IMPR= 387.6151746 VDW= 0.0000000 eefxpot= 6.1389441 |
| hbond= 9.4652124 noe= 1308.1593107 tDB= 12.0582407 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step= 60 ---- time= 0.40615 ---- delta_t= 0.0075552 --*
| E(kin)+E(poten)= 4190.924 E(kin)= 2105.694 temperature= 3066.956 |
| E(poten)= 2085.2305033 grad= 15.4269492 ANGL= 47.4521414 |
| BOND= 30.2201363 CDIH= 122.4403354 HBDA= 0.8395898 |
| IMPR= 461.8268276 VDW= 0.0000000 eefxpot= 17.6561866 |
| hbond= 35.7552558 noe= 1356.8502253 tDB= 12.1898050 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 3087.50
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step= 0 ---- time= 0 ---- delta_t= 0.0075552 --*
| E(kin)+E(poten)= 4208.657 E(kin)= 2105.694 temperature= 3066.956 |
| E(poten)= 2102.9633574 grad= 15.4840728 ANGL= 47.6088049 |
| BOND= 30.2201363 CDIH= 122.4403354 HBDA= 0.8395898 |
| IMPR= 465.6677936 VDW= 0.0000000 eefxpot= 17.8030312 |
| hbond= 35.7552558 noe= 1370.1319179 tDB= 12.4964923 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step= 60 ---- time= 0.40452 ---- delta_t= 0.0067144 --*
| E(kin)+E(poten)= 4053.384 E(kin)= 2142.657 temperature= 3120.793 |
| E(poten)= 1910.7264719 grad= 13.3416722 ANGL= 44.3419263 |
| BOND= 8.5962096 CDIH= 96.7580623 HBDA= 1.4598778 |
| IMPR= 439.2198729 VDW= 0.0000000 eefxpot= -71.8938415 |
| hbond= 16.5258317 noe= 1363.4885704 tDB= 12.2299623 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 3075.00
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step= 0 ---- time= 0 ---- delta_t= 0.0067144 --*
| E(kin)+E(poten)= 4070.240 E(kin)= 2142.657 temperature= 3120.793 |
| E(poten)= 1927.5828292 grad= 13.3978383 ANGL= 44.4883170 |
| BOND= 8.5962096 CDIH= 96.7580623 HBDA= 1.4598778 |
| IMPR= 442.8727646 VDW= 0.0000000 eefxpot= -72.4917662 |
| hbond= 16.5258317 noe= 1376.8358719 tDB= 12.5376604 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step= 61 ---- time= 0.40001 ---- delta_t= 0.0067353 --*
| E(kin)+E(poten)= 4037.682 E(kin)= 2109.906 temperature= 3073.091 |
| E(poten)= 1927.7762728 grad= 11.9747789 ANGL= 45.3793973 |
| BOND= 2.1852549 CDIH= 72.8860822 HBDA= 7.7826070 |
| IMPR= 432.7442182 VDW= 0.0000000 eefxpot= -73.5340952 |
| hbond= 10.1574700 noe= 1417.5748299 tDB= 12.6005083 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 3062.50
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step= 0 ---- time= 0 ---- delta_t= 0.0067353 --*
| E(kin)+E(poten)= 4055.013 E(kin)= 2109.906 temperature= 3073.091 |
| E(poten)= 1945.1069635 grad= 12.0313208 ANGL= 45.5292171 |
| BOND= 2.1852549 CDIH= 72.8860822 HBDA= 7.7826070 |
| IMPR= 436.3436091 VDW= 0.0000000 eefxpot= -74.1457219 |
| hbond= 10.1574700 noe= 1431.4509171 tDB= 12.9175281 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step= 73 ---- time= 0.40552 ---- delta_t= 0.0055483 --*
| E(kin)+E(poten)= 4027.687 E(kin)= 2128.960 temperature= 3100.844 |
| E(poten)= 1898.7265385 grad= 13.4467723 ANGL= 35.8132509 |
| BOND= 12.4007282 CDIH= 155.8240142 HBDA= 0.0000000 |
| IMPR= 337.0557880 VDW= 0.0000000 eefxpot= -73.6237630 |
| hbond= 3.6076286 noe= 1414.8338435 tDB= 12.8150481 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 3050.00
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step= 0 ---- time= 0 ---- delta_t= 0.0055483 --*
| E(kin)+E(poten)= 4044.168 E(kin)= 2128.960 temperature= 3100.844 |
| E(poten)= 1915.2080033 grad= 13.4846846 ANGL= 35.9314899 |
| BOND= 12.4007282 CDIH= 155.8240142 HBDA= 0.0000000 |
| IMPR= 339.8591085 VDW= 0.0000000 eefxpot= -74.2360978 |
| hbond= 3.6076286 noe= 1428.6836653 tDB= 13.1374664 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step= 69 ---- time= 0.40503 ---- delta_t= 0.0070693 --*
| E(kin)+E(poten)= 3956.989 E(kin)= 2076.330 temperature= 3024.187 |
| E(poten)= 1880.6590934 grad= 13.5300942 ANGL= 50.5828084 |
| BOND= 11.0829450 CDIH= 153.8464077 HBDA= 1.4901563 |
| IMPR= 368.5370650 VDW= 0.0000000 eefxpot= -113.7067819 |
| hbond= 6.6597761 noe= 1388.9928977 tDB= 13.1738192 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 3037.50
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step= 0 ---- time= 0 ---- delta_t= 0.0070693 --*
| E(kin)+E(poten)= 3973.203 E(kin)= 2076.330 temperature= 3024.187 |
| E(poten)= 1896.8730169 grad= 13.5710133 ANGL= 50.7497993 |
| BOND= 11.0829450 CDIH= 153.8464077 HBDA= 1.4901563 |
| IMPR= 371.6020986 VDW= 0.0000000 eefxpot= -114.6524537 |
| hbond= 6.6597761 noe= 1402.5890232 tDB= 13.5052644 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step= 60 ---- time= 0.40331 ---- delta_t= 0.0063732 --*
| E(kin)+E(poten)= 3975.917 E(kin)= 2089.287 temperature= 3043.060 |
| E(poten)= 1886.6291787 grad= 14.1677056 ANGL= 40.6839050 |
| BOND= 16.3439968 CDIH= 143.0138607 HBDA= 4.9351981 |
| IMPR= 411.8637607 VDW= 0.0000000 eefxpot= -21.1597297 |
| hbond= 0.8375652 noe= 1276.4601817 tDB= 13.6504403 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 3025.00
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step= 0 ---- time= 0 ---- delta_t= 0.0063732 --*
| E(kin)+E(poten)= 3992.139 E(kin)= 2089.287 temperature= 3043.060 |
| E(poten)= 1902.8515477 grad= 14.2159839 ANGL= 40.8182245 |
| BOND= 16.3439968 CDIH= 143.0138607 HBDA= 4.9351981 |
| IMPR= 415.2893752 VDW= 0.0000000 eefxpot= -21.3357226 |
| hbond= 0.8375652 noe= 1288.9551751 tDB= 13.9938747 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step= 70 ---- time= 0.40312 ---- delta_t= 0.0064572 --*
| E(kin)+E(poten)= 3859.921 E(kin)= 2065.631 temperature= 3008.604 |
| E(poten)= 1794.2904252 grad= 13.5517387 ANGL= 46.3984981 |
| BOND= 10.3187415 CDIH= 126.5490963 HBDA= 0.2290696 |
| IMPR= 387.0147199 VDW= 0.0000000 eefxpot= -27.5816881 |
| hbond= 17.2922880 noe= 1220.1147653 tDB= 13.9549345 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 3012.50
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step= 0 ---- time= 0 ---- delta_t= 0.0064572 --*
| E(kin)+E(poten)= 3875.358 E(kin)= 2065.631 temperature= 3008.604 |
| E(poten)= 1809.7275033 grad= 13.6025329 ANGL= 46.5516820 |
| BOND= 10.3187415 CDIH= 126.5490963 HBDA= 0.2290696 |
| IMPR= 390.2333778 VDW= 0.0000000 eefxpot= -27.8110748 |
| hbond= 17.2922880 noe= 1232.0582896 tDB= 14.3060332 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step= 60 ---- time= 0.4006 ---- delta_t= 0.0075013 --*
| E(kin)+E(poten)= 3901.769 E(kin)= 2081.615 temperature= 3031.885 |
| E(poten)= 1820.1544270 grad= 13.0323186 ANGL= 38.1539398 |
| BOND= 5.9529806 CDIH= 128.3174265 HBDA= 5.5618948 |
| IMPR= 423.6907531 VDW= 0.0000000 eefxpot= -35.1790807 |
| hbond= 13.0879092 noe= 1226.1681351 tDB= 14.4004686 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 3000.00
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step= 0 ---- time= 0 ---- delta_t= 0.0075013 --*
| E(kin)+E(poten)= 3917.492 E(kin)= 2081.615 temperature= 3031.885 |
| E(poten)= 1835.8771422 grad= 13.0832922 ANGL= 38.2799009 |
| BOND= 5.9529806 CDIH= 128.3174265 HBDA= 5.5618948 |
| IMPR= 427.2148149 VDW= 0.0000000 eefxpot= -35.4716839 |
| hbond= 13.0879092 noe= 1238.1711270 tDB= 14.7627722 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step= 69 ---- time= 0.40315 ---- delta_t= 0.0063188 --*
| E(kin)+E(poten)= 3798.369 E(kin)= 2060.141 temperature= 3000.608 |
| E(poten)= 1738.2283416 grad= 13.6095138 ANGL= 46.2993539 |
| BOND= 8.9241491 CDIH= 126.4680179 HBDA= 5.9527158 |
| IMPR= 318.4049733 VDW= 0.0000000 eefxpot= -34.2650266 |
| hbond= 25.1652135 noe= 1226.5591184 tDB= 14.7198262 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 2987.50
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step= 0 ---- time= 0 ---- delta_t= 0.0063188 --*
| E(kin)+E(poten)= 3813.262 E(kin)= 2060.141 temperature= 3000.608 |
| E(poten)= 1753.1210820 grad= 13.6567762 ANGL= 46.4522105 |
| BOND= 8.9241491 CDIH= 126.4680179 HBDA= 5.9527158 |
| IMPR= 321.0531891 VDW= 0.0000000 eefxpot= -34.5500133 |
| hbond= 25.1652135 noe= 1238.5654305 tDB= 15.0901688 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step= 64 ---- time= 0.40359 ---- delta_t= 0.006945 --*
| E(kin)+E(poten)= 3862.209 E(kin)= 2038.455 temperature= 2969.022 |
| E(poten)= 1823.7538407 grad= 14.2533176 ANGL= 54.1941331 |
| BOND= 13.9979822 CDIH= 177.4906489 HBDA= 0.0635549 |
| IMPR= 344.7422262 VDW= 0.0000000 eefxpot= -49.8723750 |
| hbond= 16.1537987 noe= 1251.9007809 tDB= 15.0830908 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 2975.00
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step= 0 ---- time= 0 ---- delta_t= 0.006945 --*
| E(kin)+E(poten)= 3877.474 E(kin)= 2038.455 temperature= 2969.022 |
| E(poten)= 1839.0194493 grad= 14.2980724 ANGL= 54.3730453 |
| BOND= 13.9979822 CDIH= 177.4906489 HBDA= 0.0635549 |
| IMPR= 347.6094075 VDW= 0.0000000 eefxpot= -50.2871578 |
| hbond= 16.1537987 noe= 1264.1555979 tDB= 15.4625717 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step= 66 ---- time= 0.40564 ---- delta_t= 0.007324 --*
| E(kin)+E(poten)= 3827.109 E(kin)= 2027.585 temperature= 2953.189 |
| E(poten)= 1799.5247433 grad= 13.1531329 ANGL= 60.7775767 |
| BOND= 1.9952171 CDIH= 147.6954506 HBDA= 0.5087448 |
| IMPR= 366.3490041 VDW= 0.0000000 eefxpot= -57.6330817 |
| hbond= 9.3206898 noe= 1255.1126639 tDB= 15.3984779 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 2962.50
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step= 0 ---- time= 0 ---- delta_t= 0.007324 --*
| E(kin)+E(poten)= 3842.551 E(kin)= 2027.585 temperature= 2953.189 |
| E(poten)= 1814.9662961 grad= 13.2045619 ANGL= 60.9782376 |
| BOND= 1.9952171 CDIH= 147.6954506 HBDA= 0.5087448 |
| IMPR= 369.3958500 VDW= 0.0000000 eefxpot= -58.1124036 |
| hbond= 9.3206898 noe= 1267.3986175 tDB= 15.7858923 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step= 64 ---- time= 0.40195 ---- delta_t= 0.0067694 --*
| E(kin)+E(poten)= 3847.839 E(kin)= 2074.580 temperature= 3021.638 |
| E(poten)= 1773.2593898 grad= 12.7005829 ANGL= 43.6943738 |
| BOND= 5.3397098 CDIH= 157.5571642 HBDA= 8.2208038 |
| IMPR= 306.0905186 VDW= 0.0000000 eefxpot= -9.2746000 |
| hbond= 17.0718861 noe= 1228.5117001 tDB= 16.0478335 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 2950.00
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step= 0 ---- time= 0 ---- delta_t= 0.0067694 --*
| E(kin)+E(poten)= 3862.881 E(kin)= 2074.580 temperature= 3021.638 |
| E(poten)= 1788.3015217 grad= 12.7428142 ANGL= 43.8386232 |
| BOND= 5.3397098 CDIH= 157.5571642 HBDA= 8.2208038 |
| IMPR= 308.6364334 VDW= 0.0000000 eefxpot= -9.3517417 |
| hbond= 17.0718861 noe= 1240.5370569 tDB= 16.4515860 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step= 63 ---- time= 0.40453 ---- delta_t= 0.0070508 --*
| E(kin)+E(poten)= 3907.670 E(kin)= 2015.485 temperature= 2935.566 |
| E(poten)= 1892.1845071 grad= 13.1494958 ANGL= 33.0195145 |
| BOND= 7.4354505 CDIH= 138.9517310 HBDA= 0.9840741 |
| IMPR= 436.9863792 VDW= 0.0000000 eefxpot= -66.9285544 |
| hbond= 10.3477987 noe= 1315.1591137 tDB= 16.2289997 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 2937.50
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step= 0 ---- time= 0 ---- delta_t= 0.0070508 --*
| E(kin)+E(poten)= 3924.138 E(kin)= 2015.485 temperature= 2935.566 |
| E(poten)= 1908.6533932 grad= 13.2080406 ANGL= 33.1285282 |
| BOND= 7.4354505 CDIH= 138.9517310 HBDA= 0.9840741 |
| IMPR= 440.6207869 VDW= 0.0000000 eefxpot= -67.4851980 |
| hbond= 10.3477987 noe= 1328.0329120 tDB= 16.6373097 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step= 59 ---- time= 0.40432 ---- delta_t= 0.007345 --*
| E(kin)+E(poten)= 3834.648 E(kin)= 1983.103 temperature= 2888.403 |
| E(poten)= 1851.5443250 grad= 14.8717679 ANGL= 62.0480173 |
| BOND= 9.8402716 CDIH= 213.6242748 HBDA= 0.0513018 |
| IMPR= 344.7608594 VDW= 0.0000000 eefxpot= -40.8125702 |
| hbond= 7.2330143 noe= 1238.1645774 tDB= 16.6345787 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 2925.00
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step= 0 ---- time= 0 ---- delta_t= 0.007345 --*
| E(kin)+E(poten)= 3849.919 E(kin)= 1983.103 temperature= 2888.403 |
| E(poten)= 1866.8159332 grad= 14.9142025 ANGL= 62.2528630 |
| BOND= 9.8402716 CDIH= 213.6242748 HBDA= 0.0513018 |
| IMPR= 347.6280896 VDW= 0.0000000 eefxpot= -41.1519911 |
| hbond= 7.2330143 noe= 1250.2850162 tDB= 17.0530932 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step= 61 ---- time= 0.40247 ---- delta_t= 0.0068648 --*
| E(kin)+E(poten)= 3787.051 E(kin)= 2034.107 temperature= 2962.689 |
| E(poten)= 1752.9437904 grad= 12.9388568 ANGL= 42.1448077 |
| BOND= 2.2891034 CDIH= 137.8117185 HBDA= 0.2423746 |
| IMPR= 376.4244690 VDW= 0.0000000 eefxpot= -55.5656763 |
| hbond= 35.6195978 noe= 1196.7832602 tDB= 17.1941356 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 2912.50
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step= 0 ---- time= 0 ---- delta_t= 0.0068648 --*
| E(kin)+E(poten)= 3802.006 E(kin)= 2034.107 temperature= 2962.689 |
| E(poten)= 1767.8992602 grad= 12.9885935 ANGL= 42.2839488 |
| BOND= 2.2891034 CDIH= 137.8117185 HBDA= 0.2423746 |
| IMPR= 379.5554419 VDW= 0.0000000 eefxpot= -56.0278530 |
| hbond= 35.6195978 noe= 1208.4981999 tDB= 17.6267284 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step= 68 ---- time= 0.40517 ---- delta_t= 0.0062713 --*
| E(kin)+E(poten)= 3778.501 E(kin)= 1964.228 temperature= 2860.911 |
| E(poten)= 1814.2728198 grad= 15.0328440 ANGL= 43.8213524 |
| BOND= 8.6574927 CDIH= 185.6011667 HBDA= 3.8331487 |
| IMPR= 398.5879410 VDW= 0.0000000 eefxpot= -28.1969275 |
| hbond= 7.1356925 noe= 1177.3114798 tDB= 17.5214735 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 2900.00
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step= 0 ---- time= 0 ---- delta_t= 0.0062713 --*
| E(kin)+E(poten)= 3793.691 E(kin)= 1964.228 temperature= 2860.911 |
| E(poten)= 1829.4631452 grad= 15.0815088 ANGL= 43.9660310 |
| BOND= 8.6574927 CDIH= 185.6011667 HBDA= 3.8331487 |
| IMPR= 401.9029200 VDW= 0.0000000 eefxpot= -28.4314359 |
| hbond= 7.1356925 noe= 1188.8358258 tDB= 17.9623036 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step= 66 ---- time= 0.40289 ---- delta_t= 0.0066118 --*
| E(kin)+E(poten)= 3884.485 E(kin)= 1999.084 temperature= 2911.678 |
| E(poten)= 1885.4010054 grad= 15.3596022 ANGL= 56.6397438 |
| BOND= 11.5953121 CDIH= 169.5371416 HBDA= 4.5325856 |
| IMPR= 488.8545598 VDW= 0.0000000 eefxpot= -21.4716302 |
| hbond= 4.5220252 noe= 1153.1649322 tDB= 18.0263353 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 2887.50
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step= 0 ---- time= 0 ---- delta_t= 0.0066118 --*
| E(kin)+E(poten)= 3900.301 E(kin)= 1999.084 temperature= 2911.678 |
| E(poten)= 1901.2166456 grad= 15.4156153 ANGL= 56.8267321 |
| BOND= 11.5953121 CDIH= 169.5371416 HBDA= 4.5325856 |
| IMPR= 492.9202397 VDW= 0.0000000 eefxpot= -21.6502043 |
| hbond= 4.5220252 noe= 1164.4529471 tDB= 18.4798666 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step= 64 ---- time= 0.40245 ---- delta_t= 0.0064789 --*
| E(kin)+E(poten)= 3749.583 E(kin)= 1988.121 temperature= 2895.710 |
| E(poten)= 1761.4623339 grad= 13.8118717 ANGL= 26.8397819 |
| BOND= 5.2056715 CDIH= 174.7715121 HBDA= 1.9795798 |
| IMPR= 462.0769140 VDW= 0.0000000 eefxpot= -43.3324056 |
| hbond= 7.3592158 noe= 1107.9932112 tDB= 18.5688533 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 2875.00
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step= 0 ---- time= 0 ---- delta_t= 0.0064789 --*
| E(kin)+E(poten)= 3764.468 E(kin)= 1988.121 temperature= 2895.710 |
| E(poten)= 1776.3472362 grad= 13.8644850 ANGL= 26.9283893 |
| BOND= 5.2056715 CDIH= 174.7715121 HBDA= 1.9795798 |
| IMPR= 465.9202185 VDW= 0.0000000 eefxpot= -43.6928210 |
| hbond= 7.3592158 noe= 1118.8394381 tDB= 19.0360322 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step= 67 ---- time= 0.40335 ---- delta_t= 0.006132 --*
| E(kin)+E(poten)= 3660.669 E(kin)= 1995.531 temperature= 2906.504 |
| E(poten)= 1665.1373981 grad= 12.3878447 ANGL= 35.3041452 |
| BOND= 17.2385325 CDIH= 75.2958824 HBDA= 0.5145612 |
| IMPR= 415.3009197 VDW= 0.0000000 eefxpot= -66.8539965 |
| hbond= 11.4160277 noe= 1158.1484090 tDB= 18.7729171 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 2862.50
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step= 0 ---- time= 0 ---- delta_t= 0.006132 --*
| E(kin)+E(poten)= 3675.492 E(kin)= 1995.531 temperature= 2906.504 |
| E(poten)= 1679.9608003 grad= 12.4427508 ANGL= 35.4207021 |
| BOND= 17.2385325 CDIH= 75.2958824 HBDA= 0.5145612 |
| IMPR= 418.7549445 VDW= 0.0000000 eefxpot= -67.4100159 |
| hbond= 11.4160277 noe= 1169.4849349 tDB= 19.2452310 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step= 63 ---- time= 0.40112 ---- delta_t= 0.0063982 --*
| E(kin)+E(poten)= 3653.085 E(kin)= 1946.911 temperature= 2835.688 |
| E(poten)= 1706.1743855 grad= 11.7282601 ANGL= 39.8112260 |
| BOND= 3.6254637 CDIH= 67.8592019 HBDA= 0.1483198 |
| IMPR= 428.1506403 VDW= 0.0000000 eefxpot= -73.8302763 |
| hbond= 15.7153874 noe= 1205.5881826 tDB= 19.1062401 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 2850.00
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step= 0 ---- time= 0 ---- delta_t= 0.0063982 --*
| E(kin)+E(poten)= 3668.446 E(kin)= 1946.911 temperature= 2835.688 |
| E(poten)= 1721.5347521 grad= 11.7917828 ANGL= 39.9426596 |
| BOND= 3.6254637 CDIH= 67.8592019 HBDA= 0.1483198 |
| IMPR= 431.7116306 VDW= 0.0000000 eefxpot= -74.4443333 |
| hbond= 15.7153874 noe= 1217.3894828 tDB= 19.5869396 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step= 72 ---- time= 0.40457 ---- delta_t= 0.005907 --*
| E(kin)+E(poten)= 3733.312 E(kin)= 1965.923 temperature= 2863.379 |
| E(poten)= 1767.3887135 grad= 12.4522428 ANGL= 32.6047192 |
| BOND= 3.2431199 CDIH= 93.9228915 HBDA= 2.8566188 |
| IMPR= 454.5262077 VDW= 0.0000000 eefxpot= -87.8364326 |
| hbond= 14.1002465 noe= 1234.0460785 tDB= 19.9252640 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 2837.50
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step= 0 ---- time= 0 ---- delta_t= 0.005907 --*
| E(kin)+E(poten)= 3749.050 E(kin)= 1965.923 temperature= 2863.379 |
| E(poten)= 1783.1272348 grad= 12.5139486 ANGL= 32.7123640 |
| BOND= 3.2431199 CDIH= 93.9228915 HBDA= 2.8566188 |
| IMPR= 458.3064089 VDW= 0.0000000 eefxpot= -88.5669502 |
| hbond= 14.1002465 noe= 1246.1259647 tDB= 20.4265706 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step= 73 ---- time= 0.40544 ---- delta_t= 0.0058169 --*
| E(kin)+E(poten)= 3669.612 E(kin)= 1949.631 temperature= 2839.649 |
| E(poten)= 1719.9810837 grad= 12.9537249 ANGL= 55.3325422 |
| BOND= 6.8663561 CDIH= 122.0212045 HBDA= 0.4432746 |
| IMPR= 374.5090176 VDW= 0.0000000 eefxpot= -112.3276855 |
| hbond= 22.0138433 noe= 1230.6504640 tDB= 20.4720669 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 2825.00
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step= 0 ---- time= 0 ---- delta_t= 0.0058169 --*
| E(kin)+E(poten)= 3684.537 E(kin)= 1949.631 temperature= 2839.649 |
| E(poten)= 1734.9060593 grad= 13.0047054 ANGL= 55.5152144 |
| BOND= 6.8663561 CDIH= 122.0212045 HBDA= 0.4432746 |
| IMPR= 377.6238759 VDW= 0.0000000 eefxpot= -113.2619349 |
| hbond= 22.0138433 noe= 1242.6970966 tDB= 20.9871288 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step= 68 ---- time= 0.40513 ---- delta_t= 0.0062881 --*
| E(kin)+E(poten)= 3646.021 E(kin)= 1927.030 temperature= 2806.731 |
| E(poten)= 1718.9912156 grad= 14.4796801 ANGL= 37.9946819 |
| BOND= 21.9186466 CDIH= 121.1906737 HBDA= 0.1456207 |
| IMPR= 422.5169357 VDW= 0.0000000 eefxpot= -127.8141442 |
| hbond= 5.8653941 noe= 1216.4026013 tDB= 20.7708058 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 2812.50
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step= 0 ---- time= 0 ---- delta_t= 0.0062881 --*
| E(kin)+E(poten)= 3661.027 E(kin)= 1927.030 temperature= 2806.731 |
| E(poten)= 1733.9973868 grad= 14.5371977 ANGL= 38.1201244 |
| BOND= 21.9186466 CDIH= 121.1906737 HBDA= 0.1456207 |
| IMPR= 426.0310034 VDW= 0.0000000 eefxpot= -128.8771727 |
| hbond= 5.8653941 noe= 1228.3097093 tDB= 21.2933874 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step= 68 ---- time= 0.4012 ---- delta_t= 0.0052246 --*
| E(kin)+E(poten)= 3694.678 E(kin)= 1902.299 temperature= 2770.710 |
| E(poten)= 1792.3792710 grad= 14.7560940 ANGL= 48.5800474 |
| BOND= 11.6156831 CDIH= 131.8097592 HBDA= 3.8453986 |
| IMPR= 479.6150396 VDW= 0.0000000 eefxpot= -136.2627043 |
| hbond= 23.1183457 noe= 1208.8528771 tDB= 21.2048244 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 2800.00
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step= 0 ---- time= 0 ---- delta_t= 0.0052246 --*
| E(kin)+E(poten)= 3710.061 E(kin)= 1902.299 temperature= 2770.710 |
| E(poten)= 1807.7620833 grad= 14.8116339 ANGL= 48.7404272 |
| BOND= 11.6156831 CDIH= 131.8097592 HBDA= 3.8453986 |
| IMPR= 483.6042387 VDW= 0.0000000 eefxpot= -137.3960696 |
| hbond= 23.1183457 noe= 1220.6859788 tDB= 21.7383215 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step= 73 ---- time= 0.40322 ---- delta_t= 0.0061181 --*
| E(kin)+E(poten)= 3756.415 E(kin)= 1902.091 temperature= 2770.407 |
| E(poten)= 1854.3240040 grad= 15.0348251 ANGL= 64.1620599 |
| BOND= 10.7196004 CDIH= 184.6973304 HBDA= 0.0702888 |
| IMPR= 422.9988202 VDW= 0.0000000 eefxpot= -115.6196829 |
| hbond= 1.3255679 noe= 1264.1143033 tDB= 21.8557159 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 2787.50
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step= 0 ---- time= 0 ---- delta_t= 0.0061181 --*
| E(kin)+E(poten)= 3772.107 E(kin)= 1902.091 temperature= 2770.407 |
| E(poten)= 1870.0163633 grad= 15.0848238 ANGL= 64.3738913 |
| BOND= 10.7196004 CDIH= 184.6973304 HBDA= 0.0702888 |
| IMPR= 426.5168209 VDW= 0.0000000 eefxpot= -116.5812698 |
| hbond= 1.3255679 noe= 1276.4885399 tDB= 22.4055934 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step= 68 ---- time= 0.40025 ---- delta_t= 0.0063802 --*
| E(kin)+E(poten)= 3770.897 E(kin)= 1921.435 temperature= 2798.582 |
| E(poten)= 1849.4625660 grad= 12.8906275 ANGL= 23.5909404 |
| BOND= 10.8488090 CDIH= 126.1308602 HBDA= 2.0686757 |
| IMPR= 439.3166489 VDW= 0.0000000 eefxpot= -68.0825828 |
| hbond= 6.9947633 noe= 1285.9920549 tDB= 22.6023964 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 2775.00
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step= 0 ---- time= 0 ---- delta_t= 0.0063802 --*
| E(kin)+E(poten)= 3787.220 E(kin)= 1921.435 temperature= 2798.582 |
| E(poten)= 1865.7849712 grad= 12.9472450 ANGL= 23.6688239 |
| BOND= 10.8488090 CDIH= 126.1308602 HBDA= 2.0686757 |
| IMPR= 442.9706387 VDW= 0.0000000 eefxpot= -68.6488556 |
| hbond= 6.9947633 noe= 1298.5801998 tDB= 23.1710562 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step= 72 ---- time= 0.4042 ---- delta_t= 0.004671 --*
| E(kin)+E(poten)= 3595.302 E(kin)= 1902.790 temperature= 2771.425 |
| E(poten)= 1692.5125838 grad= 12.8382935 ANGL= 56.9383328 |
| BOND= 2.3312888 CDIH= 140.4530310 HBDA= 4.9355121 |
| IMPR= 380.9211450 VDW= 0.0000000 eefxpot= -148.5225464 |
| hbond= 7.1885687 noe= 1225.5394364 tDB= 22.7278154 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 2762.50
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step= 0 ---- time= 0 ---- delta_t= 0.004671 --*
| E(kin)+E(poten)= 3609.992 E(kin)= 1902.790 temperature= 2771.425 |
| E(poten)= 1707.2019885 grad= 12.8857083 ANGL= 57.1263145 |
| BOND= 2.3312888 CDIH= 140.4530310 HBDA= 4.9355121 |
| IMPR= 384.0892166 VDW= 0.0000000 eefxpot= -149.7577891 |
| hbond= 7.1885687 noe= 1237.5362136 tDB= 23.2996324 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step= 70 ---- time= 0.4004 ---- delta_t= 0.0068053 --*
| E(kin)+E(poten)= 3605.468 E(kin)= 1880.323 temperature= 2738.702 |
| E(poten)= 1725.1449443 grad= 13.6974140 ANGL= 37.8982376 |
| BOND= 1.4418017 CDIH= 151.8894934 HBDA= 1.5005180 |
| IMPR= 416.8492428 VDW= 0.0000000 eefxpot= -155.3366767 |
| hbond= 9.1785892 noe= 1238.4087488 tDB= 23.3149895 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 2750.00
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step= 0 ---- time= 0 ---- delta_t= 0.0068053 --*
| E(kin)+E(poten)= 3620.477 E(kin)= 1880.323 temperature= 2738.702 |
| E(poten)= 1740.1539800 grad= 13.7475970 ANGL= 38.0233523 |
| BOND= 1.4418017 CDIH= 151.8894934 HBDA= 1.5005180 |
| IMPR= 420.3161675 VDW= 0.0000000 eefxpot= -156.6286079 |
| hbond= 9.1785892 noe= 1250.5310883 tDB= 23.9015775 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step= 67 ---- time= 0.40198 ---- delta_t= 0.0057416 --*
| E(kin)+E(poten)= 3639.857 E(kin)= 1899.374 temperature= 2766.449 |
| E(poten)= 1740.4837921 grad= 13.8505335 ANGL= 46.3091324 |
| BOND= 1.2216863 CDIH= 170.8677790 HBDA= 0.8621612 |
| IMPR= 426.7592196 VDW= 0.0000000 eefxpot= -194.1541660 |
| hbond= 5.4352496 noe= 1259.3266800 tDB= 23.8560499 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 2737.50
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step= 0 ---- time= 0 ---- delta_t= 0.0057416 --*
| E(kin)+E(poten)= 3654.872 E(kin)= 1899.374 temperature= 2766.449 |
| E(poten)= 1755.4987750 grad= 13.9009201 ANGL= 46.4620243 |
| BOND= 1.2216863 CDIH= 170.8677790 HBDA= 0.8621612 |
| IMPR= 430.3086273 VDW= 0.0000000 eefxpot= -195.7689695 |
| hbond= 5.4352496 noe= 1271.6539642 tDB= 24.4562526 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step= 68 ---- time= 0.4061 ---- delta_t= 0.0063086 --*
| E(kin)+E(poten)= 3733.573 E(kin)= 1868.811 temperature= 2721.935 |
| E(poten)= 1864.7618783 grad= 14.1023107 ANGL= 46.0723680 |
| BOND= 7.6543672 CDIH= 147.8588781 HBDA= 6.9622915 |
| IMPR= 487.2889311 VDW= 0.0000000 eefxpot= -139.1421462 |
| hbond= 3.0084081 noe= 1280.3273090 tDB= 24.7314715 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 2725.00
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step= 0 ---- time= 0 ---- delta_t= 0.0063086 --*
| E(kin)+E(poten)= 3749.776 E(kin)= 1868.811 temperature= 2721.935 |
| E(poten)= 1880.9647767 grad= 14.1605980 ANGL= 46.2244769 |
| BOND= 7.6543672 CDIH= 147.8588781 HBDA= 6.9622915 |
| IMPR= 491.3418589 VDW= 0.0000000 eefxpot= -140.2994330 |
| hbond= 3.0084081 noe= 1292.8602304 tDB= 25.3536986 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step= 65 ---- time= 0.40142 ---- delta_t= 0.0068477 --*
| E(kin)+E(poten)= 3668.908 E(kin)= 1854.922 temperature= 2701.705 |
| E(poten)= 1813.9859078 grad= 15.5041191 ANGL= 50.5977565 |
| BOND= 12.1107628 CDIH= 203.7444607 HBDA= 0.4842526 |
| IMPR= 391.2751648 VDW= 0.0000000 eefxpot= -101.8178447 |
| hbond= 1.3349638 noe= 1230.6141028 tDB= 25.6422886 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 2712.50
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step= 0 ---- time= 0 ---- delta_t= 0.0068477 --*
| E(kin)+E(poten)= 3684.174 E(kin)= 1854.922 temperature= 2701.705 |
| E(poten)= 1829.2517030 grad= 15.5529132 ANGL= 50.7647926 |
| BOND= 12.1107628 CDIH= 203.7444607 HBDA= 0.4842526 |
| IMPR= 394.5293643 VDW= 0.0000000 eefxpot= -102.6646544 |
| hbond= 1.3349638 noe= 1242.6603287 tDB= 26.2874320 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step= 62 ---- time= 0.406 ---- delta_t= 0.0070405 --*
| E(kin)+E(poten)= 3621.118 E(kin)= 1873.773 temperature= 2729.162 |
| E(poten)= 1747.3452912 grad= 13.8921023 ANGL= 33.5718593 |
| BOND= 11.8730399 CDIH= 145.1614641 HBDA= 3.6415996 |
| IMPR= 472.7064685 VDW= 0.0000000 eefxpot= -110.5999242 |
| hbond= 0.6558363 noe= 1164.5531990 tDB= 25.7817487 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 2700.00
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step= 0 ---- time= 0 ---- delta_t= 0.0070405 --*
| E(kin)+E(poten)= 3636.289 E(kin)= 1873.773 temperature= 2729.162 |
| E(poten)= 1762.5161776 grad= 13.9544319 ANGL= 33.6826989 |
| BOND= 11.8730399 CDIH= 145.1614641 HBDA= 3.6415996 |
| IMPR= 476.6380378 VDW= 0.0000000 eefxpot= -111.5198000 |
| hbond= 0.6558363 noe= 1175.9529021 tDB= 26.4303989 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step= 67 ---- time= 0.40429 ---- delta_t= 0.0056001 --*
| E(kin)+E(poten)= 3608.711 E(kin)= 1847.292 temperature= 2690.592 |
| E(poten)= 1761.4189870 grad= 13.4065716 ANGL= 55.9713476 |
| BOND= 2.7296889 CDIH= 145.5498696 HBDA= 0.6468615 |
| IMPR= 430.4088295 VDW= 0.0000000 eefxpot= -162.9762603 |
| hbond= 0.2745859 noe= 1262.5549851 tDB= 26.2590791 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 2687.50
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step= 0 ---- time= 0 ---- delta_t= 0.0056001 --*
| E(kin)+E(poten)= 3624.139 E(kin)= 1847.292 temperature= 2690.592 |
| E(poten)= 1776.8473132 grad= 13.4597714 ANGL= 56.1561331 |
| BOND= 2.7296889 CDIH= 145.5498696 HBDA= 0.6468615 |
| IMPR= 433.9884599 VDW= 0.0000000 eefxpot= -164.3317037 |
| hbond= 0.2745859 noe= 1274.9136749 tDB= 26.9197431 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step= 72 ---- time= 0.40589 ---- delta_t= 0.0061793 --*
| E(kin)+E(poten)= 3604.443 E(kin)= 1856.934 temperature= 2704.636 |
| E(poten)= 1747.5088615 grad= 13.1814494 ANGL= 41.0396226 |
| BOND= 9.7892812 CDIH= 116.4168747 HBDA= 3.8355116 |
| IMPR= 354.3710044 VDW= 0.0000000 eefxpot= -135.1013850 |
| hbond= 12.0164133 noe= 1317.9796003 tDB= 27.1619383 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 2675.00
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step= 0 ---- time= 0 ---- delta_t= 0.0061793 --*
| E(kin)+E(poten)= 3619.987 E(kin)= 1856.934 temperature= 2704.636 |
| E(poten)= 1763.0528299 grad= 13.2283708 ANGL= 41.1751134 |
| BOND= 9.7892812 CDIH= 116.4168747 HBDA= 3.8355116 |
| IMPR= 357.3183406 VDW= 0.0000000 eefxpot= -136.2250356 |
| hbond= 12.0164133 noe= 1330.8810098 tDB= 27.8453209 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step= 74 ---- time= 0.40211 ---- delta_t= 0.0057487 --*
| E(kin)+E(poten)= 3611.536 E(kin)= 1813.152 temperature= 2640.867 |
| E(poten)= 1798.3845699 grad= 13.6299699 ANGL= 52.8008479 |
| BOND= 3.9569320 CDIH= 118.6613429 HBDA= 5.5053585 |
| IMPR= 412.6302336 VDW= 0.0000000 eefxpot= -152.8014532 |
| hbond= 18.2254950 noe= 1311.9864940 tDB= 27.4193191 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 2662.50
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step= 0 ---- time= 0 ---- delta_t= 0.0057487 --*
| E(kin)+E(poten)= 3627.404 E(kin)= 1813.152 temperature= 2640.867 |
| E(poten)= 1814.2525795 grad= 13.6863506 ANGL= 52.9751678 |
| BOND= 3.9569320 CDIH= 118.6613429 HBDA= 5.5053585 |
| IMPR= 416.0622341 VDW= 0.0000000 eefxpot= -154.0723603 |
| hbond= 18.2254950 noe= 1324.8292484 tDB= 28.1091610 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step= 67 ---- time= 0.40582 ---- delta_t= 0.0060206 --*
| E(kin)+E(poten)= 3530.656 E(kin)= 1812.932 temperature= 2640.546 |
| E(poten)= 1717.7244626 grad= 12.9047044 ANGL= 37.1211376 |
| BOND= 7.4320087 CDIH= 129.8099315 HBDA= 0.0782586 |
| IMPR= 395.6563351 VDW= 0.0000000 eefxpot= -174.5660464 |
| hbond= 2.9956096 noe= 1290.7558650 tDB= 28.4413628 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 2650.00
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step= 0 ---- time= 0 ---- delta_t= 0.0060206 --*
| E(kin)+E(poten)= 3545.968 E(kin)= 1812.932 temperature= 2640.546 |
| E(poten)= 1733.0365068 grad= 12.9571462 ANGL= 37.2436901 |
| BOND= 7.4320087 CDIH= 129.8099315 HBDA= 0.0782586 |
| IMPR= 398.9470429 VDW= 0.0000000 eefxpot= -176.0179273 |
| hbond= 2.9956096 noe= 1303.3909636 tDB= 29.1569290 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step= 72 ---- time= 0.40104 ---- delta_t= 0.0067148 --*
| E(kin)+E(poten)= 3555.945 E(kin)= 1858.915 temperature= 2707.522 |
| E(poten)= 1697.0293401 grad= 12.7557067 ANGL= 49.6852638 |
| BOND= 12.4318896 CDIH= 108.5200648 HBDA= 0.0000000 |
| IMPR= 345.3435366 VDW= 0.0000000 eefxpot= -150.7598273 |
| hbond= 3.4981813 noe= 1298.9514684 tDB= 29.3587630 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 2637.50
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step= 0 ---- time= 0 ---- delta_t= 0.0067148 --*
| E(kin)+E(poten)= 3571.181 E(kin)= 1858.915 temperature= 2707.522 |
| E(poten)= 1712.2653020 grad= 12.8060848 ANGL= 49.8493020 |
| BOND= 12.4318896 CDIH= 108.5200648 HBDA= 0.0000000 |
| IMPR= 348.2156922 VDW= 0.0000000 eefxpot= -152.0136677 |
| hbond= 3.4981813 noe= 1311.6664304 tDB= 30.0974094 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step= 72 ---- time= 0.4036 ---- delta_t= 0.0063816 --*
| E(kin)+E(poten)= 3549.241 E(kin)= 1804.854 temperature= 2628.782 |
| E(poten)= 1744.3865586 grad= 13.5645181 ANGL= 51.9673199 |
| BOND= 12.7382128 CDIH= 111.5594676 HBDA= 3.6470533 |
| IMPR= 400.2547193 VDW= 0.0000000 eefxpot= -160.2325887 |
| hbond= 10.2669770 noe= 1284.3898158 tDB= 29.7955816 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 2625.00
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step= 0 ---- time= 0 ---- delta_t= 0.0063816 --*
| E(kin)+E(poten)= 3564.731 E(kin)= 1804.854 temperature= 2628.782 |
| E(poten)= 1759.8769143 grad= 13.6239537 ANGL= 52.1388866 |
| BOND= 12.7382128 CDIH= 111.5594676 HBDA= 3.6470533 |
| IMPR= 403.5836774 VDW= 0.0000000 eefxpot= -161.5652590 |
| hbond= 10.2669770 noe= 1296.9626771 tDB= 30.5452216 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step= 72 ---- time= 0.40514 ---- delta_t= 0.0057808 --*
| E(kin)+E(poten)= 3492.954 E(kin)= 1795.076 temperature= 2614.539 |
| E(poten)= 1697.8781593 grad= 13.8603066 ANGL= 60.1706237 |
| BOND= 7.0575380 CDIH= 122.7494215 HBDA= 15.1637601 |
| IMPR= 336.1734374 VDW= 0.0000000 eefxpot= -190.5684730 |
| hbond= 8.6818999 noe= 1307.8715952 tDB= 30.5783565 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 2612.50
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step= 0 ---- time= 0 ---- delta_t= 0.0057808 --*
| E(kin)+E(poten)= 3507.935 E(kin)= 1795.076 temperature= 2614.539 |
| E(poten)= 1712.8594665 grad= 13.9093237 ANGL= 60.3692644 |
| BOND= 7.0575380 CDIH= 122.7494215 HBDA= 15.1637601 |
| IMPR= 338.9695188 VDW= 0.0000000 eefxpot= -192.1535029 |
| hbond= 8.6818999 noe= 1320.6738796 tDB= 31.3476872 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step= 70 ---- time= 0.40545 ---- delta_t= 0.0060393 --*
| E(kin)+E(poten)= 3641.175 E(kin)= 1813.554 temperature= 2641.452 |
| E(poten)= 1827.6217302 grad= 13.9783593 ANGL= 43.5821838 |
| BOND= 2.7016382 CDIH= 127.0693376 HBDA= 0.4511862 |
| IMPR= 443.0777896 VDW= 0.0000000 eefxpot= -153.6635629 |
| hbond= 5.6819184 noe= 1327.2572510 tDB= 31.4639883 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 2600.00
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step= 0 ---- time= 0 ---- delta_t= 0.0060393 --*
| E(kin)+E(poten)= 3657.510 E(kin)= 1813.554 temperature= 2641.452 |
| E(poten)= 1843.9567004 grad= 14.0393282 ANGL= 43.7260707 |
| BOND= 2.7016382 CDIH= 127.0693376 HBDA= 0.4511862 |
| IMPR= 446.7629045 VDW= 0.0000000 eefxpot= -154.9415956 |
| hbond= 5.6819184 noe= 1340.2496345 tDB= 32.2556058 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step= 70 ---- time= 0.40511 ---- delta_t= 0.0053989 --*
| E(kin)+E(poten)= 3556.131 E(kin)= 1765.033 temperature= 2570.782 |
| E(poten)= 1791.0979309 grad= 13.8681264 ANGL= 42.8725464 |
| BOND= 0.9542650 CDIH= 159.5812021 HBDA= 1.1649362 |
| IMPR= 423.7022873 VDW= 0.0000000 eefxpot= -230.0226019 |
| hbond= 6.9030646 noe= 1353.7412149 tDB= 32.2010164 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 2587.50
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step= 0 ---- time= 0 ---- delta_t= 0.0053989 --*
| E(kin)+E(poten)= 3571.945 E(kin)= 1765.033 temperature= 2570.782 |
| E(poten)= 1806.9117957 grad= 13.9198178 ANGL= 43.0140896 |
| BOND= 0.9542650 CDIH= 159.5812021 HBDA= 1.1649362 |
| IMPR= 427.2261265 VDW= 0.0000000 eefxpot= -231.9356496 |
| hbond= 6.9030646 noe= 1366.9926100 tDB= 33.0111514 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step= 73 ---- time= 0.40485 ---- delta_t= 0.0064715 --*
| E(kin)+E(poten)= 3483.498 E(kin)= 1772.656 temperature= 2581.885 |
| E(poten)= 1710.8419666 grad= 13.0596151 ANGL= 47.9715223 |
| BOND= 0.6575152 CDIH= 136.8384605 HBDA= 1.3025832 |
| IMPR= 391.5293698 VDW= 0.0000000 eefxpot= -209.6730827 |
| hbond= 2.3966018 noe= 1306.6996230 tDB= 33.1193734 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 2575.00
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step= 0 ---- time= 0 ---- delta_t= 0.0064715 --*
| E(kin)+E(poten)= 3498.793 E(kin)= 1772.656 temperature= 2581.885 |
| E(poten)= 1726.1372206 grad= 13.1101043 ANGL= 48.1298971 |
| BOND= 0.6575152 CDIH= 136.8384605 HBDA= 1.3025832 |
| IMPR= 394.7857249 VDW= 0.0000000 eefxpot= -211.4169365 |
| hbond= 2.3966018 noe= 1319.4907211 tDB= 33.9526534 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step= 71 ---- time= 0.40217 ---- delta_t= 0.0059504 --*
| E(kin)+E(poten)= 3444.946 E(kin)= 1763.526 temperature= 2568.587 |
| E(poten)= 1681.4196558 grad= 13.1436608 ANGL= 39.4523629 |
| BOND= 5.3147980 CDIH= 118.4153119 HBDA= 2.2080573 |
| IMPR= 362.7078416 VDW= 0.0000000 eefxpot= -181.6598398 |
| hbond= 16.9848512 noe= 1283.8190461 tDB= 34.1772267 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 2562.50
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step= 0 ---- time= 0 ---- delta_t= 0.0059504 --*
| E(kin)+E(poten)= 3460.009 E(kin)= 1763.526 temperature= 2568.587 |
| E(poten)= 1696.4826458 grad= 13.1952875 ANGL= 39.5826087 |
| BOND= 5.3147980 CDIH= 118.4153119 HBDA= 2.2080573 |
| IMPR= 365.7245609 VDW= 0.0000000 eefxpot= -183.1707438 |
| hbond= 16.9848512 noe= 1296.3860967 tDB= 35.0371049 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step= 69 ---- time= 0.40617 ---- delta_t= 0.0068033 --*
| E(kin)+E(poten)= 3499.355 E(kin)= 1750.399 temperature= 2549.466 |
| E(poten)= 1748.9569573 grad= 14.3333276 ANGL= 53.1402290 |
| BOND= 7.6325298 CDIH= 166.2082176 HBDA= 2.8499977 |
| IMPR= 343.3758192 VDW= 0.0000000 eefxpot= -135.1749462 |
| hbond= 3.3308177 noe= 1272.4478498 tDB= 35.1464427 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 2550.00
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step= 0 ---- time= 0 ---- delta_t= 0.0068033 --*
| E(kin)+E(poten)= 3514.603 E(kin)= 1750.399 temperature= 2549.466 |
| E(poten)= 1764.2039651 grad= 14.3865758 ANGL= 53.3156773 |
| BOND= 7.6325298 CDIH= 166.2082176 HBDA= 2.8499977 |
| IMPR= 346.2316234 VDW= 0.0000000 eefxpot= -136.2991755 |
| hbond= 3.3308177 noe= 1284.9035752 tDB= 36.0307019 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step= 68 ---- time= 0.40418 ---- delta_t= 0.0063363 --*
| E(kin)+E(poten)= 3496.361 E(kin)= 1741.947 temperature= 2537.157 |
| E(poten)= 1754.4135839 grad= 14.0706154 ANGL= 58.0393923 |
| BOND= 1.4024647 CDIH= 144.1729125 HBDA= 1.7945303 |
| IMPR= 407.3362834 VDW= 0.0000000 eefxpot= -186.8904750 |
| hbond= 5.0842271 noe= 1287.9791386 tDB= 35.4951099 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 2537.50
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step= 0 ---- time= 0 ---- delta_t= 0.0063363 --*
| E(kin)+E(poten)= 3511.887 E(kin)= 1741.947 temperature= 2537.157 |
| E(poten)= 1769.9395747 grad= 14.1288833 ANGL= 58.2310064 |
| BOND= 1.4024647 CDIH= 144.1729125 HBDA= 1.7945303 |
| IMPR= 410.7243113 VDW= 0.0000000 eefxpot= -188.4449404 |
| hbond= 5.0842271 noe= 1300.5869259 tDB= 36.3881369 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step= 69 ---- time= 0.40091 ---- delta_t= 0.006501 --*
| E(kin)+E(poten)= 3420.578 E(kin)= 1768.184 temperature= 2575.371 |
| E(poten)= 1652.3941158 grad= 12.7663229 ANGL= 27.5310603 |
| BOND= 16.4906018 CDIH= 86.3998468 HBDA= 2.5892355 |
| IMPR= 336.7764308 VDW= 0.0000000 eefxpot= -167.1560119 |
| hbond= 5.9370694 noe= 1307.1576843 tDB= 36.6681988 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 2525.00
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step= 0 ---- time= 0 ---- delta_t= 0.006501 --*
| E(kin)+E(poten)= 3435.798 E(kin)= 1768.184 temperature= 2575.371 |
| E(poten)= 1667.6135795 grad= 12.8246907 ANGL= 27.6219527 |
| BOND= 16.4906018 CDIH= 86.3998468 HBDA= 2.5892355 |
| IMPR= 339.5774283 VDW= 0.0000000 eefxpot= -168.5462623 |
| hbond= 5.9370694 noe= 1319.9529594 tDB= 37.5907480 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step= 63 ---- time= 0.40068 ---- delta_t= 0.006824 --*
| E(kin)+E(poten)= 3406.281 E(kin)= 1740.695 temperature= 2535.333 |
| E(poten)= 1665.5859859 grad= 11.6876506 ANGL= 46.6720451 |
| BOND= 1.7381691 CDIH= 84.4860871 HBDA= 3.7947299 |
| IMPR= 354.2837384 VDW= 0.0000000 eefxpot= -241.3928478 |
| hbond= 7.3462234 noe= 1370.7310490 tDB= 37.9267918 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 2512.50
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step= 0 ---- time= 0 ---- delta_t= 0.006824 --*
| E(kin)+E(poten)= 3421.746 E(kin)= 1740.695 temperature= 2535.333 |
| E(poten)= 1681.0511422 grad= 11.7427977 ANGL= 46.8261286 |
| BOND= 1.7381691 CDIH= 84.4860871 HBDA= 3.7947299 |
| IMPR= 357.2301796 VDW= 0.0000000 eefxpot= -243.4004190 |
| hbond= 7.3462234 noe= 1384.1490306 tDB= 38.8810130 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step= 66 ---- time= 0.40418 ---- delta_t= 0.0067709 --*
| E(kin)+E(poten)= 3376.700 E(kin)= 1717.321 temperature= 2501.288 |
| E(poten)= 1659.3794043 grad= 13.4313838 ANGL= 54.6664229 |
| BOND= 8.6791889 CDIH= 110.9941156 HBDA= 0.3735435 |
| IMPR= 282.0510349 VDW= 0.0000000 eefxpot= -185.3511334 |
| hbond= 0.0645584 noe= 1349.1679158 tDB= 38.7337577 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 2500.00
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step= 0 ---- time= 0 ---- delta_t= 0.0067709 --*
| E(kin)+E(poten)= 3391.866 E(kin)= 1717.321 temperature= 2501.288 |
| E(poten)= 1674.5453369 grad= 13.4834884 ANGL= 54.8468952 |
| BOND= 8.6791889 CDIH= 110.9941156 HBDA= 0.3735435 |
| IMPR= 284.3968958 VDW= 0.0000000 eefxpot= -186.8927267 |
| hbond= 0.0645584 noe= 1362.3745940 tDB= 39.7082723 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step= 71 ---- time= 0.40312 ---- delta_t= 0.0058905 --*
| E(kin)+E(poten)= 3377.623 E(kin)= 1730.986 temperature= 2521.192 |
| E(poten)= 1646.6367523 grad= 11.9236592 ANGL= 38.9575583 |
| BOND= 4.6497761 CDIH= 74.0459595 HBDA= 1.0275121 |
| IMPR= 333.7766869 VDW= 0.0000000 eefxpot= -240.2227034 |
| hbond= 2.7254651 noe= 1392.2447862 tDB= 39.4317115 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 2487.50
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step= 0 ---- time= 0 ---- delta_t= 0.0058905 --*
| E(kin)+E(poten)= 3393.150 E(kin)= 1730.986 temperature= 2521.192 |
| E(poten)= 1662.1639750 grad= 11.9815113 ANGL= 39.0861811 |
| BOND= 4.6497761 CDIH= 74.0459595 HBDA= 1.0275121 |
| IMPR= 336.5527436 VDW= 0.0000000 eefxpot= -242.2206616 |
| hbond= 2.7254651 noe= 1405.8732254 tDB= 40.4237737 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step= 67 ---- time= 0.40099 ---- delta_t= 0.007767 --*
| E(kin)+E(poten)= 3305.693 E(kin)= 1710.373 temperature= 2491.169 |
| E(poten)= 1595.3197554 grad= 11.8431701 ANGL= 39.5931505 |
| BOND= 1.8993651 CDIH= 83.8196367 HBDA= 0.5480798 |
| IMPR= 303.0405160 VDW= 0.0000000 eefxpot= -247.4928755 |
| hbond= 0.0237367 noe= 1374.0117438 tDB= 39.8764022 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 2475.00
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step= 0 ---- time= 0 ---- delta_t= 0.007767 --*
| E(kin)+E(poten)= 3320.738 E(kin)= 1710.373 temperature= 2491.169 |
| E(poten)= 1610.3654470 grad= 11.8960977 ANGL= 39.7238584 |
| BOND= 1.8993651 CDIH= 83.8196367 HBDA= 0.5480798 |
| IMPR= 305.5609075 VDW= 0.0000000 eefxpot= -249.5512767 |
| hbond= 0.0237367 noe= 1387.4614634 tDB= 40.8796760 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step= 61 ---- time= 0.40084 ---- delta_t= 0.0068335 --*
| E(kin)+E(poten)= 3301.269 E(kin)= 1714.981 temperature= 2497.880 |
| E(poten)= 1586.2885344 grad= 12.1704369 ANGL= 41.6716688 |
| BOND= 1.1444642 CDIH= 96.7741159 HBDA= 4.5793545 |
| IMPR= 297.3937494 VDW= 0.0000000 eefxpot= -205.3407381 |
| hbond= 8.3716391 noe= 1300.2367732 tDB= 41.4575074 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 2462.50
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step= 0 ---- time= 0 ---- delta_t= 0.0068335 --*
| E(kin)+E(poten)= 3315.943 E(kin)= 1714.981 temperature= 2497.880 |
| E(poten)= 1600.9626947 grad= 12.2260673 ANGL= 41.8092470 |
| BOND= 1.1444642 CDIH= 96.7741159 HBDA= 4.5793545 |
| IMPR= 299.8672821 VDW= 0.0000000 eefxpot= -207.0486322 |
| hbond= 8.3716391 noe= 1312.9646741 tDB= 42.5005500 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step= 63 ---- time= 0.40126 ---- delta_t= 0.0058563 --*
| E(kin)+E(poten)= 3248.172 E(kin)= 1699.175 temperature= 2474.859 |
| E(poten)= 1548.9969732 grad= 12.5039196 ANGL= 37.3974612 |
| BOND= 0.8791565 CDIH= 110.5501247 HBDA= 7.1909866 |
| IMPR= 332.1933518 VDW= 0.0000000 eefxpot= -230.2437866 |
| hbond= 4.4173499 noe= 1244.3690148 tDB= 42.2433144 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 2450.00
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step= 0 ---- time= 0 ---- delta_t= 0.0058563 --*
| E(kin)+E(poten)= 3262.387 E(kin)= 1699.175 temperature= 2474.859 |
| E(poten)= 1563.2119167 grad= 12.5580775 ANGL= 37.5209272 |
| BOND= 0.8791565 CDIH= 110.5501247 HBDA= 7.1909866 |
| IMPR= 334.9562523 VDW= 0.0000000 eefxpot= -232.1587577 |
| hbond= 4.4173499 noe= 1256.5497558 tDB= 43.3061213 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step= 63 ---- time= 0.40158 ---- delta_t= 0.0067284 --*
| E(kin)+E(poten)= 3182.681 E(kin)= 1695.853 temperature= 2470.021 |
| E(poten)= 1486.8276930 grad= 11.8019485 ANGL= 40.9361492 |
| BOND= 1.4264762 CDIH= 70.1025223 HBDA= 0.0599436 |
| IMPR= 367.3922421 VDW= 0.0000000 eefxpot= -275.4742134 |
| hbond= 4.8158352 noe= 1234.3690596 tDB= 43.1996782 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 2437.50
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step= 0 ---- time= 0 ---- delta_t= 0.0067284 --*
| E(kin)+E(poten)= 3196.751 E(kin)= 1695.853 temperature= 2470.021 |
| E(poten)= 1500.8972822 grad= 11.8647333 ANGL= 41.0713034 |
| BOND= 1.4264762 CDIH= 70.1025223 HBDA= 0.0599436 |
| IMPR= 370.4477933 VDW= 0.0000000 eefxpot= -277.7652948 |
| hbond= 4.8158352 noe= 1246.4521471 tDB= 44.2865559 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step= 65 ---- time= 0.40344 ---- delta_t= 0.007528 --*
| E(kin)+E(poten)= 3181.760 E(kin)= 1673.476 temperature= 2437.428 |
| E(poten)= 1508.2842473 grad= 12.5957742 ANGL= 39.0127486 |
| BOND= 5.1264297 CDIH= 89.4112749 HBDA= 1.4124795 |
| IMPR= 330.3497719 VDW= 0.0000000 eefxpot= -252.7927823 |
| hbond= 11.1517743 noe= 1239.5981975 tDB= 45.0143533 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 2425.00
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step= 0 ---- time= 0 ---- delta_t= 0.007528 --*
| E(kin)+E(poten)= 3195.801 E(kin)= 1673.476 temperature= 2437.428 |
| E(poten)= 1522.3247711 grad= 12.6536529 ANGL= 39.1415414 |
| BOND= 5.1264297 CDIH= 89.4112749 HBDA= 1.4124795 |
| IMPR= 333.0972948 VDW= 0.0000000 eefxpot= -254.8952629 |
| hbond= 11.1517743 noe= 1251.7323718 tDB= 46.1468676 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step= 65 ---- time= 0.40223 ---- delta_t= 0.0064044 --*
| E(kin)+E(poten)= 3223.775 E(kin)= 1688.706 temperature= 2459.611 |
| E(poten)= 1535.0692384 grad= 12.9135171 ANGL= 48.4744093 |
| BOND= 0.5473909 CDIH= 115.1922719 HBDA= 1.8116512 |
| IMPR= 289.4169405 VDW= 0.0000000 eefxpot= -228.7652454 |
| hbond= 12.7345392 noe= 1249.2157706 tDB= 46.4415102 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 2412.50
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step= 0 ---- time= 0 ---- delta_t= 0.0064044 --*
| E(kin)+E(poten)= 3237.836 E(kin)= 1688.706 temperature= 2459.611 |
| E(poten)= 1549.1303137 grad= 12.9695188 ANGL= 48.6344497 |
| BOND= 0.5473909 CDIH= 115.1922719 HBDA= 1.8116512 |
| IMPR= 291.8240447 VDW= 0.0000000 eefxpot= -230.6679045 |
| hbond= 12.7345392 noe= 1261.4439228 tDB= 47.6099478 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step= 67 ---- time= 0.40202 ---- delta_t= 0.0049781 --*
| E(kin)+E(poten)= 3159.972 E(kin)= 1661.952 temperature= 2420.643 |
| E(poten)= 1498.0201250 grad= 11.9591363 ANGL= 44.2996272 |
| BOND= 1.8692070 CDIH= 108.1506124 HBDA= 1.3377342 |
| IMPR= 280.6038602 VDW= 0.0000000 eefxpot= -269.9446874 |
| hbond= 7.6797473 noe= 1276.5931178 tDB= 47.4309062 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 2400.00
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step= 0 ---- time= 0 ---- delta_t= 0.0049781 --*
| E(kin)+E(poten)= 3173.897 E(kin)= 1661.952 temperature= 2420.643 |
| E(poten)= 1511.9448070 grad= 12.0099744 ANGL= 44.4458770 |
| BOND= 1.8692070 CDIH= 108.1506124 HBDA= 1.3377342 |
| IMPR= 282.9376620 VDW= 0.0000000 eefxpot= -272.1898360 |
| hbond= 7.6797473 noe= 1289.0895591 tDB= 48.6242440 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step= 73 ---- time= 0.40243 ---- delta_t= 0.007237 --*
| E(kin)+E(poten)= 3200.318 E(kin)= 1630.981 temperature= 2375.534 |
| E(poten)= 1569.3375207 grad= 14.0694867 ANGL= 46.9928720 |
| BOND= 3.0174785 CDIH= 137.9674385 HBDA= 3.3412771 |
| IMPR= 314.5787204 VDW= 0.0000000 eefxpot= -267.0322300 |
| hbond= 15.1677955 noe= 1267.2537065 tDB= 48.0504622 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 2387.50
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step= 0 ---- time= 0 ---- delta_t= 0.007237 --*
| E(kin)+E(poten)= 3214.483 E(kin)= 1630.981 temperature= 2375.534 |
| E(poten)= 1583.5019963 grad= 14.1213511 ANGL= 47.1480214 |
| BOND= 3.0174785 CDIH= 137.9674385 HBDA= 3.3412771 |
| IMPR= 317.1950635 VDW= 0.0000000 eefxpot= -269.2531302 |
| hbond= 15.1677955 noe= 1279.6586567 tDB= 49.2593952 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step= 70 ---- time= 0.405 ---- delta_t= 0.0058025 --*
| E(kin)+E(poten)= 3142.067 E(kin)= 1655.282 temperature= 2410.928 |
| E(poten)= 1486.7849079 grad= 12.1337063 ANGL= 43.7487369 |
| BOND= 3.7750117 CDIH= 72.4167634 HBDA= 0.0000000 |
| IMPR= 335.6008924 VDW= 0.0000000 eefxpot= -253.2270806 |
| hbond= 3.0063600 noe= 1232.6579031 tDB= 48.8063210 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 2375.00
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step= 0 ---- time= 0 ---- delta_t= 0.0058025 --*
| E(kin)+E(poten)= 3156.190 E(kin)= 1655.282 temperature= 2410.928 |
| E(poten)= 1500.9085090 grad= 12.1939449 ANGL= 43.8931653 |
| BOND= 3.7750117 CDIH= 72.4167634 HBDA= 0.0000000 |
| IMPR= 338.3921765 VDW= 0.0000000 eefxpot= -255.3332392 |
| hbond= 3.0063600 noe= 1244.7240377 tDB= 50.0342337 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step= 65 ---- time= 0.40394 ---- delta_t= 0.006335 --*
| E(kin)+E(poten)= 2997.599 E(kin)= 1623.812 temperature= 2365.092 |
| E(poten)= 1373.7870895 grad= 11.7384326 ANGL= 39.9240240 |
| BOND= 1.5835652 CDIH= 64.3938564 HBDA= 2.5120943 |
| IMPR= 307.1150694 VDW= 0.0000000 eefxpot= -257.7290810 |
| hbond= 0.8071028 noe= 1164.8231120 tDB= 50.3573465 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 2362.50
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step= 0 ---- time= 0 ---- delta_t= 0.006335 --*
| E(kin)+E(poten)= 3010.811 E(kin)= 1623.812 temperature= 2365.092 |
| E(poten)= 1386.9987261 grad= 11.8009500 ANGL= 40.0558372 |
| BOND= 1.5835652 CDIH= 64.3938564 HBDA= 2.5120943 |
| IMPR= 309.6693447 VDW= 0.0000000 eefxpot= -259.8726132 |
| hbond= 0.8071028 noe= 1176.2252224 tDB= 51.6243163 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step= 70 ---- time= 0.40427 ---- delta_t= 0.0061624 --*
| E(kin)+E(poten)= 2951.413 E(kin)= 1619.778 temperature= 2359.217 |
| E(poten)= 1331.6347296 grad= 11.4376449 ANGL= 41.3463888 |
| BOND= 0.9682014 CDIH= 66.5956728 HBDA= 1.2962176 |
| IMPR= 284.6633735 VDW= 0.0000000 eefxpot= -269.7516821 |
| hbond= 9.2440509 noe= 1144.9966870 tDB= 52.2758196 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 2350.00
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step= 0 ---- time= 0 ---- delta_t= 0.0061624 --*
| E(kin)+E(poten)= 2964.197 E(kin)= 1619.778 temperature= 2359.217 |
| E(poten)= 1344.4186166 grad= 11.4942954 ANGL= 41.4828854 |
| BOND= 0.9682014 CDIH= 66.5956728 HBDA= 1.2962176 |
| IMPR= 287.0309487 VDW= 0.0000000 eefxpot= -271.9952352 |
| hbond= 9.2440509 noe= 1156.2048404 tDB= 53.5910344 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step= 71 ---- time= 0.40429 ---- delta_t= 0.0060116 --*
| E(kin)+E(poten)= 2914.585 E(kin)= 1602.802 temperature= 2334.490 |
| E(poten)= 1311.7830520 grad= 13.5034249 ANGL= 52.9123266 |
| BOND= 1.3695577 CDIH= 81.9846827 HBDA= 1.2654049 |
| IMPR= 260.5258030 VDW= 0.0000000 eefxpot= -196.6165938 |
| hbond= 2.3602913 noe= 1054.4220578 tDB= 53.5595218 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 2337.50
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step= 0 ---- time= 0 ---- delta_t= 0.0060116 --*
| E(kin)+E(poten)= 2926.960 E(kin)= 1602.802 temperature= 2334.490 |
| E(poten)= 1324.1583367 grad= 13.5728393 ANGL= 53.0870171 |
| BOND= 1.3695577 CDIH= 81.9846827 HBDA= 1.2654049 |
| IMPR= 262.6926249 VDW= 0.0000000 eefxpot= -198.2518757 |
| hbond= 2.3602913 noe= 1064.7435897 tDB= 54.9070441 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step= 70 ---- time= 0.40154 ---- delta_t= 0.0063388 --*
| E(kin)+E(poten)= 2857.155 E(kin)= 1614.891 temperature= 2352.099 |
| E(poten)= 1242.2638982 grad= 12.3699898 ANGL= 44.5577127 |
| BOND= 4.1406042 CDIH= 79.5606837 HBDA= 0.6109019 |
| IMPR= 297.7031828 VDW= 0.0000000 eefxpot= -313.3358082 |
| hbond= 3.7908892 noe= 1070.6127639 tDB= 54.6229679 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 2325.00
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step= 0 ---- time= 0 ---- delta_t= 0.0063388 --*
| E(kin)+E(poten)= 2869.026 E(kin)= 1614.891 temperature= 2352.099 |
| E(poten)= 1254.1353745 grad= 12.4289888 ANGL= 44.7048200 |
| BOND= 4.1406042 CDIH= 79.5606837 HBDA= 0.6109019 |
| IMPR= 300.1791840 VDW= 0.0000000 eefxpot= -315.9418262 |
| hbond= 3.7908892 noe= 1081.0928768 tDB= 55.9972409 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step= 68 ---- time= 0.40111 ---- delta_t= 0.0062295 --*
| E(kin)+E(poten)= 2835.329 E(kin)= 1601.192 temperature= 2332.146 |
| E(poten)= 1234.1368469 grad= 12.1273265 ANGL= 40.2666121 |
| BOND= 0.7195535 CDIH= 87.0349984 HBDA= 2.9366825 |
| IMPR= 321.1261127 VDW= 0.0000000 eefxpot= -307.2425002 |
| hbond= 3.1384965 noe= 1030.6137067 tDB= 55.5431848 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 2312.50
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step= 0 ---- time= 0 ---- delta_t= 0.0062295 --*
| E(kin)+E(poten)= 2847.063 E(kin)= 1601.192 temperature= 2332.146 |
| E(poten)= 1245.8710216 grad= 12.1848911 ANGL= 40.3995505 |
| BOND= 0.7195535 CDIH= 87.0349984 HBDA= 2.9366825 |
| IMPR= 323.7970053 VDW= 0.0000000 eefxpot= -309.7979190 |
| hbond= 3.1384965 noe= 1040.7020310 tDB= 56.9406230 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step= 73 ---- time= 0.40175 ---- delta_t= 0.0057777 --*
| E(kin)+E(poten)= 2753.936 E(kin)= 1585.338 temperature= 2309.054 |
| E(poten)= 1168.5980505 grad= 12.7921349 ANGL= 42.5319036 |
| BOND= 4.5041333 CDIH= 84.2404513 HBDA= 1.2871822 |
| IMPR= 332.3057228 VDW= 0.0000000 eefxpot= -364.9291693 |
| hbond= 11.5076140 noe= 1000.3133174 tDB= 56.8368953 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 2300.00
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step= 0 ---- time= 0 ---- delta_t= 0.0057777 --*
| E(kin)+E(poten)= 2765.027 E(kin)= 1585.338 temperature= 2309.054 |
| E(poten)= 1179.6890702 grad= 12.8482737 ANGL= 42.6723174 |
| BOND= 4.5041333 CDIH= 84.2404513 HBDA= 1.2871822 |
| IMPR= 335.0694945 VDW= 0.0000000 eefxpot= -367.9642687 |
| hbond= 11.5076140 noe= 1010.1052809 tDB= 58.2668652 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step= 70 ---- time= 0.40024 ---- delta_t= 0.0055743 --*
| E(kin)+E(poten)= 2726.149 E(kin)= 1567.131 temperature= 2282.536 |
| E(poten)= 1159.0178547 grad= 12.0412803 ANGL= 45.0432348 |
| BOND= 4.1672863 CDIH= 62.0035610 HBDA= 2.4180792 |
| IMPR= 274.1417301 VDW= 0.0000000 eefxpot= -234.1363734 |
| hbond= 3.4919242 noe= 943.7129217 tDB= 58.1754907 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 2287.50
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step= 0 ---- time= 0 ---- delta_t= 0.0055743 --*
| E(kin)+E(poten)= 2737.332 E(kin)= 1567.131 temperature= 2282.536 |
| E(poten)= 1170.2007617 grad= 12.1037446 ANGL= 45.1919426 |
| BOND= 4.1672863 CDIH= 62.0035610 HBDA= 2.4180792 |
| IMPR= 276.4217627 VDW= 0.0000000 eefxpot= -236.0836820 |
| hbond= 3.4919242 noe= 952.9507367 tDB= 59.6391510 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step= 72 ---- time= 0.40175 ---- delta_t= 0.00631 --*
| E(kin)+E(poten)= 2656.457 E(kin)= 1567.265 temperature= 2282.731 |
| E(poten)= 1089.1919760 grad= 11.9128804 ANGL= 47.6683280 |
| BOND= 0.4582339 CDIH= 71.0399942 HBDA= 2.9835376 |
| IMPR= 237.9265796 VDW= 0.0000000 eefxpot= -355.0246518 |
| hbond= 9.8931712 noe= 1014.0111145 tDB= 60.2356688 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 2275.00
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step= 0 ---- time= 0 ---- delta_t= 0.00631 --*
| E(kin)+E(poten)= 2667.081 E(kin)= 1567.265 temperature= 2282.731 |
| E(poten)= 1099.8167969 grad= 11.9651021 ANGL= 47.8257038 |
| BOND= 0.4582339 CDIH= 71.0399942 HBDA= 2.9835376 |
| IMPR= 239.9054967 VDW= 0.0000000 eefxpot= -357.9775137 |
| hbond= 9.8931712 noe= 1023.9370198 tDB= 61.7511535 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step= 67 ---- time= 0.40026 ---- delta_t= 0.0065914 --*
| E(kin)+E(poten)= 2606.084 E(kin)= 1557.640 temperature= 2268.713 |
| E(poten)= 1048.4440162 grad= 11.9636349 ANGL= 38.5870622 |
| BOND= 5.9156419 CDIH= 103.8742188 HBDA= 0.4649505 |
| IMPR= 236.3705895 VDW= 0.0000000 eefxpot= -349.8049078 |
| hbond= 3.0815390 noe= 948.4376121 tDB= 61.5173099 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 2262.50
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step= 0 ---- time= 0 ---- delta_t= 0.0065914 --*
| E(kin)+E(poten)= 2616.100 E(kin)= 1557.640 temperature= 2268.713 |
| E(poten)= 1058.4597173 grad= 12.0121677 ANGL= 38.7144563 |
| BOND= 5.9156419 CDIH= 103.8742188 HBDA= 0.4649505 |
| IMPR= 238.3365138 VDW= 0.0000000 eefxpot= -352.7142797 |
| hbond= 3.0815390 noe= 957.7216343 tDB= 63.0650424 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step= 64 ---- time= 0.4067 ---- delta_t= 0.0070868 --*
| E(kin)+E(poten)= 2543.732 E(kin)= 1541.716 temperature= 2245.520 |
| E(poten)= 1002.0151644 grad= 11.2026183 ANGL= 49.7814756 |
| BOND= 1.0156652 CDIH= 41.9949828 HBDA= 2.9263006 |
| IMPR= 285.5605773 VDW= 0.0000000 eefxpot= -327.4815842 |
| hbond= 0.7107468 noe= 883.8999646 tDB= 63.6070357 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 2250.00
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step= 0 ---- time= 0 ---- delta_t= 0.0070868 --*
| E(kin)+E(poten)= 2553.800 E(kin)= 1541.716 temperature= 2245.520 |
| E(poten)= 1012.0835001 grad= 11.2665814 ANGL= 49.9458258 |
| BOND= 1.0156652 CDIH= 41.9949828 HBDA= 2.9263006 |
| IMPR= 287.9355250 VDW= 0.0000000 eefxpot= -330.2051801 |
| hbond= 0.7107468 noe= 892.5522728 tDB= 65.2073612 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step= 67 ---- time= 0.40521 ---- delta_t= 0.0052951 --*
| E(kin)+E(poten)= 2499.394 E(kin)= 1547.998 temperature= 2254.669 |
| E(poten)= 951.3962234 grad= 12.2548719 ANGL= 41.2488019 |
| BOND= 11.8292870 CDIH= 85.5252155 HBDA= 1.8303777 |
| IMPR= 251.3927789 VDW= 0.0000000 eefxpot= -368.5157819 |
| hbond= 7.7263849 noe= 855.4801230 tDB= 64.8790362 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 2237.50
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step= 0 ---- time= 0 ---- delta_t= 0.0052951 --*
| E(kin)+E(poten)= 2508.563 E(kin)= 1547.998 temperature= 2254.669 |
| E(poten)= 960.5647321 grad= 12.3048644 ANGL= 41.3849789 |
| BOND= 11.8292870 CDIH= 85.5252155 HBDA= 1.8303777 |
| IMPR= 253.4836650 VDW= 0.0000000 eefxpot= -371.5808043 |
| hbond= 7.7263849 noe= 863.8542835 tDB= 66.5113438 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step= 77 ---- time= 0.40065 ---- delta_t= 0.0061134 --*
| E(kin)+E(poten)= 2539.847 E(kin)= 1533.086 temperature= 2232.949 |
| E(poten)= 1006.7609690 grad= 12.2465795 ANGL= 40.3996159 |
| BOND= 5.9953252 CDIH= 98.0401270 HBDA= 1.8426519 |
| IMPR= 255.3748198 VDW= 0.0000000 eefxpot= -317.0880307 |
| hbond= 6.2357611 noe= 849.6772434 tDB= 66.2834555 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 2225.00
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step= 0 ---- time= 0 ---- delta_t= 0.0061134 --*
| E(kin)+E(poten)= 2549.452 E(kin)= 1533.086 temperature= 2232.949 |
| E(poten)= 1016.3659790 grad= 12.2999057 ANGL= 40.5329995 |
| BOND= 5.9953252 CDIH= 98.0401270 HBDA= 1.8426519 |
| IMPR= 257.4987845 VDW= 0.0000000 eefxpot= -319.7252672 |
| hbond= 6.2357611 noe= 857.9945003 tDB= 67.9510968 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step= 69 ---- time= 0.40565 ---- delta_t= 0.0059198 --*
| E(kin)+E(poten)= 2460.213 E(kin)= 1549.897 temperature= 2257.434 |
| E(poten)= 910.3164477 grad= 11.9971998 ANGL= 47.4185251 |
| BOND= 3.6154041 CDIH= 74.4195199 HBDA= 1.6810422 |
| IMPR= 251.5300821 VDW= 0.0000000 eefxpot= -385.5615977 |
| hbond= 3.0464768 noe= 845.7697062 tDB= 68.3972890 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 2212.50
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step= 0 ---- time= 0 ---- delta_t= 0.0059198 --*
| E(kin)+E(poten)= 2469.255 E(kin)= 1549.897 temperature= 2257.434 |
| E(poten)= 919.3581408 grad= 12.0528144 ANGL= 47.5750668 |
| BOND= 3.6154041 CDIH= 74.4195199 HBDA= 1.6810422 |
| IMPR= 253.6221047 VDW= 0.0000000 eefxpot= -388.7683854 |
| hbond= 3.0464768 noe= 854.0487781 tDB= 70.1181337 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step= 68 ---- time= 0.40245 ---- delta_t= 0.0071093 --*
| E(kin)+E(poten)= 2489.025 E(kin)= 1506.991 temperature= 2194.942 |
| E(poten)= 982.0337177 grad= 12.0647037 ANGL= 37.5666846 |
| BOND= 1.1614427 CDIH= 86.1593357 HBDA= 1.4624952 |
| IMPR= 307.3763505 VDW= 0.0000000 eefxpot= -366.5312679 |
| hbond= 0.7134519 noe= 843.6615318 tDB= 70.4636932 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 2200.00
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step= 0 ---- time= 0 ---- delta_t= 0.0071093 --*
| E(kin)+E(poten)= 2498.688 E(kin)= 1506.991 temperature= 2194.942 |
| E(poten)= 991.6969282 grad= 12.1250796 ANGL= 37.6907093 |
| BOND= 1.1614427 CDIH= 86.1593357 HBDA= 1.4624952 |
| IMPR= 309.9327243 VDW= 0.0000000 eefxpot= -369.5796187 |
| hbond= 0.7134519 noe= 851.9198725 tDB= 72.2365154 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step= 67 ---- time= 0.40522 ---- delta_t= 0.0052808 --*
| E(kin)+E(poten)= 2388.870 E(kin)= 1519.919 temperature= 2213.771 |
| E(poten)= 868.9514849 grad= 11.9849068 ANGL= 31.8037635 |
| BOND= 3.3137917 CDIH= 76.6887457 HBDA= 2.0108227 |
| IMPR= 305.8656242 VDW= 0.0000000 eefxpot= -373.6281608 |
| hbond= 2.5211553 noe= 748.5147474 tDB= 71.8609951 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 2187.50
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step= 0 ---- time= 0 ---- delta_t= 0.0052808 --*
| E(kin)+E(poten)= 2397.547 E(kin)= 1519.919 temperature= 2213.771 |
| E(poten)= 877.6279967 grad= 12.0473127 ANGL= 31.9087666 |
| BOND= 3.3137917 CDIH= 76.6887457 HBDA= 2.0108227 |
| IMPR= 308.4096489 VDW= 0.0000000 eefxpot= -376.7357976 |
| hbond= 2.5211553 noe= 755.8419068 tDB= 73.6689565 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step= 70 ---- time= 0.40192 ---- delta_t= 0.0068977 --*
| E(kin)+E(poten)= 2408.440 E(kin)= 1503.980 temperature= 2190.556 |
| E(poten)= 904.4601762 grad= 12.8107032 ANGL= 39.8173320 |
| BOND= 4.8291130 CDIH= 103.4191648 HBDA= 3.1191352 |
| IMPR= 311.7035849 VDW= 0.0000000 eefxpot= -415.9671427 |
| hbond= 0.6177992 noe= 783.6971123 tDB= 73.2240776 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 2175.00
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step= 0 ---- time= 0 ---- delta_t= 0.0068977 --*
| E(kin)+E(poten)= 2417.218 E(kin)= 1503.980 temperature= 2190.556 |
| E(poten)= 913.2381994 grad= 12.8677064 ANGL= 39.9487825 |
| BOND= 4.8291130 CDIH= 103.4191648 HBDA= 3.1191352 |
| IMPR= 314.2959429 VDW= 0.0000000 eefxpot= -419.4266338 |
| hbond= 0.6177992 noe= 791.3685555 tDB= 75.0663400 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step= 68 ---- time= 0.40691 ---- delta_t= 0.0070957 --*
| E(kin)+E(poten)= 2388.226 E(kin)= 1484.513 temperature= 2162.203 |
| E(poten)= 903.7128724 grad= 12.2909475 ANGL= 36.5330330 |
| BOND= 3.6021900 CDIH= 94.0128572 HBDA= 2.6893031 |
| IMPR= 239.7692633 VDW= 0.0000000 eefxpot= -399.1789114 |
| hbond= 2.7609886 noe= 848.3948641 tDB= 75.1292845 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 2162.50
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step= 0 ---- time= 0 ---- delta_t= 0.0070957 --*
| E(kin)+E(poten)= 2397.216 E(kin)= 1484.513 temperature= 2162.203 |
| E(poten)= 912.7026094 grad= 12.3428058 ANGL= 36.6536434 |
| BOND= 3.6021900 CDIH= 94.0128572 HBDA= 2.6893031 |
| IMPR= 241.7634573 VDW= 0.0000000 eefxpot= -402.4989373 |
| hbond= 2.7609886 noe= 856.6996257 tDB= 77.0194815 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step= 65 ---- time= 0.40125 ---- delta_t= 0.0061731 --*
| E(kin)+E(poten)= 2391.665 E(kin)= 1500.786 temperature= 2185.903 |
| E(poten)= 890.8791628 grad= 11.7096831 ANGL= 46.7065626 |
| BOND= 2.3412117 CDIH= 58.2961587 HBDA= 0.0940833 |
| IMPR= 266.3300015 VDW= 0.0000000 eefxpot= -383.7424887 |
| hbond= 4.3423959 noe= 819.7930022 tDB= 76.7182356 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 2150.00
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step= 0 ---- time= 0 ---- delta_t= 0.0061731 --*
| E(kin)+E(poten)= 2400.797 E(kin)= 1500.786 temperature= 2185.903 |
| E(poten)= 900.0118075 grad= 11.7715880 ANGL= 46.8607696 |
| BOND= 2.3412117 CDIH= 58.2961587 HBDA= 0.0940833 |
| IMPR= 268.5450572 VDW= 0.0000000 eefxpot= -386.9340591 |
| hbond= 4.3423959 noe= 827.8177604 tDB= 78.6484300 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step= 69 ---- time= 0.40185 ---- delta_t= 0.0065621 --*
| E(kin)+E(poten)= 2310.774 E(kin)= 1466.066 temperature= 2135.334 |
| E(poten)= 844.7086595 grad= 12.1427282 ANGL= 36.0968514 |
| BOND= 6.4584592 CDIH= 71.6950916 HBDA= 3.5603806 |
| IMPR= 273.4532072 VDW= 0.0000000 eefxpot= -438.2346665 |
| hbond= 4.7347864 noe= 808.4509465 tDB= 78.4936032 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 2137.50
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step= 0 ---- time= 0 ---- delta_t= 0.0065621 --*
| E(kin)+E(poten)= 2319.411 E(kin)= 1466.066 temperature= 2135.334 |
| E(poten)= 853.3457857 grad= 12.2023186 ANGL= 36.2160226 |
| BOND= 6.4584592 CDIH= 71.6950916 HBDA= 3.5603806 |
| IMPR= 275.7276391 VDW= 0.0000000 eefxpot= -441.8796591 |
| hbond= 4.7347864 noe= 816.3646175 tDB= 80.4684479 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step= 73 ---- time= 0.40366 ---- delta_t= 0.0053235 --*
| E(kin)+E(poten)= 2357.381 E(kin)= 1462.934 temperature= 2130.772 |
| E(poten)= 894.4469079 grad= 11.7340458 ANGL= 36.2369701 |
| BOND= 0.7524836 CDIH= 77.7272972 HBDA= 3.5528937 |
| IMPR= 254.3654776 VDW= 0.0000000 eefxpot= -415.4602991 |
| hbond= 3.4599041 noe= 852.6528429 tDB= 81.1593378 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 2125.00
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step= 0 ---- time= 0 ---- delta_t= 0.0053235 --*
| E(kin)+E(poten)= 2366.549 E(kin)= 1462.934 temperature= 2130.772 |
| E(poten)= 903.6151667 grad= 11.7929746 ANGL= 36.3566024 |
| BOND= 0.7524836 CDIH= 77.7272972 HBDA= 3.5528937 |
| IMPR= 256.4810218 VDW= 0.0000000 eefxpot= -418.9156605 |
| hbond= 3.4599041 noe= 860.9993760 tDB= 83.2012483 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step= 74 ---- time= 0.40435 ---- delta_t= 0.0064074 --*
| E(kin)+E(poten)= 2279.197 E(kin)= 1453.445 temperature= 2116.952 |
| E(poten)= 825.7522451 grad= 11.1275421 ANGL= 36.8448347 |
| BOND= 4.6331147 CDIH= 71.5899229 HBDA= 0.8628492 |
| IMPR= 277.2264980 VDW= 0.0000000 eefxpot= -471.2004563 |
| hbond= 10.7662189 noe= 812.3454276 tDB= 82.6838353 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 2112.50
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step= 0 ---- time= 0 ---- delta_t= 0.0064074 --*
| E(kin)+E(poten)= 2287.738 E(kin)= 1453.445 temperature= 2116.952 |
| E(poten)= 834.2926683 grad= 11.1860045 ANGL= 36.9664774 |
| BOND= 4.6331147 CDIH= 71.5899229 HBDA= 0.8628492 |
| IMPR= 279.5322192 VDW= 0.0000000 eefxpot= -475.1194788 |
| hbond= 10.7662189 noe= 820.2972356 tDB= 84.7641091 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step= 65 ---- time= 0.40288 ---- delta_t= 0.0063996 --*
| E(kin)+E(poten)= 2239.929 E(kin)= 1433.799 temperature= 2088.337 |
| E(poten)= 806.1300310 grad= 12.1553536 ANGL= 47.1918324 |
| BOND= 1.4952807 CDIH= 92.4304673 HBDA= 3.7372972 |
| IMPR= 231.7911151 VDW= 0.0000000 eefxpot= -456.5210258 |
| hbond= 8.1280535 noe= 792.8188327 tDB= 85.0581780 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 2100.00
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step= 0 ---- time= 0 ---- delta_t= 0.0063996 --*
| E(kin)+E(poten)= 2248.116 E(kin)= 1433.799 temperature= 2088.337 |
| E(poten)= 814.3174558 grad= 12.2099482 ANGL= 47.3476302 |
| BOND= 1.4952807 CDIH= 92.4304673 HBDA= 3.7372972 |
| IMPR= 233.7189419 VDW= 0.0000000 eefxpot= -460.3179509 |
| hbond= 8.1280535 noe= 800.5795609 tDB= 87.1981749 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step= 71 ---- time= 0.40578 ---- delta_t= 0.0059882 --*
| E(kin)+E(poten)= 2172.726 E(kin)= 1431.038 temperature= 2084.316 |
| E(poten)= 741.6873631 grad= 11.7573826 ANGL= 51.7728340 |
| BOND= 0.1685929 CDIH= 77.0599291 HBDA= 2.3050637 |
| IMPR= 209.4686310 VDW= 0.0000000 eefxpot= -435.3829449 |
| hbond= 18.4517475 noe= 730.6545610 tDB= 87.1889487 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 2087.50
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step= 0 ---- time= 0 ---- delta_t= 0.0059882 --*
| E(kin)+E(poten)= 2180.364 E(kin)= 1431.038 temperature= 2084.316 |
| E(poten)= 749.3252095 grad= 11.8115516 ANGL= 51.9437567 |
| BOND= 0.1685929 CDIH= 77.0599291 HBDA= 2.3050637 |
| IMPR= 211.2107609 VDW= 0.0000000 eefxpot= -439.0039818 |
| hbond= 18.4517475 noe= 737.8067723 tDB= 89.3825681 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step= 70 ---- time= 0.40414 ---- delta_t= 0.0062345 --*
| E(kin)+E(poten)= 2148.213 E(kin)= 1431.097 temperature= 2084.401 |
| E(poten)= 717.1166532 grad= 10.9621309 ANGL= 50.1735860 |
| BOND= 2.7698375 CDIH= 53.1239890 HBDA= 1.5367912 |
| IMPR= 211.5611884 VDW= 0.0000000 eefxpot= -428.4762658 |
| hbond= 6.5316298 noe= 730.1141102 tDB= 89.7817869 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 2075.00
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step= 0 ---- time= 0 ---- delta_t= 0.0062345 --*
| E(kin)+E(poten)= 2155.981 E(kin)= 1431.097 temperature= 2084.401 |
| E(poten)= 724.8839838 grad= 11.0199203 ANGL= 50.3392370 |
| BOND= 2.7698375 CDIH= 53.1239890 HBDA= 1.5367912 |
| IMPR= 213.3208128 VDW= 0.0000000 eefxpot= -432.0400447 |
| hbond= 6.5316298 noe= 737.2610836 tDB= 92.0406475 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step= 64 ---- time= 0.40416 ---- delta_t= 0.0065054 --*
| E(kin)+E(poten)= 2237.729 E(kin)= 1382.909 temperature= 2014.215 |
| E(poten)= 854.8200468 grad= 12.5467399 ANGL= 49.5053043 |
| BOND= 16.3876393 CDIH= 72.7533510 HBDA= 0.2209678 |
| IMPR= 259.5683764 VDW= 0.0000000 eefxpot= -434.1167598 |
| hbond= 15.2885451 noe= 783.4750928 tDB= 91.7375298 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 2062.50
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step= 0 ---- time= 0 ---- delta_t= 0.0065054 --*
| E(kin)+E(poten)= 2246.418 E(kin)= 1382.909 temperature= 2014.215 |
| E(poten)= 863.5091247 grad= 12.6001642 ANGL= 49.6687381 |
| BOND= 16.3876393 CDIH= 72.7533510 HBDA= 0.2209678 |
| IMPR= 261.7271534 VDW= 0.0000000 eefxpot= -437.7272200 |
| hbond= 15.2885451 noe= 791.1443878 tDB= 94.0455621 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step= 66 ---- time= 0.40131 ---- delta_t= 0.0068758 --*
| E(kin)+E(poten)= 2221.076 E(kin)= 1435.901 temperature= 2091.399 |
| E(poten)= 785.1747739 grad= 11.7732274 ANGL= 41.2113491 |
| BOND= 14.1606724 CDIH= 52.9558198 HBDA= 1.4180135 |
| IMPR= 265.3120925 VDW= 0.0000000 eefxpot= -458.0665009 |
| hbond= 3.2230534 noe= 770.5796669 tDB= 94.3806071 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 2050.00
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step= 0 ---- time= 0 ---- delta_t= 0.0068758 --*
| E(kin)+E(poten)= 2229.526 E(kin)= 1435.901 temperature= 2091.399 |
| E(poten)= 793.6251718 grad= 11.8308511 ANGL= 41.3474125 |
| BOND= 14.1606724 CDIH= 52.9558198 HBDA= 1.4180135 |
| IMPR= 267.5187595 VDW= 0.0000000 eefxpot= -461.8763544 |
| hbond= 3.2230534 noe= 778.1226306 tDB= 96.7551646 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step= 69 ---- time= 0.4041 ---- delta_t= 0.0059248 --*
| E(kin)+E(poten)= 2183.705 E(kin)= 1397.505 temperature= 2035.475 |
| E(poten)= 786.1999959 grad= 11.6546531 ANGL= 38.9238637 |
| BOND= 1.4789559 CDIH= 75.2424255 HBDA= 0.1698244 |
| IMPR= 229.4606729 VDW= 0.0000000 eefxpot= -434.9595207 |
| hbond= 3.5207279 noe= 775.9148288 tDB= 96.4482175 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 2037.50
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step= 0 ---- time= 0 ---- delta_t= 0.0059248 --*
| E(kin)+E(poten)= 2192.147 E(kin)= 1397.505 temperature= 2035.475 |
| E(poten)= 794.6412875 grad= 11.7118867 ANGL= 39.0523634 |
| BOND= 1.4789559 CDIH= 75.2424255 HBDA= 0.1698244 |
| IMPR= 231.3691265 VDW= 0.0000000 eefxpot= -438.5771344 |
| hbond= 3.5207279 noe= 783.5102074 tDB= 98.8747909 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step= 68 ---- time= 0.40287 ---- delta_t= 0.0054205 --*
| E(kin)+E(poten)= 2241.358 E(kin)= 1374.330 temperature= 2001.721 |
| E(poten)= 867.0271740 grad= 12.3720307 ANGL= 49.5933023 |
| BOND= 6.7707059 CDIH= 71.1605411 HBDA= 2.8721945 |
| IMPR= 244.1939856 VDW= 0.0000000 eefxpot= -409.7871261 |
| hbond= 5.5215189 noe= 797.5029198 tDB= 99.1991319 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 2025.00
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step= 0 ---- time= 0 ---- delta_t= 0.0054205 --*
| E(kin)+E(poten)= 2250.446 E(kin)= 1374.330 temperature= 2001.721 |
| E(poten)= 876.1160349 grad= 12.4323326 ANGL= 49.7570345 |
| BOND= 6.7707059 CDIH= 71.1605411 HBDA= 2.8721945 |
| IMPR= 246.2249034 VDW= 0.0000000 eefxpot= -413.1952525 |
| hbond= 5.5215189 noe= 805.3094623 tDB= 101.6949269 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step= 69 ---- time= 0.40075 ---- delta_t= 0.0060617 --*
| E(kin)+E(poten)= 2210.603 E(kin)= 1393.682 temperature= 2029.906 |
| E(poten)= 816.9213706 grad= 11.0813997 ANGL= 34.1899126 |
| BOND= 2.8653732 CDIH= 47.0852709 HBDA= 0.8808192 |
| IMPR= 264.9716389 VDW= 0.0000000 eefxpot= -485.5522972 |
| hbond= 12.0354887 noe= 839.6320044 tDB= 100.8131599 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 2012.50
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step= 0 ---- time= 0 ---- delta_t= 0.0060617 --*
| E(kin)+E(poten)= 2219.637 E(kin)= 1393.682 temperature= 2029.906 |
| E(poten)= 825.9549760 grad= 11.1466297 ANGL= 34.3027898 |
| BOND= 2.8653732 CDIH= 47.0852709 HBDA= 0.8808192 |
| IMPR= 267.1754309 VDW= 0.0000000 eefxpot= -489.5906776 |
| hbond= 12.0354887 noe= 847.8509317 tDB= 103.3495492 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step= 68 ---- time= 0.40496 ---- delta_t= 0.0069557 --*
| E(kin)+E(poten)= 2217.110 E(kin)= 1389.837 temperature= 2024.306 |
| E(poten)= 827.2727944 grad= 12.3451718 ANGL= 38.5287972 |
| BOND= 12.3318747 CDIH= 72.1488081 HBDA= 3.2206410 |
| IMPR= 219.0050003 VDW= 0.0000000 eefxpot= -473.5868486 |
| hbond= 18.0354178 noe= 833.2363670 tDB= 104.3527368 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 2000.00
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step= 0 ---- time= 0 ---- delta_t= 0.0069557 --*
| E(kin)+E(poten)= 2225.902 E(kin)= 1389.837 temperature= 2024.306 |
| E(poten)= 836.0645119 grad= 12.3976864 ANGL= 38.6559970 |
| BOND= 12.3318747 CDIH= 72.1488081 HBDA= 3.2206410 |
| IMPR= 220.8264982 VDW= 0.0000000 eefxpot= -477.5257424 |
| hbond= 18.0354178 noe= 841.3928325 tDB= 106.9781849 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step= 67 ---- time= 0.40589 ---- delta_t= 0.0057484 --*
| E(kin)+E(poten)= 2293.421 E(kin)= 1344.513 temperature= 1958.292 |
| E(poten)= 948.9079650 grad= 12.7771302 ANGL= 55.5066149 |
| BOND= 7.4071850 CDIH= 54.2168579 HBDA= 2.2889481 |
| IMPR= 260.7390516 VDW= 0.0000000 eefxpot= -375.1226678 |
| hbond= 10.4271781 noe= 826.8586036 tDB= 106.5861935 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 1987.50
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step= 0 ---- time= 0 ---- delta_t= 0.0057484 --*
| E(kin)+E(poten)= 2303.429 E(kin)= 1344.513 temperature= 1958.292 |
| E(poten)= 958.9154396 grad= 12.8428672 ANGL= 55.6898700 |
| BOND= 7.4071850 CDIH= 54.2168579 HBDA= 2.2889481 |
| IMPR= 262.9076236 VDW= 0.0000000 eefxpot= -378.2425706 |
| hbond= 10.4271781 noe= 834.9525291 tDB= 109.2678184 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step= 69 ---- time= 0.40006 ---- delta_t= 0.0065134 --*
| E(kin)+E(poten)= 2230.424 E(kin)= 1352.191 temperature= 1969.474 |
| E(poten)= 878.2326912 grad= 12.2330727 ANGL= 41.2366453 |
| BOND= 13.3004927 CDIH= 53.8471896 HBDA= 0.1477034 |
| IMPR= 270.8982590 VDW= 0.0000000 eefxpot= -480.5347761 |
| hbond= 15.8385212 noe= 855.3275173 tDB= 108.1711388 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 1975.00
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step= 0 ---- time= 0 ---- delta_t= 0.0065134 --*
| E(kin)+E(poten)= 2239.910 E(kin)= 1352.191 temperature= 1969.474 |
| E(poten)= 887.7194009 grad= 12.2967817 ANGL= 41.3727829 |
| BOND= 13.3004927 CDIH= 53.8471896 HBDA= 0.1477034 |
| IMPR= 273.1513361 VDW= 0.0000000 eefxpot= -484.5314126 |
| hbond= 15.8385212 noe= 863.7001433 tDB= 110.8926443 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step= 64 ---- time= 0.40017 ---- delta_t= 0.0057998 --*
| E(kin)+E(poten)= 2253.868 E(kin)= 1342.727 temperature= 1955.690 |
| E(poten)= 911.1414685 grad= 12.7777852 ANGL= 48.1548999 |
| BOND= 1.6682048 CDIH= 68.4384053 HBDA= 1.3612379 |
| IMPR= 268.2442675 VDW= 0.0000000 eefxpot= -434.7948315 |
| hbond= 4.0564046 noe= 842.5151395 tDB= 111.4977405 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 1962.50
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step= 0 ---- time= 0 ---- delta_t= 0.0057998 --*
| E(kin)+E(poten)= 2263.694 E(kin)= 1342.727 temperature= 1955.690 |
| E(poten)= 920.9675185 grad= 12.8467590 ANGL= 48.3138856 |
| BOND= 1.6682048 CDIH= 68.4384053 HBDA= 1.3612379 |
| IMPR= 270.4753250 VDW= 0.0000000 eefxpot= -438.4111335 |
| hbond= 4.0564046 noe= 850.7622385 tDB= 114.3029502 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step= 65 ---- time= 0.40414 ---- delta_t= 0.0071291 --*
| E(kin)+E(poten)= 2172.037 E(kin)= 1313.875 temperature= 1913.666 |
| E(poten)= 858.1629007 grad= 12.3886150 ANGL= 55.7725289 |
| BOND= 5.5417912 CDIH= 65.7273888 HBDA= 3.0274681 |
| IMPR= 239.6383758 VDW= 0.0000000 eefxpot= -489.2003190 |
| hbond= 4.1435505 noe= 860.3181321 tDB= 113.1939844 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 1950.00
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step= 0 ---- time= 0 ---- delta_t= 0.0071291 --*
| E(kin)+E(poten)= 2181.415 E(kin)= 1313.875 temperature= 1913.666 |
| E(poten)= 867.5408354 grad= 12.4483535 ANGL= 55.9566536 |
| BOND= 5.5417912 CDIH= 65.7273888 HBDA= 3.0274681 |
| IMPR= 241.6314220 VDW= 0.0000000 eefxpot= -493.2689448 |
| hbond= 4.1435505 noe= 868.7396373 tDB= 116.0418687 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step= 62 ---- time= 0.40191 ---- delta_t= 0.0063705 --*
| E(kin)+E(poten)= 2200.269 E(kin)= 1324.177 temperature= 1928.673 |
| E(poten)= 876.0910504 grad= 12.8561780 ANGL= 44.3537532 |
| BOND= 1.6925126 CDIH= 97.5574379 HBDA= 0.6280089 |
| IMPR= 235.0332239 VDW= 0.0000000 eefxpot= -485.0548070 |
| hbond= 2.7181946 noe= 862.5105524 tDB= 116.6521740 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 1937.50
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step= 0 ---- time= 0 ---- delta_t= 0.0063705 --*
| E(kin)+E(poten)= 2209.713 E(kin)= 1324.177 temperature= 1928.673 |
| E(poten)= 885.5358204 grad= 12.9137359 ANGL= 44.5001850 |
| BOND= 1.6925126 CDIH= 97.5574379 HBDA= 0.6280089 |
| IMPR= 236.9880884 VDW= 0.0000000 eefxpot= -489.0892003 |
| hbond= 2.7181946 noe= 870.9535048 tDB= 119.5870885 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step= 62 ---- time= 0.40655 ---- delta_t= 0.0079618 --*
| E(kin)+E(poten)= 2226.760 E(kin)= 1317.865 temperature= 1919.478 |
| E(poten)= 908.8954504 grad= 12.3482717 ANGL= 50.4541233 |
| BOND= 2.6414308 CDIH= 78.6032621 HBDA= 0.0470631 |
| IMPR= 224.6003135 VDW= 0.0000000 eefxpot= -537.4195776 |
| hbond= 16.7074401 noe= 953.6148585 tDB= 119.6465364 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 1925.00
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step= 0 ---- time= 0 ---- delta_t= 0.0079618 --*
| E(kin)+E(poten)= 2236.670 E(kin)= 1317.865 temperature= 1919.478 |
| E(poten)= 918.8052297 grad= 12.4070836 ANGL= 50.6206985 |
| BOND= 2.6414308 CDIH= 78.6032621 HBDA= 0.0470631 |
| IMPR= 226.4683073 VDW= 0.0000000 eefxpot= -541.8892794 |
| hbond= 16.7074401 noe= 962.9495681 tDB= 122.6567391 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step= 68 ---- time= 0.40078 ---- delta_t= 0.0063627 --*
| E(kin)+E(poten)= 2182.595 E(kin)= 1315.958 temperature= 1916.701 |
| E(poten)= 866.6370868 grad= 12.6175884 ANGL= 50.8242877 |
| BOND= 5.8347148 CDIH= 66.0057878 HBDA= 0.5804007 |
| IMPR= 231.2576817 VDW= 0.0000000 eefxpot= -484.8368159 |
| hbond= 26.8932185 noe= 847.7098994 tDB= 122.3679120 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 1912.50
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step= 0 ---- time= 0 ---- delta_t= 0.0063627 --*
| E(kin)+E(poten)= 2192.031 E(kin)= 1315.958 temperature= 1916.701 |
| E(poten)= 876.0726241 grad= 12.6807708 ANGL= 50.9920780 |
| BOND= 5.8347148 CDIH= 66.0057878 HBDA= 0.5804007 |
| IMPR= 233.1810616 VDW= 0.0000000 eefxpot= -488.8692242 |
| hbond= 26.8932185 noe= 856.0079807 tDB= 125.4466060 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step= 65 ---- time= 0.40472 ---- delta_t= 0.0075572 --*
| E(kin)+E(poten)= 2114.044 E(kin)= 1314.356 temperature= 1914.368 |
| E(poten)= 799.6879262 grad= 12.3860583 ANGL= 51.9270583 |
| BOND= 5.2325256 CDIH= 70.3001966 HBDA= 5.3308956 |
| IMPR= 214.2577050 VDW= 0.0000000 eefxpot= -481.3965904 |
| hbond= 13.2910127 noe= 794.7460779 tDB= 125.9990450 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 1900.00
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step= 0 ---- time= 0 ---- delta_t= 0.0075572 --*
| E(kin)+E(poten)= 2122.944 E(kin)= 1314.356 temperature= 1914.368 |
| E(poten)= 808.5873035 grad= 12.4468927 ANGL= 52.0984974 |
| BOND= 5.2325256 CDIH= 70.3001966 HBDA= 5.3308956 |
| IMPR= 216.0396643 VDW= 0.0000000 eefxpot= -485.4003163 |
| hbond= 13.2910127 noe= 802.5257124 tDB= 129.1691152 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step= 65 ---- time= 0.40399 ---- delta_t= 0.0064116 --*
| E(kin)+E(poten)= 2136.511 E(kin)= 1317.766 temperature= 1919.335 |
| E(poten)= 818.7449245 grad= 12.1390613 ANGL= 50.4779699 |
| BOND= 3.8381487 CDIH= 59.9756107 HBDA= 0.2483552 |
| IMPR= 257.6030161 VDW= 0.0000000 eefxpot= -556.1060476 |
| hbond= 12.7014382 noe= 860.0751628 tDB= 129.9312704 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 1887.50
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step= 0 ---- time= 0 ---- delta_t= 0.0064116 --*
| E(kin)+E(poten)= 2145.883 E(kin)= 1317.766 temperature= 1919.335 |
| E(poten)= 828.1169078 grad= 12.2050199 ANGL= 50.6446144 |
| BOND= 3.8381487 CDIH= 59.9756107 HBDA= 0.2483552 |
| IMPR= 259.7455594 VDW= 0.0000000 eefxpot= -560.7313089 |
| hbond= 12.7014382 noe= 868.4942500 tDB= 133.2002401 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step= 66 ---- time= 0.40521 ---- delta_t= 0.0072126 --*
| E(kin)+E(poten)= 2197.825 E(kin)= 1302.423 temperature= 1896.987 |
| E(poten)= 895.4024300 grad= 12.7329500 ANGL= 52.6796073 |
| BOND= 0.6677329 CDIH= 48.3398930 HBDA= 0.2037862 |
| IMPR= 316.7565865 VDW= 0.0000000 eefxpot= -530.4700938 |
| hbond= 4.3041615 noe= 871.0856773 tDB= 131.8350791 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 1875.00
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step= 0 ---- time= 0 ---- delta_t= 0.0072126 --*
| E(kin)+E(poten)= 2208.065 E(kin)= 1302.423 temperature= 1896.987 |
| E(poten)= 905.6426916 grad= 12.8099486 ANGL= 52.8535332 |
| BOND= 0.6677329 CDIH= 48.3398930 HBDA= 0.2037862 |
| IMPR= 319.3910468 VDW= 0.0000000 eefxpot= -534.8820066 |
| hbond= 4.3041615 noe= 879.6125686 tDB= 135.1519758 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step= 68 ---- time= 0.40407 ---- delta_t= 0.0066166 --*
| E(kin)+E(poten)= 2133.088 E(kin)= 1298.459 temperature= 1891.214 |
| E(poten)= 834.6287678 grad= 11.5908317 ANGL= 28.8310919 |
| BOND= 1.1932537 CDIH= 54.0222975 HBDA= 0.5753343 |
| IMPR= 282.2654313 VDW= 0.0000000 eefxpot= -466.4296857 |
| hbond= 1.0482248 noe= 797.0388781 tDB= 136.0839419 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 1862.50
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step= 0 ---- time= 0 ---- delta_t= 0.0066166 --*
| E(kin)+E(poten)= 2142.877 E(kin)= 1298.459 temperature= 1891.214 |
| E(poten)= 844.4180189 grad= 11.6625402 ANGL= 28.9262720 |
| BOND= 1.1932537 CDIH= 54.0222975 HBDA= 0.5753343 |
| IMPR= 284.6130913 VDW= 0.0000000 eefxpot= -470.3090779 |
| hbond= 1.0482248 noe= 804.8409020 tDB= 139.5077211 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step= 66 ---- time= 0.40223 ---- delta_t= 0.0072322 --*
| E(kin)+E(poten)= 2142.348 E(kin)= 1295.204 temperature= 1886.473 |
| E(poten)= 847.1432728 grad= 12.3002207 ANGL= 38.6361109 |
| BOND= 2.7765131 CDIH= 63.8727855 HBDA= 3.3154708 |
| IMPR= 262.1475940 VDW= 0.0000000 eefxpot= -503.4732764 |
| hbond= 10.4124525 noe= 831.9231618 tDB= 137.5324607 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 1850.00
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step= 0 ---- time= 0 ---- delta_t= 0.0072322 --*
| E(kin)+E(poten)= 2152.072 E(kin)= 1295.204 temperature= 1886.473 |
| E(poten)= 856.8674033 grad= 12.3685542 ANGL= 38.7636671 |
| BOND= 2.7765131 CDIH= 63.8727855 HBDA= 3.3154708 |
| IMPR= 264.3279263 VDW= 0.0000000 eefxpot= -507.6607610 |
| hbond= 10.4124525 noe= 840.0666692 tDB= 140.9926798 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step= 62 ---- time= 0.40304 ---- delta_t= 0.0064907 --*
| E(kin)+E(poten)= 2125.694 E(kin)= 1257.966 temperature= 1832.235 |
| E(poten)= 867.7285691 grad= 13.2736017 ANGL= 49.8575563 |
| BOND= 9.7573512 CDIH= 63.1132916 HBDA= 4.4158792 |
| IMPR= 288.8014974 VDW= 0.0000000 eefxpot= -513.6731011 |
| hbond= 2.4984078 noe= 820.8061471 tDB= 142.1515397 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 1837.50
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step= 0 ---- time= 0 ---- delta_t= 0.0064907 --*
| E(kin)+E(poten)= 2135.600 E(kin)= 1257.966 temperature= 1832.235 |
| E(poten)= 877.6341000 grad= 13.3443613 ANGL= 50.0221587 |
| BOND= 9.7573512 CDIH= 63.1132916 HBDA= 4.4158792 |
| IMPR= 291.2034448 VDW= 0.0000000 eefxpot= -517.9452944 |
| hbond= 2.4984078 noe= 828.8408808 tDB= 145.7279802 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step= 62 ---- time= 0.40215 ---- delta_t= 0.0070448 --*
| E(kin)+E(poten)= 2088.685 E(kin)= 1280.133 temperature= 1864.522 |
| E(poten)= 808.5524397 grad= 12.5888246 ANGL= 51.4925965 |
| BOND= 2.6753304 CDIH= 69.5025157 HBDA= 0.3804757 |
| IMPR= 247.6511290 VDW= 0.0000000 eefxpot= -549.6169838 |
| hbond= 6.3299009 noe= 834.2699806 tDB= 145.8674946 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 1825.00
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step= 0 ---- time= 0 ---- delta_t= 0.0070448 --*
| E(kin)+E(poten)= 2098.180 E(kin)= 1280.133 temperature= 1864.522 |
| E(poten)= 818.0473628 grad= 12.6522134 ANGL= 51.6625940 |
| BOND= 2.6753304 CDIH= 69.5025157 HBDA= 0.3804757 |
| IMPR= 249.7108788 VDW= 0.0000000 eefxpot= -554.1882268 |
| hbond= 6.3299009 noe= 842.4364749 tDB= 149.5374192 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step= 62 ---- time= 0.40175 ---- delta_t= 0.0073651 --*
| E(kin)+E(poten)= 2138.598 E(kin)= 1252.409 temperature= 1824.142 |
| E(poten)= 886.1886313 grad= 12.6728090 ANGL= 38.8874374 |
| BOND= 7.5100343 CDIH= 64.5480654 HBDA= 5.0550108 |
| IMPR= 264.1450681 VDW= 0.0000000 eefxpot= -563.5817435 |
| hbond= 11.4803073 noe= 907.7360654 tDB= 150.4083861 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 1812.50
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step= 0 ---- time= 0 ---- delta_t= 0.0073651 --*
| E(kin)+E(poten)= 2148.906 E(kin)= 1252.409 temperature= 1824.142 |
| E(poten)= 896.4963747 grad= 12.7385934 ANGL= 39.0158229 |
| BOND= 7.5100343 CDIH= 64.5480654 HBDA= 5.0550108 |
| IMPR= 266.3419878 VDW= 0.0000000 eefxpot= -568.2691064 |
| hbond= 11.4803073 noe= 916.6216934 tDB= 154.1925593 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step= 60 ---- time= 0.40227 ---- delta_t= 0.0072876 --*
| E(kin)+E(poten)= 2133.199 E(kin)= 1245.569 temperature= 1814.179 |
| E(poten)= 887.6300555 grad= 12.9980292 ANGL= 40.9399461 |
| BOND= 5.2319626 CDIH= 85.6541735 HBDA= 0.8357809 |
| IMPR= 265.0649475 VDW= 0.0000000 eefxpot= -578.3209359 |
| hbond= 7.4376571 noe= 907.9645072 tDB= 152.8220166 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 1800.00
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step= 0 ---- time= 0 ---- delta_t= 0.0072876 --*
| E(kin)+E(poten)= 2143.462 E(kin)= 1245.569 temperature= 1814.179 |
| E(poten)= 897.8927076 grad= 13.0619646 ANGL= 41.0751091 |
| BOND= 5.2319626 CDIH= 85.6541735 HBDA= 0.8357809 |
| IMPR= 267.2694422 VDW= 0.0000000 eefxpot= -583.1307210 |
| hbond= 7.4376571 noe= 916.8523792 tDB= 156.6669241 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step= 63 ---- time= 0.40518 ---- delta_t= 0.0063123 --*
| E(kin)+E(poten)= 2165.597 E(kin)= 1232.194 temperature= 1794.698 |
| E(poten)= 933.4034693 grad= 13.4468612 ANGL= 51.8203835 |
| BOND= 9.2652034 CDIH= 93.0515003 HBDA= 4.6930580 |
| IMPR= 261.0356569 VDW= 0.0000000 eefxpot= -572.7574804 |
| hbond= 9.0179578 noe= 920.0960453 tDB= 157.1811444 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 1787.50
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step= 0 ---- time= 0 ---- delta_t= 0.0063123 --*
| E(kin)+E(poten)= 2176.137 E(kin)= 1232.194 temperature= 1794.698 |
| E(poten)= 943.9429653 grad= 13.5111098 ANGL= 51.9914679 |
| BOND= 9.2652034 CDIH= 93.0515003 HBDA= 4.6930580 |
| IMPR= 263.2067588 VDW= 0.0000000 eefxpot= -577.5212543 |
| hbond= 9.0179578 noe= 929.1025655 tDB= 161.1357078 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step= 62 ---- time= 0.40671 ---- delta_t= 0.0067806 --*
| E(kin)+E(poten)= 2051.679 E(kin)= 1201.673 temperature= 1750.244 |
| E(poten)= 850.0062763 grad= 13.5585462 ANGL= 46.7325959 |
| BOND= 6.4507674 CDIH= 90.3567783 HBDA= 2.2040257 |
| IMPR= 279.5028266 VDW= 0.0000000 eefxpot= -581.2978185 |
| hbond= 3.1670860 noe= 838.9423645 tDB= 163.9476505 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 1775.00
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step= 0 ---- time= 0 ---- delta_t= 0.0067806 --*
| E(kin)+E(poten)= 2061.661 E(kin)= 1201.673 temperature= 1750.244 |
| E(poten)= 859.9875632 grad= 13.6261442 ANGL= 46.8868811 |
| BOND= 6.4507674 CDIH= 90.3567783 HBDA= 2.2040257 |
| IMPR= 281.8274900 VDW= 0.0000000 eefxpot= -586.1325523 |
| hbond= 3.1670860 noe= 847.1546272 tDB= 168.0724598 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step= 66 ---- time= 0.40714 ---- delta_t= 0.007386 --*
| E(kin)+E(poten)= 2038.341 E(kin)= 1245.125 temperature= 1813.533 |
| E(poten)= 793.2157197 grad= 11.7124889 ANGL= 35.5694976 |
| BOND= 2.9075643 CDIH= 83.8622231 HBDA= 3.6411712 |
| IMPR= 210.0236545 VDW= 0.0000000 eefxpot= -614.8411906 |
| hbond= 2.8799245 noe= 903.3807727 tDB= 165.7921024 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 1762.50
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step= 0 ---- time= 0 ---- delta_t= 0.007386 --*
| E(kin)+E(poten)= 2048.106 E(kin)= 1245.125 temperature= 1813.533 |
| E(poten)= 802.9805016 grad= 11.7711444 ANGL= 35.6869258 |
| BOND= 2.9075643 CDIH= 83.8622231 HBDA= 3.6411712 |
| IMPR= 211.7704396 VDW= 0.0000000 eefxpot= -619.9548786 |
| hbond= 2.8799245 noe= 912.2238229 tDB= 169.9633089 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step= 63 ---- time= 0.4049 ---- delta_t= 0.0069856 --*
| E(kin)+E(poten)= 1976.922 E(kin)= 1189.247 temperature= 1732.145 |
| E(poten)= 787.6751150 grad= 12.9540226 ANGL= 43.2808177 |
| BOND= 2.6797394 CDIH= 83.1319111 HBDA= 5.9167558 |
| IMPR= 278.4377344 VDW= 0.0000000 eefxpot= -618.7109695 |
| hbond= 13.6884689 noe= 810.3402703 tDB= 168.9103868 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 1750.00
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step= 0 ---- time= 0 ---- delta_t= 0.0069856 --*
| E(kin)+E(poten)= 1986.417 E(kin)= 1189.247 temperature= 1732.145 |
| E(poten)= 797.1697886 grad= 13.0230670 ANGL= 43.4237126 |
| BOND= 2.6797394 CDIH= 83.1319111 HBDA= 5.9167558 |
| IMPR= 280.7535305 VDW= 0.0000000 eefxpot= -623.8568540 |
| hbond= 13.6884689 noe= 818.2724537 tDB= 173.1600706 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step= 60 ---- time= 0.40469 ---- delta_t= 0.0071151 --*
| E(kin)+E(poten)= 2078.573 E(kin)= 1194.534 temperature= 1739.847 |
| E(poten)= 884.0388488 grad= 13.4695460 ANGL= 52.3595045 |
| BOND= 4.2320903 CDIH= 65.2218596 HBDA= 4.1952636 |
| IMPR= 279.3145626 VDW= 0.0000000 eefxpot= -515.1347611 |
| hbond= 14.8738542 noe= 807.0176251 tDB= 171.9588500 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 1737.50
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step= 0 ---- time= 0 ---- delta_t= 0.0071151 --*
| E(kin)+E(poten)= 2089.011 E(kin)= 1194.534 temperature= 1739.847 |
| E(poten)= 894.4765346 grad= 13.5419304 ANGL= 52.5323657 |
| BOND= 4.2320903 CDIH= 65.2218596 HBDA= 4.1952636 |
| IMPR= 281.6375858 VDW= 0.0000000 eefxpot= -519.4190704 |
| hbond= 14.8738542 noe= 814.9173656 tDB= 176.2852202 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step= 61 ---- time= 0.40138 ---- delta_t= 0.0071872 --*
| E(kin)+E(poten)= 1975.277 E(kin)= 1203.045 temperature= 1752.243 |
| E(poten)= 772.2323994 grad= 11.7094144 ANGL= 29.4025124 |
| BOND= 4.9506767 CDIH= 55.5992713 HBDA= 0.2585345 |
| IMPR= 239.8303162 VDW= 0.0000000 eefxpot= -567.1279683 |
| hbond= 12.8328704 noe= 818.0468046 tDB= 178.4393818 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 1725.00
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step= 0 ---- time= 0 ---- delta_t= 0.0071872 --*
| E(kin)+E(poten)= 1985.149 E(kin)= 1203.045 temperature= 1752.243 |
| E(poten)= 782.1043966 grad= 11.7762875 ANGL= 29.4995819 |
| BOND= 4.9506767 CDIH= 55.5992713 HBDA= 0.2585345 |
| IMPR= 241.8249871 VDW= 0.0000000 eefxpot= -571.8447769 |
| hbond= 12.8328704 noe= 826.0544570 tDB= 182.9287948 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step= 57 ---- time= 0.40063 ---- delta_t= 0.0065894 --*
| E(kin)+E(poten)= 2014.441 E(kin)= 1197.909 temperature= 1744.762 |
| E(poten)= 816.5317256 grad= 12.7053844 ANGL= 48.7449098 |
| BOND= 4.2785084 CDIH= 70.6315455 HBDA= 5.2563075 |
| IMPR= 236.8519857 VDW= 0.0000000 eefxpot= -638.1318629 |
| hbond= 19.4848568 noe= 886.4888798 tDB= 182.9265950 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 1712.50
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step= 0 ---- time= 0 ---- delta_t= 0.0065894 --*
| E(kin)+E(poten)= 2024.545 E(kin)= 1197.909 temperature= 1744.762 |
| E(poten)= 826.6351780 grad= 12.7703958 ANGL= 48.9058410 |
| BOND= 4.2785084 CDIH= 70.6315455 HBDA= 5.2563075 |
| IMPR= 238.8219300 VDW= 0.0000000 eefxpot= -643.4393303 |
| hbond= 19.4848568 noe= 895.1666257 tDB= 187.5288933 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step= 64 ---- time= 0.40137 ---- delta_t= 0.0074809 --*
| E(kin)+E(poten)= 2058.231 E(kin)= 1196.096 temperature= 1742.121 |
| E(poten)= 862.1353182 grad= 13.4750003 ANGL= 61.7761849 |
| BOND= 3.8752842 CDIH= 78.7773694 HBDA= 3.6022770 |
| IMPR= 244.2782628 VDW= 0.0000000 eefxpot= -638.2401553 |
| hbond= 20.7257032 noe= 898.8337987 tDB= 188.5065933 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 1700.00
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step= 0 ---- time= 0 ---- delta_t= 0.0074809 --*
| E(kin)+E(poten)= 2068.700 E(kin)= 1196.096 temperature= 1742.121 |
| E(poten)= 872.6037973 grad= 13.5402516 ANGL= 61.9801329 |
| BOND= 3.8752842 CDIH= 78.7773694 HBDA= 3.6022770 |
| IMPR= 246.3099536 VDW= 0.0000000 eefxpot= -643.5484733 |
| hbond= 20.7257032 noe= 907.6322484 tDB= 193.2493018 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step= 64 ---- time= 0.40545 ---- delta_t= 0.0064449 --*
| E(kin)+E(poten)= 2039.425 E(kin)= 1157.595 temperature= 1686.044 |
| E(poten)= 881.8303372 grad= 13.5815602 ANGL= 58.6754412 |
| BOND= 2.2728031 CDIH= 53.0641773 HBDA= 3.4585317 |
| IMPR= 288.7116154 VDW= 0.0000000 eefxpot= -652.7588509 |
| hbond= 17.7908335 noe= 919.1883995 tDB= 191.4273864 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 1687.50
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step= 0 ---- time= 0 ---- delta_t= 0.0064449 --*
| E(kin)+E(poten)= 2050.405 E(kin)= 1157.595 temperature= 1686.044 |
| E(poten)= 892.8101417 grad= 13.6582445 ANGL= 58.8691538 |
| BOND= 2.2728031 CDIH= 53.0641773 HBDA= 3.4585317 |
| IMPR= 291.1128534 VDW= 0.0000000 eefxpot= -658.1878993 |
| hbond= 17.7908335 noe= 928.1861284 tDB= 196.2435599 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step= 60 ---- time= 0.4013 ---- delta_t= 0.0071717 --*
| E(kin)+E(poten)= 1974.544 E(kin)= 1156.448 temperature= 1684.373 |
| E(poten)= 818.0967017 grad= 13.6426145 ANGL= 69.4255607 |
| BOND= 1.8223140 CDIH= 59.3190056 HBDA= 0.4837134 |
| IMPR= 252.9182057 VDW= 0.0000000 eefxpot= -626.6518670 |
| hbond= 4.0167542 noe= 863.2072511 tDB= 193.5557641 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 1675.00
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step= 0 ---- time= 0 ---- delta_t= 0.0071717 --*
| E(kin)+E(poten)= 1984.985 E(kin)= 1156.448 temperature= 1684.373 |
| E(poten)= 828.5369937 grad= 13.7170681 ANGL= 69.6547631 |
| BOND= 1.8223140 CDIH= 59.3190056 HBDA= 0.4837134 |
| IMPR= 255.0217473 VDW= 0.0000000 eefxpot= -631.8637822 |
| hbond= 4.0167542 noe= 871.6569652 tDB= 198.4255132 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step= 58 ---- time= 0.40644 ---- delta_t= 0.007739 --*
| E(kin)+E(poten)= 1947.689 E(kin)= 1132.003 temperature= 1648.769 |
| E(poten)= 815.6863405 grad= 13.4551260 ANGL= 63.5970228 |
| BOND= 3.7804302 CDIH= 69.2962301 HBDA= 5.1979951 |
| IMPR= 230.1670824 VDW= 0.0000000 eefxpot= -678.3787366 |
| hbond= 15.0351820 noe= 907.8105713 tDB= 199.1805633 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 1662.50
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step= 0 ---- time= 0 ---- delta_t= 0.007739 --*
| E(kin)+E(poten)= 1958.069 E(kin)= 1132.003 temperature= 1648.769 |
| E(poten)= 826.0661635 grad= 13.5221811 ANGL= 63.8069896 |
| BOND= 3.7804302 CDIH= 69.2962301 HBDA= 5.1979951 |
| IMPR= 232.0814084 VDW= 0.0000000 eefxpot= -684.0208903 |
| hbond= 15.0351820 noe= 916.6970177 tDB= 204.1918007 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step= 66 ---- time= 0.40122 ---- delta_t= 0.0057469 --*
| E(kin)+E(poten)= 2058.922 E(kin)= 1146.884 temperature= 1670.444 |
| E(poten)= 912.0372398 grad= 13.8456036 ANGL= 50.6013732 |
| BOND= 6.3841906 CDIH= 84.2133590 HBDA= 4.2869793 |
| IMPR= 271.2381829 VDW= 0.0000000 eefxpot= -677.5477300 |
| hbond= 12.4044599 noe= 956.1158143 tDB= 204.3406106 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 1650.00
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step= 0 ---- time= 0 ---- delta_t= 0.0057469 --*
| E(kin)+E(poten)= 2070.210 E(kin)= 1146.884 temperature= 1670.444 |
| E(poten)= 923.3253902 grad= 13.9171646 ANGL= 50.7684303 |
| BOND= 6.3841906 CDIH= 84.2133590 HBDA= 4.2869793 |
| IMPR= 273.4940372 VDW= 0.0000000 eefxpot= -683.1828104 |
| hbond= 12.4044599 noe= 965.4750449 tDB= 209.4816994 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step= 62 ---- time= 0.40299 ---- delta_t= 0.0062741 --*
| E(kin)+E(poten)= 2063.213 E(kin)= 1125.420 temperature= 1639.181 |
| E(poten)= 937.7927669 grad= 15.1324568 ANGL= 62.6262216 |
| BOND= 1.0745339 CDIH= 85.7977675 HBDA= 8.6819392 |
| IMPR= 314.6251247 VDW= 0.0000000 eefxpot= -676.1388704 |
| hbond= 11.7534463 noe= 918.0151176 tDB= 211.3574866 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 1637.50
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step= 0 ---- time= 0 ---- delta_t= 0.0062741 --*
| E(kin)+E(poten)= 2074.716 E(kin)= 1125.420 temperature= 1639.181 |
| E(poten)= 949.2965607 grad= 15.2150779 ANGL= 62.8329801 |
| BOND= 1.0745339 CDIH= 85.7977675 HBDA= 8.6819392 |
| IMPR= 317.2419409 VDW= 0.0000000 eefxpot= -681.7624873 |
| hbond= 11.7534463 noe= 927.0013469 tDB= 216.6750932 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step= 62 ---- time= 0.40519 ---- delta_t= 0.0066498 --*
| E(kin)+E(poten)= 2010.778 E(kin)= 1108.882 temperature= 1615.093 |
| E(poten)= 901.8962869 grad= 14.0579754 ANGL= 67.0944441 |
| BOND= 3.5118479 CDIH= 58.8476947 HBDA= 0.5967386 |
| IMPR= 320.7722409 VDW= 0.0000000 eefxpot= -687.9290618 |
| hbond= 15.5511025 noe= 907.0711824 tDB= 216.3800976 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 1625.00
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step= 0 ---- time= 0 ---- delta_t= 0.0066498 --*
| E(kin)+E(poten)= 2022.269 E(kin)= 1108.882 temperature= 1615.093 |
| E(poten)= 913.3871931 grad= 14.1386068 ANGL= 67.3159542 |
| BOND= 3.5118479 CDIH= 58.8476947 HBDA= 0.5967386 |
| IMPR= 323.4401201 VDW= 0.0000000 eefxpot= -693.6506034 |
| hbond= 15.5511025 noe= 915.9502602 tDB= 221.8240782 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step= 66 ---- time= 0.4037 ---- delta_t= 0.0057902 --*
| E(kin)+E(poten)= 1942.916 E(kin)= 1117.532 temperature= 1627.692 |
| E(poten)= 825.3836430 grad= 12.9229730 ANGL= 47.3344204 |
| BOND= 8.6538894 CDIH= 65.9243885 HBDA= 1.7703159 |
| IMPR= 225.6256716 VDW= 0.0000000 eefxpot= -620.5602382 |
| hbond= 11.4426886 noe= 863.7033423 tDB= 221.4891645 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 1612.50
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step= 0 ---- time= 0 ---- delta_t= 0.0057902 --*
| E(kin)+E(poten)= 1953.814 E(kin)= 1117.532 temperature= 1627.692 |
| E(poten)= 836.2823318 grad= 12.9911343 ANGL= 47.4906916 |
| BOND= 8.6538894 CDIH= 65.9243885 HBDA= 1.7703159 |
| IMPR= 227.5022357 VDW= 0.0000000 eefxpot= -625.7215352 |
| hbond= 11.4426886 noe= 872.1579888 tDB= 227.0616684 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step= 68 ---- time= 0.40007 ---- delta_t= 0.0063019 --*
| E(kin)+E(poten)= 1910.838 E(kin)= 1109.951 temperature= 1616.650 |
| E(poten)= 800.8867713 grad= 13.2126208 ANGL= 52.5050845 |
| BOND= 4.9915308 CDIH= 46.4497068 HBDA= 4.1828465 |
| IMPR= 268.5513546 VDW= 0.0000000 eefxpot= -685.0301659 |
| hbond= 7.1440776 noe= 877.2280163 tDB= 224.8643200 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 1600.00
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step= 0 ---- time= 0 ---- delta_t= 0.0063019 --*
| E(kin)+E(poten)= 1921.792 E(kin)= 1109.951 temperature= 1616.650 |
| E(poten)= 811.8407093 grad= 13.2905656 ANGL= 52.6784226 |
| BOND= 4.9915308 CDIH= 46.4497068 HBDA= 4.1828465 |
| IMPR= 270.7848909 VDW= 0.0000000 eefxpot= -690.7275483 |
| hbond= 7.1440776 noe= 885.8150356 tDB= 230.5217467 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step= 66 ---- time= 0.40599 ---- delta_t= 0.0067113 --*
| E(kin)+E(poten)= 2040.888 E(kin)= 1123.808 temperature= 1636.833 |
| E(poten)= 917.0799580 grad= 13.6724194 ANGL= 51.0755437 |
| BOND= 5.5699340 CDIH= 54.1581456 HBDA= 2.5195111 |
| IMPR= 274.5878646 VDW= 0.0000000 eefxpot= -672.4866111 |
| hbond= 7.1265119 noe= 962.1130353 tDB= 232.4160229 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 1587.50
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step= 0 ---- time= 0 ---- delta_t= 0.0067113 --*
| E(kin)+E(poten)= 2053.013 E(kin)= 1123.808 temperature= 1636.833 |
| E(poten)= 929.2045842 grad= 13.7496572 ANGL= 51.2441723 |
| BOND= 5.5699340 CDIH= 54.1581456 HBDA= 2.5195111 |
| IMPR= 276.8716377 VDW= 0.0000000 eefxpot= -678.0797454 |
| hbond= 7.1265119 noe= 971.5309495 tDB= 238.2634676 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step= 67 ---- time= 0.40482 ---- delta_t= 0.006297 --*
| E(kin)+E(poten)= 1865.177 E(kin)= 1072.038 temperature= 1561.430 |
| E(poten)= 793.1386576 grad= 13.1962268 ANGL= 56.3320783 |
| BOND= 0.9979046 CDIH= 73.6016231 HBDA= 1.3843375 |
| IMPR= 210.6177693 VDW= 0.0000000 eefxpot= -723.5210696 |
| hbond= 13.8244820 noe= 922.2387204 tDB= 237.6628121 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 1575.00
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step= 0 ---- time= 0 ---- delta_t= 0.006297 --*
| E(kin)+E(poten)= 1876.104 E(kin)= 1072.038 temperature= 1561.430 |
| E(poten)= 804.0658329 grad= 13.2649318 ANGL= 56.5180535 |
| BOND= 0.9979046 CDIH= 73.6016231 HBDA= 1.3843375 |
| IMPR= 212.3694606 VDW= 0.0000000 eefxpot= -729.5385368 |
| hbond= 13.8244820 noe= 931.2662697 tDB= 243.6422388 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step= 71 ---- time= 0.40118 ---- delta_t= 0.0065794 --*
| E(kin)+E(poten)= 1947.376 E(kin)= 1065.612 temperature= 1552.070 |
| E(poten)= 881.7640685 grad= 12.8725935 ANGL= 61.7179430 |
| BOND= 1.6787099 CDIH= 71.3526477 HBDA= 2.1274031 |
| IMPR= 196.5140459 VDW= 0.0000000 eefxpot= -668.8069525 |
| hbond= 16.4644234 noe= 956.2658534 tDB= 244.4499946 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 1562.50
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step= 0 ---- time= 0 ---- delta_t= 0.0065794 --*
| E(kin)+E(poten)= 1959.162 E(kin)= 1065.612 temperature= 1552.070 |
| E(poten)= 893.5505022 grad= 12.9409629 ANGL= 61.9216974 |
| BOND= 1.6787099 CDIH= 71.3526477 HBDA= 2.1274031 |
| IMPR= 198.1485127 VDW= 0.0000000 eefxpot= -674.3696222 |
| hbond= 16.4644234 noe= 965.6265215 tDB= 250.6002088 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step= 63 ---- time= 0.4022 ---- delta_t= 0.0065823 --*
| E(kin)+E(poten)= 1952.033 E(kin)= 1102.897 temperature= 1606.376 |
| E(poten)= 849.1362733 grad= 12.4442408 ANGL= 40.5846597 |
| BOND= 0.6429160 CDIH= 77.0313455 HBDA= 5.1626163 |
| IMPR= 235.7185709 VDW= 0.0000000 eefxpot= -770.1912612 |
| hbond= 22.2765272 noe= 986.7103404 tDB= 251.2005585 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 1550.00
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step= 0 ---- time= 0 ---- delta_t= 0.0065823 --*
| E(kin)+E(poten)= 1963.701 E(kin)= 1102.897 temperature= 1606.376 |
| E(poten)= 860.8038227 grad= 12.5142515 ANGL= 40.7186486 |
| BOND= 0.6429160 CDIH= 77.0313455 HBDA= 5.1626163 |
| IMPR= 237.6790680 VDW= 0.0000000 eefxpot= -776.5970261 |
| hbond= 22.2765272 noe= 996.3691323 tDB= 257.5205950 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step= 64 ---- time= 0.40386 ---- delta_t= 0.0064141 --*
| E(kin)+E(poten)= 1989.275 E(kin)= 1056.079 temperature= 1538.185 |
| E(poten)= 933.1959595 grad= 14.3009296 ANGL= 77.1554377 |
| BOND= 1.0383410 CDIH= 73.1454466 HBDA= 1.8341553 |
| IMPR= 236.5394781 VDW= 0.0000000 eefxpot= -733.6290524 |
| hbond= 11.5997581 noe= 1006.4331215 tDB= 259.0792734 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 1537.50
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step= 0 ---- time= 0 ---- delta_t= 0.0064141 --*
| E(kin)+E(poten)= 2001.765 E(kin)= 1056.079 temperature= 1538.185 |
| E(poten)= 945.6863788 grad= 14.3758066 ANGL= 77.4101676 |
| BOND= 1.0383410 CDIH= 73.1454466 HBDA= 1.8341553 |
| IMPR= 238.5067544 VDW= 0.0000000 eefxpot= -739.7305751 |
| hbond= 11.5997581 noe= 1016.2848208 tDB= 265.5975101 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step= 69 ---- time= 0.40297 ---- delta_t= 0.0067364 --*
| E(kin)+E(poten)= 1946.719 E(kin)= 1070.862 temperature= 1559.717 |
| E(poten)= 875.8570652 grad= 13.5044035 ANGL= 53.1911622 |
| BOND= 0.6625739 CDIH= 81.6505473 HBDA= 1.5195519 |
| IMPR= 262.6336412 VDW= 0.0000000 eefxpot= -728.6007132 |
| hbond= 7.5230528 noe= 934.7754883 tDB= 262.5017607 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 1525.00
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step= 0 ---- time= 0 ---- delta_t= 0.0067364 --*
| E(kin)+E(poten)= 1958.773 E(kin)= 1070.862 temperature= 1559.717 |
| E(poten)= 887.9117620 grad= 13.5808289 ANGL= 53.3667664 |
| BOND= 0.6625739 CDIH= 81.6505473 HBDA= 1.5195519 |
| IMPR= 264.8180252 VDW= 0.0000000 eefxpot= -734.6606517 |
| hbond= 7.5230528 noe= 943.9258634 tDB= 269.1060328 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step= 64 ---- time= 0.40695 ---- delta_t= 0.0074443 --*
| E(kin)+E(poten)= 1902.687 E(kin)= 1058.550 temperature= 1541.784 |
| E(poten)= 844.1371813 grad= 12.5221206 ANGL= 45.4279426 |
| BOND= 6.6727189 CDIH= 56.1572953 HBDA= 5.2968797 |
| IMPR= 251.4463723 VDW= 0.0000000 eefxpot= -768.4048662 |
| hbond= 5.2876381 noe= 971.6597866 tDB= 270.5934140 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 1512.50
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step= 0 ---- time= 0 ---- delta_t= 0.0074443 --*
| E(kin)+E(poten)= 1914.857 E(kin)= 1058.550 temperature= 1541.784 |
| E(poten)= 856.3070684 grad= 12.5949271 ANGL= 45.5779232 |
| BOND= 6.6727189 CDIH= 56.1572953 HBDA= 5.2968797 |
| IMPR= 253.5376464 VDW= 0.0000000 eefxpot= -774.7956728 |
| hbond= 5.2876381 noe= 981.1710621 tDB= 277.4015775 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step= 64 ---- time= 0.40261 ---- delta_t= 0.0068943 --*
| E(kin)+E(poten)= 1919.929 E(kin)= 1030.917 temperature= 1501.537 |
| E(poten)= 889.0117674 grad= 13.6334873 ANGL= 71.9241261 |
| BOND= 0.6897803 CDIH= 79.4569461 HBDA= 2.0809558 |
| IMPR= 241.7301452 VDW= 0.0000000 eefxpot= -766.4555823 |
| hbond= 8.4201775 noe= 975.9122081 tDB= 275.2530106 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 1500.00
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step= 0 ---- time= 0 ---- delta_t= 0.0068943 --*
| E(kin)+E(poten)= 1932.280 E(kin)= 1030.917 temperature= 1501.537 |
| E(poten)= 901.3632394 grad= 13.7082329 ANGL= 72.1615799 |
| BOND= 0.6897803 CDIH= 79.4569461 HBDA= 2.0809558 |
| IMPR= 243.7406082 VDW= 0.0000000 eefxpot= -772.8301724 |
| hbond= 8.4201775 noe= 985.4652015 tDB= 282.1781625 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step= 72 ---- time= 0.40472 ---- delta_t= 0.0051011 --*
| E(kin)+E(poten)= 1959.232 E(kin)= 1036.979 temperature= 1510.366 |
| E(poten)= 922.2531458 grad= 12.8475334 ANGL= 44.7711806 |
| BOND= 2.1730064 CDIH= 62.2470025 HBDA= 2.5806859 |
| IMPR= 246.1071774 VDW= 0.0000000 eefxpot= -703.1282155 |
| hbond= 4.7714471 noe= 984.4871107 tDB= 278.2437505 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 1487.50
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step= 0 ---- time= 0 ---- delta_t= 0.0051011 --*
| E(kin)+E(poten)= 1972.216 E(kin)= 1036.979 temperature= 1510.366 |
| E(poten)= 935.2371477 grad= 12.9238026 ANGL= 44.9189862 |
| BOND= 2.1730064 CDIH= 62.2470025 HBDA= 2.5806859 |
| IMPR= 248.1540996 VDW= 0.0000000 eefxpot= -708.9762723 |
| hbond= 4.7714471 noe= 994.1240554 tDB= 285.2441368 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step= 71 ---- time= 0.40074 ---- delta_t= 0.0070663 --*
| E(kin)+E(poten)= 1893.863 E(kin)= 1020.541 temperature= 1486.425 |
| E(poten)= 873.3214704 grad= 13.4704682 ANGL= 55.7459186 |
| BOND= 1.3106282 CDIH= 92.5871331 HBDA= 1.8991722 |
| IMPR= 202.5994570 VDW= 0.0000000 eefxpot= -740.5592862 |
| hbond= 3.3458669 noe= 971.1877276 tDB= 285.2048530 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 1475.00
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step= 0 ---- time= 0 ---- delta_t= 0.0070663 --*
| E(kin)+E(poten)= 1906.255 E(kin)= 1020.541 temperature= 1486.425 |
| E(poten)= 885.7136605 grad= 13.5348948 ANGL= 55.9299649 |
| BOND= 1.3106282 CDIH= 92.5871331 HBDA= 1.8991722 |
| IMPR= 204.2845002 VDW= 0.0000000 eefxpot= -746.7186039 |
| hbond= 3.3458669 noe= 980.6945176 tDB= 292.3804811 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step= 63 ---- time= 0.40143 ---- delta_t= 0.0068707 --*
| E(kin)+E(poten)= 1882.646 E(kin)= 1000.500 temperature= 1457.234 |
| E(poten)= 882.1461351 grad= 14.3108267 ANGL= 66.8297746 |
| BOND= 2.0759170 CDIH= 72.1192043 HBDA= 2.5270483 |
| IMPR= 250.7073111 VDW= 0.0000000 eefxpot= -821.4031277 |
| hbond= 16.3924380 noe= 1000.9335112 tDB= 291.9640584 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 1462.50
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step= 0 ---- time= 0 ---- delta_t= 0.0068707 --*
| E(kin)+E(poten)= 1895.263 E(kin)= 1000.500 temperature= 1457.234 |
| E(poten)= 894.7637370 grad= 14.3851178 ANGL= 67.0504133 |
| BOND= 2.0759170 CDIH= 72.1192043 HBDA= 2.5270483 |
| IMPR= 252.7924421 VDW= 0.0000000 eefxpot= -828.2347317 |
| hbond= 16.3924380 noe= 1010.7314134 tDB= 299.3095924 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step= 68 ---- time= 0.40528 ---- delta_t= 0.0055129 --*
| E(kin)+E(poten)= 1823.686 E(kin)= 1021.506 temperature= 1487.830 |
| E(poten)= 802.1798154 grad= 12.5411869 ANGL= 41.2570270 |
| BOND= 2.5987484 CDIH= 86.5177063 HBDA= 0.1415099 |
| IMPR= 216.5711125 VDW= 0.0000000 eefxpot= -806.6777738 |
| hbond= 6.5042717 noe= 949.4515288 tDB= 305.8156847 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 1450.00
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step= 0 ---- time= 0 ---- delta_t= 0.0055129 --*
| E(kin)+E(poten)= 1835.902 E(kin)= 1021.506 temperature= 1487.830 |
| E(poten)= 814.3960906 grad= 12.6115926 ANGL= 41.3932350 |
| BOND= 2.5987484 CDIH= 86.5177063 HBDA= 0.1415099 |
| IMPR= 218.3723528 VDW= 0.0000000 eefxpot= -813.3869811 |
| hbond= 6.5042717 noe= 958.7455238 tDB= 313.5097238 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step= 75 ---- time= 0.40317 ---- delta_t= 0.0059288 --*
| E(kin)+E(poten)= 1848.395 E(kin)= 991.716 temperature= 1444.441 |
| E(poten)= 856.6788574 grad= 13.8538705 ANGL= 59.2966405 |
| BOND= 2.3950102 CDIH= 97.6799413 HBDA= 0.9935182 |
| IMPR= 201.2246224 VDW= 0.0000000 eefxpot= -825.8201755 |
| hbond= 15.6005539 noe= 989.4071106 tDB= 315.9016357 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 1437.50
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step= 0 ---- time= 0 ---- delta_t= 0.0059288 --*
| E(kin)+E(poten)= 1861.029 E(kin)= 991.716 temperature= 1444.441 |
| E(poten)= 869.3127682 grad= 13.9186997 ANGL= 59.4924001 |
| BOND= 2.3950102 CDIH= 97.6799413 HBDA= 0.9935182 |
| IMPR= 202.8982322 VDW= 0.0000000 eefxpot= -832.6886228 |
| hbond= 15.6005539 noe= 999.0922521 tDB= 323.8494830 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step= 72 ---- time= 0.40588 ---- delta_t= 0.0074498 --*
| E(kin)+E(poten)= 1868.315 E(kin)= 988.182 temperature= 1439.294 |
| E(poten)= 880.1327035 grad= 14.1868346 ANGL= 58.3345995 |
| BOND= 16.4974784 CDIH= 55.5797328 HBDA= 10.9429234 |
| IMPR= 231.1413603 VDW= 0.0000000 eefxpot= -809.1494533 |
| hbond= 16.9031418 noe= 978.7331988 tDB= 321.1497219 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 1425.00
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step= 0 ---- time= 0 ---- delta_t= 0.0074498 --*
| E(kin)+E(poten)= 1881.360 E(kin)= 988.182 temperature= 1439.294 |
| E(poten)= 893.1781775 grad= 14.2583939 ANGL= 58.5271928 |
| BOND= 16.4974784 CDIH= 55.5797328 HBDA= 10.9429234 |
| IMPR= 233.0637868 VDW= 0.0000000 eefxpot= -815.8792325 |
| hbond= 16.9031418 noe= 988.3135713 tDB= 329.2295828 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step= 62 ---- time= 0.40648 ---- delta_t= 0.0074815 --*
| E(kin)+E(poten)= 1866.003 E(kin)= 995.834 temperature= 1450.439 |
| E(poten)= 870.1687691 grad= 13.0526575 ANGL= 64.2860269 |
| BOND= 2.7460748 CDIH= 57.4927049 HBDA= 2.2570267 |
| IMPR= 193.1520400 VDW= 0.0000000 eefxpot= -814.1475585 |
| hbond= 7.1761332 noe= 1028.7566489 tDB= 328.4496722 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 1412.50
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step= 0 ---- time= 0 ---- delta_t= 0.0074815 --*
| E(kin)+E(poten)= 1879.385 E(kin)= 995.834 temperature= 1450.439 |
| E(poten)= 883.5508331 grad= 13.1249988 ANGL= 64.4982586 |
| BOND= 2.7460748 CDIH= 57.4927049 HBDA= 2.2570267 |
| IMPR= 194.7584901 VDW= 0.0000000 eefxpot= -820.9188433 |
| hbond= 7.1761332 noe= 1038.8274841 tDB= 336.7135038 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step= 73 ---- time= 0.40404 ---- delta_t= 0.0055793 --*
| E(kin)+E(poten)= 1734.828 E(kin)= 985.895 temperature= 1435.963 |
| E(poten)= 748.9325941 grad= 12.9919548 ANGL= 47.3550889 |
| BOND= 1.7433932 CDIH= 60.2205298 HBDA= 2.0003621 |
| IMPR= 211.0818235 VDW= 0.0000000 eefxpot= -835.6181079 |
| hbond= 6.3271602 noe= 922.3574512 tDB= 333.4648931 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 1400.00
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step= 0 ---- time= 0 ---- delta_t= 0.0055793 --*
| E(kin)+E(poten)= 1747.208 E(kin)= 985.895 temperature= 1435.963 |
| E(poten)= 761.3130565 grad= 13.0669596 ANGL= 47.5114299 |
| BOND= 1.7433932 CDIH= 60.2205298 HBDA= 2.0003621 |
| IMPR= 212.8374192 VDW= 0.0000000 eefxpot= -842.5680552 |
| hbond= 6.3271602 noe= 931.3862005 tDB= 341.8546168 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step= 72 ---- time= 0.40682 ---- delta_t= 0.0074097 --*
| E(kin)+E(poten)= 1840.967 E(kin)= 964.895 temperature= 1405.375 |
| E(poten)= 876.0719003 grad= 13.8431119 ANGL= 57.8166741 |
| BOND= 6.4591884 CDIH= 66.7469165 HBDA= 5.5170590 |
| IMPR= 209.6515801 VDW= 0.0000000 eefxpot= -802.9562948 |
| hbond= 10.1956859 noe= 976.8516116 tDB= 345.7894794 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 1387.50
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step= 0 ---- time= 0 ---- delta_t= 0.0074097 --*
| E(kin)+E(poten)= 1854.484 E(kin)= 964.895 temperature= 1405.375 |
| E(poten)= 889.5896220 grad= 13.9153897 ANGL= 58.0075569 |
| BOND= 6.4591884 CDIH= 66.7469165 HBDA= 5.5170590 |
| IMPR= 211.3952361 VDW= 0.0000000 eefxpot= -809.6344204 |
| hbond= 10.1956859 noe= 986.4133202 tDB= 354.4890793 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step= 66 ---- time= 0.40645 ---- delta_t= 0.00628 --*
| E(kin)+E(poten)= 1811.377 E(kin)= 933.411 temperature= 1359.519 |
| E(poten)= 877.9660270 grad= 15.3160414 ANGL= 75.3233127 |
| BOND= 10.6266492 CDIH= 93.6371696 HBDA= 5.4992357 |
| IMPR= 244.9889419 VDW= 0.0000000 eefxpot= -905.1877632 |
| hbond= 12.8892902 noe= 989.3530853 tDB= 350.8361057 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 1375.00
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step= 0 ---- time= 0 ---- delta_t= 0.00628 --*
| E(kin)+E(poten)= 1824.646 E(kin)= 933.411 temperature= 1359.519 |
| E(poten)= 891.2351960 grad= 15.3880057 ANGL= 75.5719849 |
| BOND= 10.6266492 CDIH= 93.6371696 HBDA= 5.4992357 |
| IMPR= 247.0265488 VDW= 0.0000000 eefxpot= -912.7163352 |
| hbond= 12.8892902 noe= 999.0376952 tDB= 359.6629576 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step= 69 ---- time= 0.40389 ---- delta_t= 0.0052156 --*
| E(kin)+E(poten)= 1822.892 E(kin)= 934.942 temperature= 1361.748 |
| E(poten)= 887.9502194 grad= 14.1833676 ANGL= 78.0260883 |
| BOND= 6.8116375 CDIH= 67.7565062 HBDA= 1.5765543 |
| IMPR= 216.0494800 VDW= 0.0000000 eefxpot= -853.5064194 |
| hbond= 8.9323425 noe= 1000.9444937 tDB= 361.3595364 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 1362.50
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step= 0 ---- time= 0 ---- delta_t= 0.0052156 --*
| E(kin)+E(poten)= 1836.738 E(kin)= 934.942 temperature= 1361.748 |
| E(poten)= 901.7964038 grad= 14.2568395 ANGL= 78.2836823 |
| BOND= 6.8116375 CDIH= 67.7565062 HBDA= 1.5765543 |
| IMPR= 217.8463694 VDW= 0.0000000 eefxpot= -860.6050558 |
| hbond= 8.9323425 noe= 1010.7431285 tDB= 370.4512389 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step= 76 ---- time= 0.40551 ---- delta_t= 0.0057073 --*
| E(kin)+E(poten)= 1814.636 E(kin)= 960.268 temperature= 1398.636 |
| E(poten)= 854.3678145 grad= 12.9602764 ANGL= 47.8573135 |
| BOND= 5.2349662 CDIH= 59.6629160 HBDA= 3.7936664 |
| IMPR= 198.1553284 VDW= 0.0000000 eefxpot= -825.4975034 |
| hbond= 6.1829809 noe= 989.9464859 tDB= 369.0316604 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 1350.00
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step= 0 ---- time= 0 ---- delta_t= 0.0057073 --*
| E(kin)+E(poten)= 1828.550 E(kin)= 960.268 temperature= 1398.636 |
| E(poten)= 868.2823093 grad= 13.0343922 ANGL= 48.0153133 |
| BOND= 5.2349662 CDIH= 59.6629160 HBDA= 3.7936664 |
| IMPR= 199.8034024 VDW= 0.0000000 eefxpot= -832.3632331 |
| hbond= 6.1829809 noe= 999.6361469 tDB= 378.3161502 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step= 72 ---- time= 0.4045 ---- delta_t= 0.0057415 --*
| E(kin)+E(poten)= 1836.768 E(kin)= 918.409 temperature= 1337.668 |
| E(poten)= 918.3587863 grad= 14.5562387 ANGL= 72.5531736 |
| BOND= 1.6521667 CDIH= 72.6211422 HBDA= 1.5109125 |
| IMPR= 209.0424359 VDW= 0.0000000 eefxpot= -890.5467303 |
| hbond= 12.1045449 noe= 1059.4690906 tDB= 379.9520502 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 1337.50
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step= 0 ---- time= 0 ---- delta_t= 0.0057415 --*
| E(kin)+E(poten)= 1851.269 E(kin)= 918.409 temperature= 1337.668 |
| E(poten)= 932.8603448 grad= 14.6344953 ANGL= 72.7927102 |
| BOND= 1.6521667 CDIH= 72.6211422 HBDA= 1.5109125 |
| IMPR= 210.7810520 VDW= 0.0000000 eefxpot= -897.9534508 |
| hbond= 12.1045449 noe= 1069.8398827 tDB= 389.5113844 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step= 67 ---- time= 0.40499 ---- delta_t= 0.005599 --*
| E(kin)+E(poten)= 1814.967 E(kin)= 915.647 temperature= 1333.646 |
| E(poten)= 899.3203639 grad= 13.2043652 ANGL= 59.3440103 |
| BOND= 1.7477247 CDIH= 66.0477172 HBDA= 1.4792034 |
| IMPR= 230.2529473 VDW= 0.0000000 eefxpot= -918.2118863 |
| hbond= 5.3248822 noe= 1063.2345578 tDB= 390.1012072 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 1325.00
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step= 0 ---- time= 0 ---- delta_t= 0.005599 --*
| E(kin)+E(poten)= 1829.665 E(kin)= 915.647 temperature= 1333.646 |
| E(poten)= 914.0173869 grad= 13.2812074 ANGL= 59.5399293 |
| BOND= 1.7477247 CDIH= 66.0477172 HBDA= 1.4792034 |
| IMPR= 232.1679996 VDW= 0.0000000 eefxpot= -925.8488080 |
| hbond= 5.3248822 noe= 1073.6428395 tDB= 399.9158990 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step= 70 ---- time= 0.40055 ---- delta_t= 0.0067297 --*
| E(kin)+E(poten)= 1772.407 E(kin)= 923.243 temperature= 1344.709 |
| E(poten)= 849.1636846 grad= 13.1725859 ANGL= 47.1390215 |
| BOND= 0.3871203 CDIH= 59.2956164 HBDA= 2.0379133 |
| IMPR= 220.7020106 VDW= 0.0000000 eefxpot= -867.1269838 |
| hbond= 5.9634686 noe= 979.7796196 tDB= 400.9858980 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 1312.50
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step= 0 ---- time= 0 ---- delta_t= 0.0067297 --*
| E(kin)+E(poten)= 1786.866 E(kin)= 923.243 temperature= 1344.709 |
| E(poten)= 863.6224419 grad= 13.2484391 ANGL= 47.2946461 |
| BOND= 0.3871203 CDIH= 59.2956164 HBDA= 2.0379133 |
| IMPR= 222.5376312 VDW= 0.0000000 eefxpot= -874.3390437 |
| hbond= 5.9634686 noe= 989.3706021 tDB= 411.0744876 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step= 68 ---- time= 0.40583 ---- delta_t= 0.0062626 --*
| E(kin)+E(poten)= 1768.511 E(kin)= 903.577 temperature= 1316.065 |
| E(poten)= 864.9341294 grad= 13.4173665 ANGL= 32.7938415 |
| BOND= 3.1821416 CDIH= 86.4032990 HBDA= 1.4374778 |
| IMPR= 227.2952381 VDW= 0.0000000 eefxpot= -931.6698743 |
| hbond= 10.2690539 noe= 1025.7846398 tDB= 409.4383121 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 1300.00
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step= 0 ---- time= 0 ---- delta_t= 0.0062626 --*
| E(kin)+E(poten)= 1783.103 E(kin)= 903.577 temperature= 1316.065 |
| E(poten)= 879.5263395 grad= 13.4924051 ANGL= 32.9021098 |
| BOND= 3.1821416 CDIH= 86.4032990 HBDA= 1.4374778 |
| IMPR= 229.1856256 VDW= 0.0000000 eefxpot= -939.4184619 |
| hbond= 10.2690539 noe= 1035.8256080 tDB= 419.7394858 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step= 69 ---- time= 0.40352 ---- delta_t= 0.0071538 --*
| E(kin)+E(poten)= 1810.718 E(kin)= 885.078 temperature= 1289.122 |
| E(poten)= 925.6392908 grad= 14.3371813 ANGL= 57.8145875 |
| BOND= 9.9690934 CDIH= 58.5073116 HBDA= 0.6505296 |
| IMPR= 207.1771571 VDW= 0.0000000 eefxpot= -876.4895701 |
| hbond= 7.7496758 noe= 1042.0509972 tDB= 418.2095088 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 1287.50
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step= 0 ---- time= 0 ---- delta_t= 0.0071538 --*
| E(kin)+E(poten)= 1826.064 E(kin)= 885.078 temperature= 1289.122 |
| E(poten)= 940.9859026 grad= 14.4159893 ANGL= 58.0054565 |
| BOND= 9.9690934 CDIH= 58.5073116 HBDA= 0.6505296 |
| IMPR= 208.9002864 VDW= 0.0000000 eefxpot= -883.7794898 |
| hbond= 7.7496758 noe= 1052.2517587 tDB= 428.7312805 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step= 72 ---- time= 0.40361 ---- delta_t= 0.0055957 --*
| E(kin)+E(poten)= 1744.897 E(kin)= 890.566 temperature= 1297.114 |
| E(poten)= 854.3317698 grad= 12.9915940 ANGL= 60.6068565 |
| BOND= 3.2032867 CDIH= 66.0966381 HBDA= 4.4394404 |
| IMPR= 188.6787559 VDW= 0.0000000 eefxpot= -938.1289583 |
| hbond= 7.8527597 noe= 1034.9447147 tDB= 426.6382762 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 1275.00
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step= 0 ---- time= 0 ---- delta_t= 0.0055957 --*
| E(kin)+E(poten)= 1759.729 E(kin)= 890.566 temperature= 1297.114 |
| E(poten)= 869.1634986 grad= 13.0643932 ANGL= 60.8069533 |
| BOND= 3.2032867 CDIH= 66.0966381 HBDA= 4.4394404 |
| IMPR= 190.2480220 VDW= 0.0000000 eefxpot= -945.9315009 |
| hbond= 7.8527597 noe= 1045.0755087 tDB= 437.3723906 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step= 73 ---- time= 0.40189 ---- delta_t= 0.0055385 --*
| E(kin)+E(poten)= 1736.001 E(kin)= 863.002 temperature= 1256.968 |
| E(poten)= 872.9986444 grad= 14.1688353 ANGL= 67.4133619 |
| BOND= 3.4067810 CDIH= 47.9519032 HBDA= 3.2926130 |
| IMPR= 204.6553786 VDW= 0.0000000 eefxpot= -899.7876829 |
| hbond= 9.3744950 noe= 999.9514386 tDB= 436.7403559 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 1262.50
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step= 0 ---- time= 0 ---- delta_t= 0.0055385 --*
| E(kin)+E(poten)= 1751.218 E(kin)= 863.002 temperature= 1256.968 |
| E(poten)= 888.2155969 grad= 14.2487985 ANGL= 67.6359202 |
| BOND= 3.4067810 CDIH= 47.9519032 HBDA= 3.2926130 |
| IMPR= 206.3574932 VDW= 0.0000000 eefxpot= -907.2711988 |
| hbond= 9.3744950 noe= 1009.7392775 tDB= 447.7283125 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step= 65 ---- time= 0.40025 ---- delta_t= 0.0063411 --*
| E(kin)+E(poten)= 1763.332 E(kin)= 872.123 temperature= 1270.253 |
| E(poten)= 891.2086805 grad= 13.0139758 ANGL= 48.0815683 |
| BOND= 4.1335691 CDIH= 50.4847235 HBDA= 2.9991049 |
| IMPR= 205.9824358 VDW= 0.0000000 eefxpot= -955.5315249 |
| hbond= 10.5025903 noe= 1074.4797168 tDB= 450.0764968 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 1250.00
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step= 0 ---- time= 0 ---- delta_t= 0.0063411 --*
| E(kin)+E(poten)= 1779.098 E(kin)= 872.123 temperature= 1270.253 |
| E(poten)= 906.9748198 grad= 13.0910253 ANGL= 48.2403087 |
| BOND= 4.1335691 CDIH= 50.4847235 HBDA= 2.9991049 |
| IMPR= 207.6956274 VDW= 0.0000000 eefxpot= -963.4788462 |
| hbond= 10.5025903 noe= 1084.9975192 tDB= 461.4002229 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step= 74 ---- time= 0.40196 ---- delta_t= 0.0057799 --*
| E(kin)+E(poten)= 1753.853 E(kin)= 862.918 temperature= 1256.845 |
| E(poten)= 890.9352267 grad= 13.5607677 ANGL= 71.4407550 |
| BOND= 3.0816518 CDIH= 55.8642157 HBDA= 3.3806764 |
| IMPR= 197.5753899 VDW= 0.0000000 eefxpot= -942.5552778 |
| hbond= 5.1657501 noe= 1034.4435264 tDB= 462.5385392 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 1237.50
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step= 0 ---- time= 0 ---- delta_t= 0.0057799 --*
| E(kin)+E(poten)= 1769.656 E(kin)= 862.918 temperature= 1256.845 |
| E(poten)= 906.7384288 grad= 13.6388813 ANGL= 71.6766089 |
| BOND= 3.0816518 CDIH= 55.8642157 HBDA= 3.3806764 |
| IMPR= 199.2186286 VDW= 0.0000000 eefxpot= -950.3945302 |
| hbond= 5.1657501 noe= 1044.5697967 tDB= 474.1756306 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step= 71 ---- time= 0.40156 ---- delta_t= 0.0065756 --*
| E(kin)+E(poten)= 1756.297 E(kin)= 846.883 temperature= 1233.490 |
| E(poten)= 909.4138387 grad= 13.3976679 ANGL= 51.9577400 |
| BOND= 5.6054756 CDIH= 55.5634447 HBDA= 3.5715329 |
| IMPR= 216.7192968 VDW= 0.0000000 eefxpot= -983.8981034 |
| hbond= 8.2807781 noe= 1084.4709631 tDB= 467.1427107 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 1225.00
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step= 0 ---- time= 0 ---- delta_t= 0.0065756 --*
| E(kin)+E(poten)= 1772.456 E(kin)= 846.883 temperature= 1233.490 |
| E(poten)= 925.5731083 grad= 13.4807361 ANGL= 52.1292735 |
| BOND= 5.6054756 CDIH= 55.5634447 HBDA= 3.5715329 |
| IMPR= 218.5217463 VDW= 0.0000000 eefxpot= -992.0811615 |
| hbond= 8.2807781 noe= 1095.0863379 tDB= 478.8956808 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step= 64 ---- time= 0.40295 ---- delta_t= 0.0057728 --*
| E(kin)+E(poten)= 1750.360 E(kin)= 831.257 temperature= 1210.732 |
| E(poten)= 919.1031086 grad= 13.5163938 ANGL= 52.0996843 |
| BOND= 0.7717717 CDIH= 73.2497199 HBDA= 6.6315635 |
| IMPR= 216.9605889 VDW= 0.0000000 eefxpot= -947.9197963 |
| hbond= 9.6832789 noe= 1029.1586186 tDB= 478.4676791 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 1212.50
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step= 0 ---- time= 0 ---- delta_t= 0.0057728 --*
| E(kin)+E(poten)= 1766.565 E(kin)= 831.257 temperature= 1210.732 |
| E(poten)= 935.3076860 grad= 13.5980262 ANGL= 52.2716924 |
| BOND= 0.7717717 CDIH= 73.2497199 HBDA= 6.6315635 |
| IMPR= 218.7651053 VDW= 0.0000000 eefxpot= -955.8038863 |
| hbond= 9.6832789 noe= 1039.2327976 tDB= 490.5056431 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step= 81 ---- time= 0.405 ---- delta_t= 0.0052019 --*
| E(kin)+E(poten)= 1736.010 E(kin)= 819.930 temperature= 1194.233 |
| E(poten)= 916.0801402 grad= 13.2528867 ANGL= 51.2889202 |
| BOND= 1.5264036 CDIH= 60.6207744 HBDA= 2.6282036 |
| IMPR= 184.7227834 VDW= 0.0000000 eefxpot= -952.3372565 |
| hbond= 4.9250961 noe= 1069.0624102 tDB= 493.6428054 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 1200.00
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step= 0 ---- time= 0 ---- delta_t= 0.0052019 --*
| E(kin)+E(poten)= 1752.680 E(kin)= 819.930 temperature= 1194.233 |
| E(poten)= 932.7498538 grad= 13.3336179 ANGL= 51.4582485 |
| BOND= 1.5264036 CDIH= 60.6207744 HBDA= 2.6282036 |
| IMPR= 186.2591151 VDW= 0.0000000 eefxpot= -960.2578060 |
| hbond= 4.9250961 noe= 1079.5273459 tDB= 506.0624727 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step= 74 ---- time= 0.40489 ---- delta_t= 0.005274 --*
| E(kin)+E(poten)= 1767.320 E(kin)= 846.942 temperature= 1233.576 |
| E(poten)= 920.3781920 grad= 12.7982432 ANGL= 39.1166086 |
| BOND= 0.4537409 CDIH= 57.1653869 HBDA= 4.1474463 |
| IMPR= 211.2736534 VDW= 0.0000000 eefxpot= -990.8394146 |
| hbond= 13.7665725 noe= 1076.3841575 tDB= 508.9100406 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 1187.50
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step= 0 ---- time= 0 ---- delta_t= 0.005274 --*
| E(kin)+E(poten)= 1784.306 E(kin)= 846.942 temperature= 1233.576 |
| E(poten)= 937.3640582 grad= 12.8797487 ANGL= 39.2457468 |
| BOND= 0.4537409 CDIH= 57.1653869 HBDA= 4.1474463 |
| IMPR= 213.0308573 VDW= 0.0000000 eefxpot= -999.0804177 |
| hbond= 13.7665725 noe= 1086.9208163 tDB= 521.7139090 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step= 76 ---- time= 0.40556 ---- delta_t= 0.0064741 --*
| E(kin)+E(poten)= 1763.522 E(kin)= 813.671 temperature= 1185.117 |
| E(poten)= 949.8510160 grad= 13.4311477 ANGL= 57.8838146 |
| BOND= 2.9319502 CDIH= 45.3087333 HBDA= 4.4274909 |
| IMPR= 200.8856624 VDW= 0.0000000 eefxpot= -995.4983772 |
| hbond= 8.5171421 noe= 1101.7382691 tDB= 523.6563307 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 1175.00
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step= 0 ---- time= 0 ---- delta_t= 0.0064741 --*
| E(kin)+E(poten)= 1781.064 E(kin)= 813.671 temperature= 1185.117 |
| E(poten)= 967.3930093 grad= 13.5118633 ANGL= 58.0749184 |
| BOND= 2.9319502 CDIH= 45.3087333 HBDA= 4.4274909 |
| IMPR= 202.5564431 VDW= 0.0000000 eefxpot= -1003.7780097 |
| hbond= 8.5171421 noe= 1112.5230641 tDB= 536.8312770 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step= 73 ---- time= 0.40091 ---- delta_t= 0.0051089 --*
| E(kin)+E(poten)= 1784.217 E(kin)= 801.662 temperature= 1167.626 |
| E(poten)= 982.5550386 grad= 13.9823780 ANGL= 55.7399244 |
| BOND= 3.2046602 CDIH= 48.6992848 HBDA= 0.9244789 |
| IMPR= 223.3353813 VDW= 0.0000000 eefxpot= -1084.4123737 |
| hbond= 16.4224471 noe= 1180.9940796 tDB= 537.6471560 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 1162.50
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step= 0 ---- time= 0 ---- delta_t= 0.0051089 --*
| E(kin)+E(poten)= 1802.327 E(kin)= 801.662 temperature= 1167.626 |
| E(poten)= 1000.6647019 grad= 14.0648774 ANGL= 55.9239484 |
| BOND= 3.2046602 CDIH= 48.6992848 HBDA= 0.9244789 |
| IMPR= 225.1928688 VDW= 0.0000000 eefxpot= -1093.4314660 |
| hbond= 16.4224471 noe= 1192.5545232 tDB= 551.1739565 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step= 70 ---- time= 0.40625 ---- delta_t= 0.0062414 --*
| E(kin)+E(poten)= 1770.812 E(kin)= 796.559 temperature= 1160.193 |
| E(poten)= 974.2532148 grad= 13.8132409 ANGL= 58.3061787 |
| BOND= 4.0050997 CDIH= 51.5325999 HBDA= 3.5511153 |
| IMPR= 220.8700828 VDW= 0.0000000 eefxpot= -1034.9162735 |
| hbond= 10.2163595 noe= 1115.0900410 tDB= 545.5980114 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 1150.00
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step= 0 ---- time= 0 ---- delta_t= 0.0062414 --*
| E(kin)+E(poten)= 1788.876 E(kin)= 796.559 temperature= 1160.193 |
| E(poten)= 992.3170788 grad= 13.8970279 ANGL= 58.4986713 |
| BOND= 4.0050997 CDIH= 51.5325999 HBDA= 3.5511153 |
| IMPR= 222.7070733 VDW= 0.0000000 eefxpot= -1043.5237381 |
| hbond= 10.2163595 noe= 1126.0050803 tDB= 559.3248175 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step= 70 ---- time= 0.4017 ---- delta_t= 0.0062535 --*
| E(kin)+E(poten)= 1681.506 E(kin)= 793.578 temperature= 1155.852 |
| E(poten)= 887.9277641 grad= 12.8641572 ANGL= 51.6569352 |
| BOND= 2.8186026 CDIH= 58.1315137 HBDA= 0.8246863 |
| IMPR= 184.1417308 VDW= 0.0000000 eefxpot= -1059.5712687 |
| hbond= 16.6104290 noe= 1080.7942831 tDB= 552.5208521 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 1137.50
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step= 0 ---- time= 0 ---- delta_t= 0.0062535 --*
| E(kin)+E(poten)= 1698.876 E(kin)= 793.578 temperature= 1155.852 |
| E(poten)= 905.2983145 grad= 12.9390309 ANGL= 51.8274777 |
| BOND= 2.8186026 CDIH= 58.1315137 HBDA= 0.8246863 |
| IMPR= 185.6732284 VDW= 0.0000000 eefxpot= -1068.3836702 |
| hbond= 16.6104290 noe= 1091.3740862 tDB= 566.4219608 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step= 77 ---- time= 0.40401 ---- delta_t= 0.0055635 --*
| E(kin)+E(poten)= 1788.662 E(kin)= 738.725 temperature= 1075.957 |
| E(poten)= 1049.9371710 grad= 14.5268932 ANGL= 69.4167459 |
| BOND= 1.3636377 CDIH= 62.1287502 HBDA= 4.5695393 |
| IMPR= 206.2939194 VDW= 0.0000000 eefxpot= -931.3924647 |
| hbond= 8.0928890 noe= 1062.1846064 tDB= 567.2795477 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 1125.00
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step= 0 ---- time= 0 ---- delta_t= 0.0055635 --*
| E(kin)+E(poten)= 1807.530 E(kin)= 738.725 temperature= 1075.957 |
| E(poten)= 1068.8058103 grad= 14.6131008 ANGL= 69.6459213 |
| BOND= 1.3636377 CDIH= 62.1287502 HBDA= 4.5695393 |
| IMPR= 208.0096885 VDW= 0.0000000 eefxpot= -939.1389580 |
| hbond= 8.0928890 noe= 1072.5825524 tDB= 581.5517898 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step= 73 ---- time= 0.40028 ---- delta_t= 0.0066553 --*
| E(kin)+E(poten)= 1717.831 E(kin)= 782.041 temperature= 1139.047 |
| E(poten)= 935.7904734 grad= 12.8577498 ANGL= 47.7505433 |
| BOND= 1.8572772 CDIH= 61.6450114 HBDA= 1.8840787 |
| IMPR= 166.2072277 VDW= 0.0000000 eefxpot= -1104.2903720 |
| hbond= 2.6495576 noe= 1172.7997553 tDB= 585.2873942 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 1112.50
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step= 0 ---- time= 0 ---- delta_t= 0.0066553 --*
| E(kin)+E(poten)= 1736.392 E(kin)= 782.041 temperature= 1139.047 |
| E(poten)= 954.3516456 grad= 12.9333033 ANGL= 47.9081872 |
| BOND= 1.8572772 CDIH= 61.6450114 HBDA= 1.8840787 |
| IMPR= 167.5895921 VDW= 0.0000000 eefxpot= -1113.4748810 |
| hbond= 2.6495576 noe= 1184.2797911 tDB= 600.0130313 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step= 67 ---- time= 0.40534 ---- delta_t= 0.0073084 --*
| E(kin)+E(poten)= 1739.191 E(kin)= 761.091 temperature= 1108.534 |
| E(poten)= 978.1001418 grad= 12.4218084 ANGL= 48.3598928 |
| BOND= 3.0292181 CDIH= 51.3225590 HBDA= 9.6131136 |
| IMPR= 165.7223139 VDW= 0.0000000 eefxpot= -1076.6402973 |
| hbond= 16.1057553 noe= 1154.7406842 tDB= 605.8469021 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 1100.00
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step= 0 ---- time= 0 ---- delta_t= 0.0073084 --*
| E(kin)+E(poten)= 1758.320 E(kin)= 761.091 temperature= 1108.534 |
| E(poten)= 997.2292943 grad= 12.4968066 ANGL= 48.5195512 |
| BOND= 3.0292181 CDIH= 51.3225590 HBDA= 9.6131136 |
| IMPR= 167.1006544 VDW= 0.0000000 eefxpot= -1085.5948967 |
| hbond= 16.1057553 noe= 1166.0439696 tDB= 621.0893696 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step= 72 ---- time= 0.40456 ---- delta_t= 0.0055493 --*
| E(kin)+E(poten)= 1761.345 E(kin)= 763.612 temperature= 1112.206 |
| E(poten)= 997.7328855 grad= 14.1884780 ANGL= 45.3512967 |
| BOND= 1.3110265 CDIH= 74.9566973 HBDA= 4.5378126 |
| IMPR= 213.7352604 VDW= 0.0000000 eefxpot= -1110.7051356 |
| hbond= 8.3021978 noe= 1136.0835328 tDB= 624.1601970 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 1087.50
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step= 0 ---- time= 0 ---- delta_t= 0.0055493 --*
| E(kin)+E(poten)= 1780.860 E(kin)= 763.612 temperature= 1112.206 |
| E(poten)= 1017.2474857 grad= 14.2716901 ANGL= 45.5010234 |
| BOND= 1.3110265 CDIH= 74.9566973 HBDA= 4.5378126 |
| IMPR= 215.5129104 VDW= 0.0000000 eefxpot= -1119.9429419 |
| hbond= 8.3021978 noe= 1147.2049174 tDB= 639.8638422 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step= 73 ---- time= 0.40192 ---- delta_t= 0.0067451 --*
| E(kin)+E(poten)= 1725.531 E(kin)= 745.413 temperature= 1085.699 |
| E(poten)= 980.1172686 grad= 13.4103846 ANGL= 46.0494188 |
| BOND= 3.5845514 CDIH= 56.3514208 HBDA= 3.5029008 |
| IMPR= 189.4635464 VDW= 0.0000000 eefxpot= -1104.2311562 |
| hbond= 4.1777337 noe= 1139.6948634 tDB= 641.5239896 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 1075.00
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step= 0 ---- time= 0 ---- delta_t= 0.0067451 --*
| E(kin)+E(poten)= 1745.370 E(kin)= 745.413 temperature= 1085.699 |
| E(poten)= 999.9569200 grad= 13.4921846 ANGL= 46.2014498 |
| BOND= 3.5845514 CDIH= 56.3514208 HBDA= 3.5029008 |
| IMPR= 191.0393154 VDW= 0.0000000 eefxpot= -1113.4150504 |
| hbond= 4.1777337 noe= 1150.8503901 tDB= 657.6642085 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step= 68 ---- time= 0.40537 ---- delta_t= 0.0061866 --*
| E(kin)+E(poten)= 1714.674 E(kin)= 725.381 temperature= 1056.522 |
| E(poten)= 989.2928955 grad= 13.5500044 ANGL= 52.1974597 |
| BOND= 6.2645293 CDIH= 55.2341595 HBDA= 4.3663215 |
| IMPR= 170.2379301 VDW= 0.0000000 eefxpot= -1118.3638470 |
| hbond= 4.2575928 noe= 1163.2549647 tDB= 651.8437848 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 1062.50
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step= 0 ---- time= 0 ---- delta_t= 0.0061866 --*
| E(kin)+E(poten)= 1734.748 E(kin)= 725.381 temperature= 1056.522 |
| E(poten)= 1009.3668218 grad= 13.6269573 ANGL= 52.3697858 |
| BOND= 6.2645293 CDIH= 55.2341595 HBDA= 4.3663215 |
| IMPR= 171.6538296 VDW= 0.0000000 eefxpot= -1127.6654801 |
| hbond= 4.2575928 noe= 1174.6423477 tDB= 668.2437357 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step= 78 ---- time= 0.40287 ---- delta_t= 0.0052976 --*
| E(kin)+E(poten)= 1787.772 E(kin)= 728.869 temperature= 1061.602 |
| E(poten)= 1058.9033449 grad= 14.2635833 ANGL= 56.4651783 |
| BOND= 3.0058934 CDIH= 56.2761537 HBDA= 2.3330451 |
| IMPR= 231.6597272 VDW= 0.0000000 eefxpot= -1172.4131111 |
| hbond= 11.5907809 noe= 1205.4012231 tDB= 664.5844543 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 1050.00
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step= 0 ---- time= 0 ---- delta_t= 0.0052976 --*
| E(kin)+E(poten)= 1808.654 E(kin)= 728.869 temperature= 1061.602 |
| E(poten)= 1079.7851846 grad= 14.3494058 ANGL= 56.6515967 |
| BOND= 3.0058934 CDIH= 56.2761537 HBDA= 2.3330451 |
| IMPR= 233.5864376 VDW= 0.0000000 eefxpot= -1182.1640532 |
| hbond= 11.5907809 noe= 1217.2004291 tDB= 681.3049012 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step= 74 ---- time= 0.40233 ---- delta_t= 0.0057717 --*
| E(kin)+E(poten)= 1752.260 E(kin)= 715.998 temperature= 1042.856 |
| E(poten)= 1036.2613168 grad= 13.1184417 ANGL= 48.7906117 |
| BOND= 2.8197825 CDIH= 63.2047597 HBDA= 1.5885840 |
| IMPR= 157.2214813 VDW= 0.0000000 eefxpot= -1170.9649761 |
| hbond= 17.9120784 noe= 1241.7368130 tDB= 673.9521823 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 1037.50
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step= 0 ---- time= 0 ---- delta_t= 0.0057717 --*
| E(kin)+E(poten)= 1773.100 E(kin)= 715.998 temperature= 1042.856 |
| E(poten)= 1057.1021034 grad= 13.1939102 ANGL= 48.9516868 |
| BOND= 2.8197825 CDIH= 63.2047597 HBDA= 1.5885840 |
| IMPR= 158.5290951 VDW= 0.0000000 eefxpot= -1180.7039126 |
| hbond= 17.9120784 noe= 1253.8916348 tDB= 690.9083947 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step= 62 ---- time= 0.40045 ---- delta_t= 0.0073809 --*
| E(kin)+E(poten)= 1766.800 E(kin)= 713.939 temperature= 1039.857 |
| E(poten)= 1052.8607336 grad= 13.0335559 ANGL= 37.3944384 |
| BOND= 1.9879114 CDIH= 74.2705247 HBDA= 3.0576300 |
| IMPR= 182.8623970 VDW= 0.0000000 eefxpot= -1156.1443750 |
| hbond= 3.6853032 noe= 1217.7894530 tDB= 687.9574509 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 1025.00
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step= 0 ---- time= 0 ---- delta_t= 0.0073809 --*
| E(kin)+E(poten)= 1788.058 E(kin)= 713.939 temperature= 1039.857 |
| E(poten)= 1074.1188807 grad= 13.1136680 ANGL= 37.5178947 |
| BOND= 1.9879114 CDIH= 74.2705247 HBDA= 3.0576300 |
| IMPR= 184.3832765 VDW= 0.0000000 eefxpot= -1165.7601097 |
| hbond= 3.6853032 noe= 1229.7104750 tDB= 705.2659748 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step= 70 ---- time= 0.40369 ---- delta_t= 0.0052204 --*
| E(kin)+E(poten)= 1764.759 E(kin)= 706.431 temperature= 1028.922 |
| E(poten)= 1058.3271245 grad= 13.5229782 ANGL= 37.9475321 |
| BOND= 8.6495966 CDIH= 60.3781746 HBDA= 5.0010641 |
| IMPR= 186.2271754 VDW= 0.0000000 eefxpot= -1137.7803649 |
| hbond= 7.5102704 noe= 1178.0112187 tDB= 712.3824575 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 1012.50
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step= 0 ---- time= 0 ---- delta_t= 0.0052204 --*
| E(kin)+E(poten)= 1786.424 E(kin)= 706.431 temperature= 1028.922 |
| E(poten)= 1079.9924448 grad= 13.6039394 ANGL= 38.0728172 |
| BOND= 8.6495966 CDIH= 60.3781746 HBDA= 5.0010641 |
| IMPR= 187.7760526 VDW= 0.0000000 eefxpot= -1147.2434421 |
| hbond= 7.5102704 noe= 1189.5423388 tDB= 730.3055725 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step= 70 ---- time= 0.40009 ---- delta_t= 0.0060543 --*
| E(kin)+E(poten)= 1770.313 E(kin)= 694.690 temperature= 1011.821 |
| E(poten)= 1075.6223448 grad= 13.0717819 ANGL= 45.3095978 |
| BOND= 1.3226086 CDIH= 47.8396803 HBDA= 2.7719484 |
| IMPR= 201.1995284 VDW= 0.0000000 eefxpot= -1164.9734201 |
| hbond= 4.4950173 noe= 1203.3761207 tDB= 734.2812634 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 1000.00
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step= 0 ---- time= 0 ---- delta_t= 0.0060543 --*
| E(kin)+E(poten)= 1792.700 E(kin)= 694.690 temperature= 1011.821 |
| E(poten)= 1098.0097285 grad= 13.1593844 ANGL= 45.4591846 |
| BOND= 1.3226086 CDIH= 47.8396803 HBDA= 2.7719484 |
| IMPR= 202.8729097 VDW= 0.0000000 eefxpot= -1174.6625318 |
| hbond= 4.4950173 noe= 1215.1556475 tDB= 752.7552639 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step= 63 ---- time= 0.40316 ---- delta_t= 0.0068715 --*
| E(kin)+E(poten)= 1779.415 E(kin)= 696.239 temperature= 1014.077 |
| E(poten)= 1083.1761786 grad= 13.4919636 ANGL= 43.1547897 |
| BOND= 4.3587721 CDIH= 45.6121471 HBDA= 0.5472945 |
| IMPR= 193.3563777 VDW= 0.0000000 eefxpot= -1173.9316379 |
| hbond= 3.0531972 noe= 1213.7709128 tDB= 753.2543254 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 987.50
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step= 0 ---- time= 0 ---- delta_t= 0.0068715 --*
| E(kin)+E(poten)= 1802.235 E(kin)= 696.239 temperature= 1014.077 |
| E(poten)= 1105.9956174 grad= 13.5781633 ANGL= 43.2972625 |
| BOND= 4.3587721 CDIH= 45.6121471 HBDA= 0.5472945 |
| IMPR= 194.9645437 VDW= 0.0000000 eefxpot= -1183.6953554 |
| hbond= 3.0531972 noe= 1225.6520563 tDB= 772.2056992 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step= 72 ---- time= 0.40465 ---- delta_t= 0.0064039 --*
| E(kin)+E(poten)= 1798.666 E(kin)= 685.772 temperature= 998.831 |
| E(poten)= 1112.8945721 grad= 13.4142036 ANGL= 48.2827283 |
| BOND= 1.7782029 CDIH= 63.4135890 HBDA= 0.5552692 |
| IMPR= 169.7057622 VDW= 0.0000000 eefxpot= -1177.2296273 |
| hbond= 7.5512335 noe= 1231.2853480 tDB= 767.5520663 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 975.00
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step= 0 ---- time= 0 ---- delta_t= 0.0064039 --*
| E(kin)+E(poten)= 1821.810 E(kin)= 685.772 temperature= 998.831 |
| E(poten)= 1136.0384476 grad= 13.4944261 ANGL= 48.4421289 |
| BOND= 1.7782029 CDIH= 63.4135890 HBDA= 0.5552692 |
| IMPR= 171.1172380 VDW= 0.0000000 eefxpot= -1187.0208745 |
| hbond= 7.5512335 noe= 1243.3384060 tDB= 786.8632547 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step= 73 ---- time= 0.40112 ---- delta_t= 0.0056852 --*
| E(kin)+E(poten)= 1792.575 E(kin)= 668.248 temperature= 973.307 |
| E(poten)= 1124.3274498 grad= 13.4999436 ANGL= 47.6445617 |
| BOND= 2.1711481 CDIH= 50.4554001 HBDA= 6.2190094 |
| IMPR= 215.4093894 VDW= 0.0000000 eefxpot= -1279.6606203 |
| hbond= 11.8475180 noe= 1281.4648933 tDB= 788.7761502 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 962.50
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step= 0 ---- time= 0 ---- delta_t= 0.0056852 --*
| E(kin)+E(poten)= 1816.271 E(kin)= 668.248 temperature= 973.307 |
| E(poten)= 1148.0229765 grad= 13.5879910 ANGL= 47.8018582 |
| BOND= 2.1711481 CDIH= 50.4554001 HBDA= 6.2190094 |
| IMPR= 217.2009275 VDW= 0.0000000 eefxpot= -1290.3034280 |
| hbond= 11.8475180 noe= 1294.0093532 tDB= 808.6211901 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step= 69 ---- time= 0.40054 ---- delta_t= 0.0068815 --*
| E(kin)+E(poten)= 1805.317 E(kin)= 672.841 temperature= 979.997 |
| E(poten)= 1132.4761596 grad= 14.1949974 ANGL= 57.7137830 |
| BOND= 2.2368768 CDIH= 62.3426495 HBDA= 1.0369440 |
| IMPR= 217.9337041 VDW= 0.0000000 eefxpot= -1287.9016503 |
| hbond= 5.1874831 noe= 1264.5137776 tDB= 809.4125919 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 950.00
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step= 0 ---- time= 0 ---- delta_t= 0.0068815 --*
| E(kin)+E(poten)= 1829.350 E(kin)= 672.841 temperature= 979.997 |
| E(poten)= 1156.5095176 grad= 14.2828297 ANGL= 57.9043237 |
| BOND= 2.2368768 CDIH= 62.3426495 HBDA= 1.0369440 |
| IMPR= 219.7462939 VDW= 0.0000000 eefxpot= -1298.6133362 |
| hbond= 5.1874831 noe= 1276.8913231 tDB= 829.7769598 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step= 74 ---- time= 0.40114 ---- delta_t= 0.0056345 --*
| E(kin)+E(poten)= 1804.923 E(kin)= 656.156 temperature= 955.695 |
| E(poten)= 1148.7671275 grad= 14.0614720 ANGL= 46.1606009 |
| BOND= 0.8058762 CDIH= 60.6561446 HBDA= 3.9608911 |
| IMPR= 224.3216466 VDW= 0.0000000 eefxpot= -1247.0678483 |
| hbond= 14.8450720 noe= 1221.5610537 tDB= 823.5236906 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 937.50
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step= 0 ---- time= 0 ---- delta_t= 0.0056345 --*
| E(kin)+E(poten)= 1829.246 E(kin)= 656.156 temperature= 955.695 |
| E(poten)= 1173.0900955 grad= 14.1517233 ANGL= 46.3129983 |
| BOND= 0.8058762 CDIH= 60.6561446 HBDA= 3.9608911 |
| IMPR= 226.1873379 VDW= 0.0000000 eefxpot= -1257.4397569 |
| hbond= 14.8450720 noe= 1233.5186327 tDB= 844.2428995 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step= 70 ---- time= 0.40418 ---- delta_t= 0.0065462 --*
| E(kin)+E(poten)= 1813.951 E(kin)= 627.445 temperature= 913.878 |
| E(poten)= 1186.5057708 grad= 13.9620915 ANGL= 59.2763936 |
| BOND= 3.0928956 CDIH= 51.1229697 HBDA= 3.9472104 |
| IMPR= 207.5648233 VDW= 0.0000000 eefxpot= -1260.6392775 |
| hbond= 7.0976448 noe= 1269.6703087 tDB= 845.3728022 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 925.00
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step= 0 ---- time= 0 ---- delta_t= 0.0065462 --*
| E(kin)+E(poten)= 1839.086 E(kin)= 627.445 temperature= 913.878 |
| E(poten)= 1211.6405324 grad= 14.0525720 ANGL= 59.4720892 |
| BOND= 3.0928956 CDIH= 51.1229697 HBDA= 3.9472104 |
| IMPR= 209.2911567 VDW= 0.0000000 eefxpot= -1271.1241162 |
| hbond= 7.0976448 noe= 1282.0989877 tDB= 866.6416945 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step= 68 ---- time= 0.40118 ---- delta_t= 0.0054984 --*
| E(kin)+E(poten)= 1842.560 E(kin)= 628.398 temperature= 915.266 |
| E(poten)= 1214.1620372 grad= 14.7129701 ANGL= 64.9846715 |
| BOND= 4.7527804 CDIH= 61.4381972 HBDA= 2.2708314 |
| IMPR= 202.9563215 VDW= 0.0000000 eefxpot= -1282.5718158 |
| hbond= 10.9506249 noe= 1275.6451914 tDB= 873.7352348 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 912.50
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step= 0 ---- time= 0 ---- delta_t= 0.0054984 --*
| E(kin)+E(poten)= 1868.265 E(kin)= 628.398 temperature= 915.266 |
| E(poten)= 1239.8671230 grad= 14.8000346 ANGL= 65.1992150 |
| BOND= 4.7527804 CDIH= 61.4381972 HBDA= 2.2708314 |
| IMPR= 204.6443302 VDW= 0.0000000 eefxpot= -1293.2390976 |
| hbond= 10.9506249 noe= 1288.1322074 tDB= 895.7180341 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step= 73 ---- time= 0.40541 ---- delta_t= 0.0059528 --*
| E(kin)+E(poten)= 1839.787 E(kin)= 625.379 temperature= 910.869 |
| E(poten)= 1214.4074277 grad= 14.3775234 ANGL= 51.4299263 |
| BOND= 0.8255275 CDIH= 53.5189926 HBDA= 3.6751344 |
| IMPR= 226.0652835 VDW= 0.0000000 eefxpot= -1317.3932739 |
| hbond= 5.1916021 noe= 1298.4764110 tDB= 892.6178244 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 900.00
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step= 0 ---- time= 0 ---- delta_t= 0.0059528 --*
| E(kin)+E(poten)= 1866.048 E(kin)= 625.379 temperature= 910.869 |
| E(poten)= 1240.6688593 grad= 14.4722751 ANGL= 51.5997198 |
| BOND= 0.8255275 CDIH= 53.5189926 HBDA= 3.6751344 |
| IMPR= 227.9454908 VDW= 0.0000000 eefxpot= -1328.3501639 |
| hbond= 5.1916021 noe= 1311.1873023 tDB= 915.0752538 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step= 68 ---- time= 0.40155 ---- delta_t= 0.0069857 --*
| E(kin)+E(poten)= 1829.547 E(kin)= 626.127 temperature= 911.958 |
| E(poten)= 1203.4201622 grad= 14.9298030 ANGL= 61.6875050 |
| BOND= 3.2359293 CDIH= 72.7464655 HBDA= 2.5415979 |
| IMPR= 173.1673488 VDW= 0.0000000 eefxpot= -1327.5738396 |
| hbond= 7.2507827 noe= 1299.9477271 tDB= 910.4166454 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 887.50
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step= 0 ---- time= 0 ---- delta_t= 0.0069857 --*
| E(kin)+E(poten)= 1855.780 E(kin)= 626.127 temperature= 911.958 |
| E(poten)= 1229.6525444 grad= 15.0127067 ANGL= 61.8911614 |
| BOND= 3.2359293 CDIH= 72.7464655 HBDA= 2.5415979 |
| IMPR= 174.6075928 VDW= 0.0000000 eefxpot= -1338.6153569 |
| hbond= 7.2507827 noe= 1312.6722001 tDB= 933.3221714 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step= 66 ---- time= 0.40231 ---- delta_t= 0.0058627 --*
| E(kin)+E(poten)= 1828.346 E(kin)= 611.123 temperature= 890.104 |
| E(poten)= 1217.2231549 grad= 13.6461850 ANGL= 44.4954384 |
| BOND= 1.9510675 CDIH= 54.2169140 HBDA= 6.6659870 |
| IMPR= 182.2020193 VDW= 0.0000000 eefxpot= -1325.8960853 |
| hbond= 10.9629651 noe= 1326.0398343 tDB= 916.5850147 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 875.00
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step= 0 ---- time= 0 ---- delta_t= 0.0058627 --*
| E(kin)+E(poten)= 1855.022 E(kin)= 611.123 temperature= 890.104 |
| E(poten)= 1243.8989890 grad= 13.7340811 ANGL= 44.6423391 |
| BOND= 1.9510675 CDIH= 54.2169140 HBDA= 6.6659870 |
| IMPR= 183.7173929 VDW= 0.0000000 eefxpot= -1336.9235584 |
| hbond= 10.9629651 noe= 1339.0202724 tDB= 939.6456094 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step= 74 ---- time= 0.4034 ---- delta_t= 0.0063805 --*
| E(kin)+E(poten)= 1855.068 E(kin)= 592.530 temperature= 863.023 |
| E(poten)= 1262.5379207 grad= 14.0269933 ANGL= 54.8093010 |
| BOND= 1.6142035 CDIH= 43.0214789 HBDA= 2.6393638 |
| IMPR= 215.2845299 VDW= 0.0000000 eefxpot= -1351.1672057 |
| hbond= 13.4831193 noe= 1337.3295572 tDB= 945.5235730 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 862.50
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step= 0 ---- time= 0 ---- delta_t= 0.0063805 --*
| E(kin)+E(poten)= 1882.681 E(kin)= 592.530 temperature= 863.023 |
| E(poten)= 1290.1514205 grad= 14.1224402 ANGL= 54.9902539 |
| BOND= 1.6142035 CDIH= 43.0214789 HBDA= 2.6393638 |
| IMPR= 217.0751035 VDW= 0.0000000 eefxpot= -1362.4051910 |
| hbond= 13.4831193 noe= 1350.4206956 tDB= 969.3123930 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step= 70 ---- time= 0.4041 ---- delta_t= 0.0070756 --*
| E(kin)+E(poten)= 1819.250 E(kin)= 600.211 temperature= 874.211 |
| E(poten)= 1219.0392169 grad= 13.4753813 ANGL= 52.5379334 |
| BOND= 2.5545002 CDIH= 50.6315363 HBDA= 7.1306806 |
| IMPR= 175.8450007 VDW= 0.0000000 eefxpot= -1392.6452906 |
| hbond= 18.5755591 noe= 1337.0759954 tDB= 967.3333017 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 850.00
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step= 0 ---- time= 0 ---- delta_t= 0.0070756 --*
| E(kin)+E(poten)= 1846.729 E(kin)= 600.211 temperature= 874.211 |
| E(poten)= 1246.5178406 grad= 13.5615134 ANGL= 52.7113801 |
| BOND= 2.5545002 CDIH= 50.6315363 HBDA= 7.1306806 |
| IMPR= 177.3074889 VDW= 0.0000000 eefxpot= -1404.2278052 |
| hbond= 18.5755591 noe= 1350.1636028 tDB= 991.6708977 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step= 72 ---- time= 0.40213 ---- delta_t= 0.0052861 --*
| E(kin)+E(poten)= 1867.171 E(kin)= 583.477 temperature= 849.837 |
| E(poten)= 1283.6946194 grad= 15.3879966 ANGL= 60.8082005 |
| BOND= 4.6750322 CDIH= 58.5875615 HBDA= 3.8180517 |
| IMPR= 213.7231870 VDW= 0.0000000 eefxpot= -1379.4179991 |
| hbond= 9.4094122 noe= 1315.2826707 tDB= 996.8085027 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 837.50
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step= 0 ---- time= 0 ---- delta_t= 0.0052861 --*
| E(kin)+E(poten)= 1895.631 E(kin)= 583.477 temperature= 849.837 |
| E(poten)= 1312.1546490 grad= 15.4821727 ANGL= 61.0089550 |
| BOND= 4.6750322 CDIH= 58.5875615 HBDA= 3.8180517 |
| IMPR= 215.5007375 VDW= 0.0000000 eefxpot= -1390.8907141 |
| hbond= 9.4094122 noe= 1328.1580839 tDB= 1021.8875291 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step= 80 ---- time= 0.40085 ---- delta_t= 0.0054639 --*
| E(kin)+E(poten)= 1817.200 E(kin)= 590.445 temperature= 859.986 |
| E(poten)= 1226.7555892 grad= 13.1937603 ANGL= 37.5212087 |
| BOND= 2.0841820 CDIH= 42.5957685 HBDA= 5.1038770 |
| IMPR= 169.3859129 VDW= 0.0000000 eefxpot= -1342.4874903 |
| hbond= 11.3790182 noe= 1285.3832528 tDB= 1015.7898594 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 825.00
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step= 0 ---- time= 0 ---- delta_t= 0.0054639 --*
| E(kin)+E(poten)= 1845.706 E(kin)= 590.445 temperature= 859.986 |
| E(poten)= 1255.2615666 grad= 13.2837685 ANGL= 37.6450841 |
| BOND= 2.0841820 CDIH= 42.5957685 HBDA= 5.1038770 |
| IMPR= 170.7947237 VDW= 0.0000000 eefxpot= -1353.6531819 |
| hbond= 11.3790182 noe= 1297.9658623 tDB= 1041.3462327 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step= 70 ---- time= 0.4008 ---- delta_t= 0.0063782 --*
| E(kin)+E(poten)= 1835.907 E(kin)= 557.810 temperature= 812.453 |
| E(poten)= 1278.0974017 grad= 14.4043842 ANGL= 54.9779589 |
| BOND= 3.1218343 CDIH= 52.8397111 HBDA= 1.6918556 |
| IMPR= 180.5435554 VDW= 0.0000000 eefxpot= -1393.2133716 |
| hbond= 12.6105070 noe= 1327.2409000 tDB= 1038.2844510 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 812.50
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step= 0 ---- time= 0 ---- delta_t= 0.0063782 --*
| E(kin)+E(poten)= 1865.117 E(kin)= 557.810 temperature= 812.453 |
| E(poten)= 1307.3076161 grad= 14.4945196 ANGL= 55.1594675 |
| BOND= 3.1218343 CDIH= 52.8397111 HBDA= 1.6918556 |
| IMPR= 182.0451425 VDW= 0.0000000 eefxpot= -1404.8007757 |
| hbond= 12.6105070 noe= 1340.2327420 tDB= 1064.4071320 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step= 67 ---- time= 0.40219 ---- delta_t= 0.005374 --*
| E(kin)+E(poten)= 1851.581 E(kin)= 559.485 temperature= 814.894 |
| E(poten)= 1292.0954456 grad= 13.7049091 ANGL= 47.8464945 |
| BOND= 0.8662806 CDIH= 54.5109309 HBDA= 6.7613444 |
| IMPR= 177.3354880 VDW= 0.0000000 eefxpot= -1456.4676975 |
| hbond= 11.9142757 noe= 1391.1547933 tDB= 1058.1735357 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 800.00
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step= 0 ---- time= 0 ---- delta_t= 0.005374 --*
| E(kin)+E(poten)= 1881.340 E(kin)= 559.485 temperature= 814.894 |
| E(poten)= 1321.8548445 grad= 13.7950194 ANGL= 48.0044571 |
| BOND= 0.8662806 CDIH= 54.5109309 HBDA= 6.7613444 |
| IMPR= 178.8104198 VDW= 0.0000000 eefxpot= -1468.5814063 |
| hbond= 11.9142757 noe= 1404.7721759 tDB= 1084.7963664 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step= 79 ---- time= 0.40414 ---- delta_t= 0.0058607 --*
| E(kin)+E(poten)= 1840.465 E(kin)= 543.852 temperature= 792.124 |
| E(poten)= 1296.6127019 grad= 14.2281568 ANGL= 57.9262319 |
| BOND= 1.4034755 CDIH= 34.3154802 HBDA= 1.4066623 |
| IMPR= 196.2250045 VDW= 0.0000000 eefxpot= -1423.5790736 |
| hbond= 15.3445985 noe= 1334.3476912 tDB= 1079.2226315 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 787.50
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step= 0 ---- time= 0 ---- delta_t= 0.0058607 --*
| E(kin)+E(poten)= 1870.662 E(kin)= 543.852 temperature= 792.124 |
| E(poten)= 1326.8104576 grad= 14.3267531 ANGL= 58.1174682 |
| BOND= 1.4034755 CDIH= 34.3154802 HBDA= 1.4066623 |
| IMPR= 197.8569940 VDW= 0.0000000 eefxpot= -1435.4188802 |
| hbond= 15.3445985 noe= 1347.4093335 tDB= 1106.3753257 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step= 67 ---- time= 0.40567 ---- delta_t= 0.0062874 --*
| E(kin)+E(poten)= 1849.705 E(kin)= 543.748 temperature= 791.972 |
| E(poten)= 1305.9573226 grad= 13.3375174 ANGL= 46.0530243 |
| BOND= 4.3274385 CDIH= 39.1889161 HBDA= 2.1520008 |
| IMPR= 182.6466516 VDW= 0.0000000 eefxpot= -1476.4349544 |
| hbond= 12.8232684 noe= 1392.9677828 tDB= 1102.2331944 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 775.00
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step= 0 ---- time= 0 ---- delta_t= 0.0062874 --*
| E(kin)+E(poten)= 1880.464 E(kin)= 543.748 temperature= 791.972 |
| E(poten)= 1336.7162264 grad= 13.4310048 ANGL= 46.2050692 |
| BOND= 4.3274385 CDIH= 39.1889161 HBDA= 2.1520008 |
| IMPR= 184.1657439 VDW= 0.0000000 eefxpot= -1488.7146267 |
| hbond= 12.8232684 noe= 1406.6039685 tDB= 1129.9644475 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step= 70 ---- time= 0.40108 ---- delta_t= 0.0053133 --*
| E(kin)+E(poten)= 1881.984 E(kin)= 533.811 temperature= 777.500 |
| E(poten)= 1348.1729762 grad= 14.5023074 ANGL= 54.3402208 |
| BOND= 4.9744152 CDIH= 40.9215876 HBDA= 1.4449937 |
| IMPR= 199.6847650 VDW= 0.0000000 eefxpot= -1476.1649399 |
| hbond= 11.0466161 noe= 1380.7387498 tDB= 1131.1865678 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 762.50
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step= 0 ---- time= 0 ---- delta_t= 0.0053133 --*
| E(kin)+E(poten)= 1913.522 E(kin)= 533.811 temperature= 777.500 |
| E(poten)= 1379.7109286 grad= 14.6008776 ANGL= 54.5196185 |
| BOND= 4.9744152 CDIH= 40.9215876 HBDA= 1.4449937 |
| IMPR= 201.3455531 VDW= 0.0000000 eefxpot= -1488.4422768 |
| hbond= 11.0466161 noe= 1394.2538226 tDB= 1159.6465986 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step= 77 ---- time= 0.40428 ---- delta_t= 0.0062929 --*
| E(kin)+E(poten)= 1831.162 E(kin)= 522.534 temperature= 761.074 |
| E(poten)= 1308.6283980 grad= 13.6933233 ANGL= 48.8749707 |
| BOND= 1.8959166 CDIH= 38.5566785 HBDA= 5.3681683 |
| IMPR= 174.0110907 VDW= 0.0000000 eefxpot= -1501.6393478 |
| hbond= 10.6203144 noe= 1389.8804348 tDB= 1141.0601717 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 750.00
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step= 0 ---- time= 0 ---- delta_t= 0.0062929 --*
| E(kin)+E(poten)= 1862.595 E(kin)= 522.534 temperature= 761.074 |
| E(poten)= 1340.0612453 grad= 13.7888221 ANGL= 49.0363288 |
| BOND= 1.8959166 CDIH= 38.5566785 HBDA= 5.3681683 |
| IMPR= 175.4583543 VDW= 0.0000000 eefxpot= -1514.1285972 |
| hbond= 10.6203144 noe= 1403.4856355 tDB= 1169.7684461 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step= 69 ---- time= 0.40067 ---- delta_t= 0.0060803 --*
| E(kin)+E(poten)= 1878.034 E(kin)= 513.667 temperature= 748.159 |
| E(poten)= 1364.3667930 grad= 13.7235104 ANGL= 51.8240834 |
| BOND= 1.3576318 CDIH= 41.9984007 HBDA= 0.9309311 |
| IMPR= 178.2350813 VDW= 0.0000000 eefxpot= -1502.6837687 |
| hbond= 5.9549589 noe= 1400.6037529 tDB= 1186.1457216 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 737.50
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step= 0 ---- time= 0 ---- delta_t= 0.0060803 --*
| E(kin)+E(poten)= 1910.742 E(kin)= 513.667 temperature= 748.159 |
| E(poten)= 1397.0750407 grad= 13.8158286 ANGL= 51.9951795 |
| BOND= 1.3576318 CDIH= 41.9984007 HBDA= 0.9309311 |
| IMPR= 179.7174953 VDW= 0.0000000 eefxpot= -1515.1818656 |
| hbond= 5.9549589 noe= 1414.3140872 tDB= 1215.9882220 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step= 74 ---- time= 0.4033 ---- delta_t= 0.0050163 --*
| E(kin)+E(poten)= 1923.865 E(kin)= 506.409 temperature= 737.588 |
| E(poten)= 1417.4564908 grad= 14.2262690 ANGL= 56.1959196 |
| BOND= 2.1226840 CDIH= 48.8466563 HBDA= 4.3030281 |
| IMPR= 167.2355662 VDW= 0.0000000 eefxpot= -1509.3068192 |
| hbond= 18.6538372 noe= 1400.0590636 tDB= 1229.3465550 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 725.00
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step= 0 ---- time= 0 ---- delta_t= 0.0050163 --*
| E(kin)+E(poten)= 1957.523 E(kin)= 506.409 temperature= 737.588 |
| E(poten)= 1451.1143266 grad= 14.3179606 ANGL= 56.3814490 |
| BOND= 2.1226840 CDIH= 48.8466563 HBDA= 4.3030281 |
| IMPR= 168.6264716 VDW= 0.0000000 eefxpot= -1521.8597889 |
| hbond= 18.6538372 noe= 1413.7637520 tDB= 1260.2762373 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step= 82 ---- time= 0.40323 ---- delta_t= 0.005817 --*
| E(kin)+E(poten)= 1915.268 E(kin)= 500.421 temperature= 728.866 |
| E(poten)= 1414.8474019 grad= 13.5604900 ANGL= 42.0701592 |
| BOND= 2.9067798 CDIH= 53.4311468 HBDA= 3.9120128 |
| IMPR= 162.3178890 VDW= 0.0000000 eefxpot= -1538.3608137 |
| hbond= 13.8748571 noe= 1418.2586714 tDB= 1256.4366995 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 712.50
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step= 0 ---- time= 0 ---- delta_t= 0.005817 --*
| E(kin)+E(poten)= 1949.457 E(kin)= 500.421 temperature= 728.866 |
| E(poten)= 1449.0364068 grad= 13.6520658 ANGL= 42.2090511 |
| BOND= 2.9067798 CDIH= 53.4311468 HBDA= 3.9120128 |
| IMPR= 163.6679088 VDW= 0.0000000 eefxpot= -1551.1555683 |
| hbond= 13.8748571 noe= 1432.1423431 tDB= 1288.0478754 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step= 68 ---- time= 0.40423 ---- delta_t= 0.0061231 --*
| E(kin)+E(poten)= 1957.490 E(kin)= 489.508 temperature= 712.972 |
| E(poten)= 1467.9813456 grad= 13.7676191 ANGL= 54.3788116 |
| BOND= 2.3482656 CDIH= 55.2041389 HBDA= 1.9338736 |
| IMPR= 148.7818425 VDW= 0.0000000 eefxpot= -1538.7764515 |
| hbond= 9.9239408 noe= 1432.9439498 tDB= 1301.2429744 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 700.00
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step= 0 ---- time= 0 ---- delta_t= 0.0061231 --*
| E(kin)+E(poten)= 1992.874 E(kin)= 489.508 temperature= 712.972 |
| E(poten)= 1503.3655847 grad= 13.8601216 ANGL= 54.5583422 |
| BOND= 2.3482656 CDIH= 55.2041389 HBDA= 1.9338736 |
| IMPR= 150.0192572 VDW= 0.0000000 eefxpot= -1551.5744156 |
| hbond= 9.9239408 noe= 1446.9708791 tDB= 1333.9813029 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step= 80 ---- time= 0.40013 ---- delta_t= 0.0048733 --*
| E(kin)+E(poten)= 2004.258 E(kin)= 496.590 temperature= 723.287 |
| E(poten)= 1507.6676321 grad= 14.0624843 ANGL= 33.4092538 |
| BOND= 2.5607178 CDIH= 51.4509324 HBDA= 3.2002593 |
| IMPR= 187.0603973 VDW= 0.0000000 eefxpot= -1527.4348589 |
| hbond= 7.0561973 noe= 1420.0312441 tDB= 1330.3334890 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 687.50
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step= 0 ---- time= 0 ---- delta_t= 0.0048733 --*
| E(kin)+E(poten)= 2040.591 E(kin)= 496.590 temperature= 723.287 |
| E(poten)= 1544.0004081 grad= 14.1619013 ANGL= 33.5195501 |
| BOND= 2.5607178 CDIH= 51.4509324 HBDA= 3.2002593 |
| IMPR= 188.6162142 VDW= 0.0000000 eefxpot= -1540.1388247 |
| hbond= 7.0561973 noe= 1433.9315867 tDB= 1363.8037751 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step= 81 ---- time= 0.40392 ---- delta_t= 0.0064011 --*
| E(kin)+E(poten)= 2015.100 E(kin)= 465.078 temperature= 677.389 |
| E(poten)= 1550.0226449 grad= 14.9601453 ANGL= 51.8668617 |
| BOND= 1.3610310 CDIH= 59.6296578 HBDA= 1.9356848 |
| IMPR= 185.1015096 VDW= 0.0000000 eefxpot= -1552.1202433 |
| hbond= 16.7224911 noe= 1431.7542518 tDB= 1353.7714004 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 675.00
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step= 0 ---- time= 0 ---- delta_t= 0.0064011 --*
| E(kin)+E(poten)= 2051.977 E(kin)= 465.078 temperature= 677.389 |
| E(poten)= 1586.8987713 grad= 15.0568106 ANGL= 52.0380983 |
| BOND= 1.3610310 CDIH= 59.6296578 HBDA= 1.9356848 |
| IMPR= 186.6409969 VDW= 0.0000000 eefxpot= -1565.0292112 |
| hbond= 16.7224911 noe= 1445.7686490 tDB= 1387.8313737 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step= 76 ---- time= 0.40355 ---- delta_t= 0.0054353 --*
| E(kin)+E(poten)= 2026.820 E(kin)= 473.076 temperature= 689.039 |
| E(poten)= 1553.7436719 grad= 13.6441059 ANGL= 39.7339437 |
| BOND= 1.6359819 CDIH= 52.4685120 HBDA= 5.4522954 |
| IMPR= 180.2035812 VDW= 0.0000000 eefxpot= -1608.4478260 |
| hbond= 13.4770089 noe= 1487.2608398 tDB= 1381.9593351 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 662.50
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step= 0 ---- time= 0 ---- delta_t= 0.0054353 --*
| E(kin)+E(poten)= 2064.400 E(kin)= 473.076 temperature= 689.039 |
| E(poten)= 1591.3239635 grad= 13.7423578 ANGL= 39.8651261 |
| BOND= 1.6359819 CDIH= 52.4685120 HBDA= 5.4522954 |
| IMPR= 181.7023617 VDW= 0.0000000 eefxpot= -1621.8255300 |
| hbond= 13.4770089 noe= 1501.8197681 tDB= 1416.7284395 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step= 76 ---- time= 0.40564 ---- delta_t= 0.0059978 --*
| E(kin)+E(poten)= 2019.983 E(kin)= 463.790 temperature= 675.512 |
| E(poten)= 1556.1934514 grad= 14.5502665 ANGL= 43.1253199 |
| BOND= 0.3675890 CDIH= 65.7530285 HBDA= 4.2717080 |
| IMPR= 187.2577241 VDW= 0.0000000 eefxpot= -1644.3225121 |
| hbond= 12.2967483 noe= 1486.3293264 tDB= 1401.1145193 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 650.00
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step= 0 ---- time= 0 ---- delta_t= 0.0059978 --*
| E(kin)+E(poten)= 2057.808 E(kin)= 463.790 temperature= 675.512 |
| E(poten)= 1594.0181152 grad= 14.6490105 ANGL= 43.2676947 |
| BOND= 0.3675890 CDIH= 65.7530285 HBDA= 4.2717080 |
| IMPR= 188.8151557 VDW= 0.0000000 eefxpot= -1657.9984220 |
| hbond= 12.2967483 noe= 1500.8789506 tDB= 1436.3656624 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step= 74 ---- time= 0.40556 ---- delta_t= 0.0057445 --*
| E(kin)+E(poten)= 2065.969 E(kin)= 426.763 temperature= 621.583 |
| E(poten)= 1639.2061948 grad= 15.3188164 ANGL= 60.6634737 |
| BOND= 1.8773673 CDIH= 61.7163917 HBDA= 1.3722198 |
| IMPR= 181.4333660 VDW= 0.0000000 eefxpot= -1621.6969195 |
| hbond= 6.2681682 noe= 1494.0252274 tDB= 1453.5469003 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 637.50
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step= 0 ---- time= 0 ---- delta_t= 0.0057445 --*
| E(kin)+E(poten)= 2105.385 E(kin)= 426.763 temperature= 621.583 |
| E(poten)= 1678.6223179 grad= 15.4203144 ANGL= 60.8637484 |
| BOND= 1.8773673 CDIH= 61.7163917 HBDA= 1.3722198 |
| IMPR= 182.9423450 VDW= 0.0000000 eefxpot= -1635.1845521 |
| hbond= 6.2681682 noe= 1508.6494417 tDB= 1490.1171880 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step= 72 ---- time= 0.40084 ---- delta_t= 0.0058452 --*
| E(kin)+E(poten)= 2086.348 E(kin)= 453.262 temperature= 660.179 |
| E(poten)= 1633.0865170 grad= 14.2527546 ANGL= 40.7211618 |
| BOND= 1.9038627 CDIH= 56.8190738 HBDA= 3.4455208 |
| IMPR= 174.0466293 VDW= 0.0000000 eefxpot= -1639.4989259 |
| hbond= 14.6558179 noe= 1484.8110245 tDB= 1496.1823520 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 625.00
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step= 0 ---- time= 0 ---- delta_t= 0.0058452 --*
| E(kin)+E(poten)= 2126.472 E(kin)= 453.262 temperature= 660.179 |
| E(poten)= 1673.2097282 grad= 14.3520929 ANGL= 40.8556016 |
| BOND= 1.9038627 CDIH= 56.8190738 HBDA= 3.4455208 |
| IMPR= 175.4941946 VDW= 0.0000000 eefxpot= -1653.1348222 |
| hbond= 14.6558179 noe= 1499.3453543 tDB= 1533.8251246 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step= 68 ---- time= 0.40689 ---- delta_t= 0.0067154 --*
| E(kin)+E(poten)= 2091.789 E(kin)= 437.783 temperature= 637.634 |
| E(poten)= 1654.0059128 grad= 14.2514701 ANGL= 49.8832696 |
| BOND= 0.4395581 CDIH= 40.2507406 HBDA= 1.5450531 |
| IMPR= 187.9448878 VDW= 0.0000000 eefxpot= -1665.1208315 |
| hbond= 12.4071777 noe= 1497.3261991 tDB= 1529.3298583 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 612.50
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step= 0 ---- time= 0 ---- delta_t= 0.0067154 --*
| E(kin)+E(poten)= 2132.802 E(kin)= 437.783 temperature= 637.634 |
| E(poten)= 1695.0191795 grad= 14.3562284 ANGL= 50.0479535 |
| BOND= 0.4395581 CDIH= 40.2507406 HBDA= 1.5450531 |
| IMPR= 189.5080469 VDW= 0.0000000 eefxpot= -1678.9698320 |
| hbond= 12.4071777 noe= 1511.9835541 tDB= 1567.8069275 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step= 73 ---- time= 0.40399 ---- delta_t= 0.006037 --*
| E(kin)+E(poten)= 2096.328 E(kin)= 417.740 temperature= 608.441 |
| E(poten)= 1678.5879631 grad= 14.1471337 ANGL= 44.9736380 |
| BOND= 2.2005652 CDIH= 44.2699865 HBDA= 1.1247362 |
| IMPR= 163.2337168 VDW= 0.0000000 eefxpot= -1680.1610279 |
| hbond= 12.4996731 noe= 1526.2183012 tDB= 1564.2283740 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 600.00
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step= 0 ---- time= 0 ---- delta_t= 0.006037 --*
| E(kin)+E(poten)= 2138.155 E(kin)= 417.740 temperature= 608.441 |
| E(poten)= 1720.4151028 grad= 14.2452795 ANGL= 45.1221183 |
| BOND= 2.2005652 CDIH= 44.2699865 HBDA= 1.1247362 |
| IMPR= 164.5913306 VDW= 0.0000000 eefxpot= -1694.1349164 |
| hbond= 12.4996731 noe= 1541.1583945 tDB= 1603.5832148 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step= 72 ---- time= 0.40179 ---- delta_t= 0.0067737 --*
| E(kin)+E(poten)= 2134.954 E(kin)= 413.730 temperature= 602.601 |
| E(poten)= 1721.2242721 grad= 14.4784016 ANGL= 46.0534201 |
| BOND= 0.1829089 CDIH= 51.9061229 HBDA= 2.7011236 |
| IMPR= 184.3072657 VDW= 0.0000000 eefxpot= -1712.4586098 |
| hbond= 14.4420211 noe= 1557.5889399 tDB= 1576.5010798 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 587.50
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step= 0 ---- time= 0 ---- delta_t= 0.0067737 --*
| E(kin)+E(poten)= 2177.307 E(kin)= 413.730 temperature= 602.601 |
| E(poten)= 1763.5765777 grad= 14.5791177 ANGL= 46.2054635 |
| BOND= 0.1829089 CDIH= 51.9061229 HBDA= 2.7011236 |
| IMPR= 185.8401839 VDW= 0.0000000 eefxpot= -1726.7014502 |
| hbond= 14.4420211 noe= 1572.8354128 tDB= 1616.1647914 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step= 69 ---- time= 0.4009 ---- delta_t= 0.0057952 --*
| E(kin)+E(poten)= 2164.024 E(kin)= 398.461 temperature= 580.361 |
| E(poten)= 1765.5634561 grad= 14.7133763 ANGL= 52.1189092 |
| BOND= 2.1973347 CDIH= 34.5947237 HBDA= 1.7282442 |
| IMPR= 175.1875142 VDW= 0.0000000 eefxpot= -1710.8063142 |
| hbond= 9.5173711 noe= 1575.1426137 tDB= 1625.8830595 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 575.00
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step= 0 ---- time= 0 ---- delta_t= 0.0057952 --*
| E(kin)+E(poten)= 2207.750 E(kin)= 398.461 temperature= 580.361 |
| E(poten)= 1809.2886535 grad= 14.8181511 ANGL= 52.2909796 |
| BOND= 2.1973347 CDIH= 34.5947237 HBDA= 1.7282442 |
| IMPR= 176.6445413 VDW= 0.0000000 eefxpot= -1725.0350171 |
| hbond= 9.5173711 noe= 1590.5612101 tDB= 1666.7892660 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step= 73 ---- time= 0.40072 ---- delta_t= 0.0054766 --*
| E(kin)+E(poten)= 2203.696 E(kin)= 397.261 temperature= 578.613 |
| E(poten)= 1806.4350633 grad= 14.5234302 ANGL= 43.7566209 |
| BOND= 0.2249029 CDIH= 44.9203183 HBDA= 1.1879321 |
| IMPR= 188.0832532 VDW= 0.0000000 eefxpot= -1728.1504151 |
| hbond= 12.7369916 noe= 1576.0559235 tDB= 1667.6195360 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 562.50
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step= 0 ---- time= 0 ---- delta_t= 0.0054766 --*
| E(kin)+E(poten)= 2248.416 E(kin)= 397.261 temperature= 578.613 |
| E(poten)= 1851.1547092 grad= 14.6300793 ANGL= 43.9010783 |
| BOND= 0.2249029 CDIH= 44.9203183 HBDA= 1.1879321 |
| IMPR= 189.6475743 VDW= 0.0000000 eefxpot= -1742.5237425 |
| hbond= 12.7369916 noe= 1591.4839140 tDB= 1709.5757404 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step= 77 ---- time= 0.40416 ---- delta_t= 0.0058088 --*
| E(kin)+E(poten)= 2187.145 E(kin)= 391.513 temperature= 570.241 |
| E(poten)= 1795.6325178 grad= 14.3530593 ANGL= 46.1625872 |
| BOND= 0.2421598 CDIH= 55.4300850 HBDA= 2.4075747 |
| IMPR= 166.6818840 VDW= 0.0000000 eefxpot= -1753.8053260 |
| hbond= 9.5998206 noe= 1571.7826095 tDB= 1697.1311229 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 550.00
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step= 0 ---- time= 0 ---- delta_t= 0.0058088 --*
| E(kin)+E(poten)= 2232.182 E(kin)= 391.513 temperature= 570.241 |
| E(poten)= 1840.6692048 grad= 14.4542337 ANGL= 46.3149915 |
| BOND= 0.2421598 CDIH= 55.4300850 HBDA= 2.4075747 |
| IMPR= 168.0681947 VDW= 0.0000000 eefxpot= -1768.3919088 |
| hbond= 9.5998206 noe= 1587.1685589 tDB= 1739.8297284 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step= 69 ---- time= 0.40364 ---- delta_t= 0.005976 --*
| E(kin)+E(poten)= 2230.324 E(kin)= 375.752 temperature= 547.285 |
| E(poten)= 1854.5720370 grad= 15.0972681 ANGL= 52.6384485 |
| BOND= 1.1272256 CDIH= 38.7592750 HBDA= 2.6033862 |
| IMPR= 174.0292931 VDW= 0.0000000 eefxpot= -1718.8464440 |
| hbond= 20.6291212 noe= 1561.5539066 tDB= 1722.0778247 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 537.50
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step= 0 ---- time= 0 ---- delta_t= 0.005976 --*
| E(kin)+E(poten)= 2276.261 E(kin)= 375.752 temperature= 547.285 |
| E(poten)= 1900.5094910 grad= 15.2047513 ANGL= 52.8122290 |
| BOND= 1.1272256 CDIH= 38.7592750 HBDA= 2.6033862 |
| IMPR= 175.4767014 VDW= 0.0000000 eefxpot= -1733.1421554 |
| hbond= 20.6291212 noe= 1576.8396571 tDB= 1765.4040509 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step= 77 ---- time= 0.40321 ---- delta_t= 0.0049988 --*
| E(kin)+E(poten)= 2276.659 E(kin)= 357.452 temperature= 520.630 |
| E(poten)= 1919.2070693 grad= 15.8193616 ANGL= 50.9530479 |
| BOND= 0.9155707 CDIH= 40.8550073 HBDA= 2.8173316 |
| IMPR= 209.5130265 VDW= 0.0000000 eefxpot= -1746.9386727 |
| hbond= 14.1783567 noe= 1581.7013250 tDB= 1765.2120764 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 525.00
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step= 0 ---- time= 0 ---- delta_t= 0.0049988 --*
| E(kin)+E(poten)= 2323.934 E(kin)= 357.452 temperature= 520.630 |
| E(poten)= 1966.4829462 grad= 15.9339160 ANGL= 51.1212706 |
| BOND= 0.9155707 CDIH= 40.8550073 HBDA= 2.8173316 |
| IMPR= 211.2555692 VDW= 0.0000000 eefxpot= -1761.4681527 |
| hbond= 14.1783567 noe= 1597.1843415 tDB= 1809.6236512 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step= 75 ---- time= 0.40134 ---- delta_t= 0.005379 --*
| E(kin)+E(poten)= 2299.311 E(kin)= 354.746 temperature= 516.690 |
| E(poten)= 1944.5650030 grad= 15.0373120 ANGL= 46.8978377 |
| BOND= 0.4897647 CDIH= 36.9743310 HBDA= 4.3390771 |
| IMPR= 187.7034835 VDW= 0.0000000 eefxpot= -1786.7852001 |
| hbond= 8.3910673 noe= 1639.4052068 tDB= 1807.1494350 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 512.50
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step= 0 ---- time= 0 ---- delta_t= 0.005379 --*
| E(kin)+E(poten)= 2347.680 E(kin)= 354.746 temperature= 516.690 |
| E(poten)= 1992.9342002 grad= 15.1509546 ANGL= 47.0526655 |
| BOND= 0.4897647 CDIH= 36.9743310 HBDA= 4.3390771 |
| IMPR= 189.2646191 VDW= 0.0000000 eefxpot= -1801.6459475 |
| hbond= 8.3910673 noe= 1655.4524231 tDB= 1852.6162000 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step= 71 ---- time= 0.40329 ---- delta_t= 0.0062974 --*
| E(kin)+E(poten)= 2336.361 E(kin)= 362.108 temperature= 527.413 |
| E(poten)= 1974.2531715 grad= 14.5193515 ANGL= 44.5845068 |
| BOND= 0.3033687 CDIH= 51.3854965 HBDA= 3.8657402 |
| IMPR= 163.8686755 VDW= 0.0000000 eefxpot= -1805.5432255 |
| hbond= 13.8596445 noe= 1649.6120757 tDB= 1852.3168890 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 500.00
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step= 0 ---- time= 0 ---- delta_t= 0.0062974 --*
| E(kin)+E(poten)= 2385.606 E(kin)= 362.108 temperature= 527.413 |
| E(poten)= 2023.4975901 grad= 14.6240115 ANGL= 44.7316998 |
| BOND= 0.3033687 CDIH= 51.3854965 HBDA= 3.8657402 |
| IMPR= 165.2315842 VDW= 0.0000000 eefxpot= -1820.5600709 |
| hbond= 13.8596445 noe= 1665.7602608 tDB= 1898.9198663 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step= 77 ---- time= 0.40311 ---- delta_t= 0.0053889 --*
| E(kin)+E(poten)= 2340.890 E(kin)= 344.492 temperature= 501.755 |
| E(poten)= 1996.3973725 grad= 14.9558486 ANGL= 41.0096362 |
| BOND= 3.2795668 CDIH= 42.6505301 HBDA= 3.2660220 |
| IMPR= 192.2204460 VDW= 0.0000000 eefxpot= -1843.5393744 |
| hbond= 20.5125675 noe= 1647.8744296 tDB= 1889.1235486 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 487.50
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step= 0 ---- time= 0 ---- delta_t= 0.0053889 --*
| E(kin)+E(poten)= 2390.951 E(kin)= 344.492 temperature= 501.755 |
| E(poten)= 2046.4583661 grad= 15.0667457 ANGL= 41.1450277 |
| BOND= 3.2795668 CDIH= 42.6505301 HBDA= 3.2660220 |
| IMPR= 193.8191642 VDW= 0.0000000 eefxpot= -1858.8722903 |
| hbond= 20.5125675 noe= 1664.0051166 tDB= 1936.6526615 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step= 75 ---- time= 0.40102 ---- delta_t= 0.0063597 --*
| E(kin)+E(poten)= 2368.034 E(kin)= 329.077 temperature= 479.303 |
| E(poten)= 2038.9570778 grad= 15.9720823 ANGL= 45.8097050 |
| BOND= 0.9962527 CDIH= 37.4900855 HBDA= 1.9902202 |
| IMPR= 215.1699019 VDW= 0.0000000 eefxpot= -1828.9989983 |
| hbond= 14.5606685 noe= 1627.1241416 tDB= 1924.8151005 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 475.00
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step= 0 ---- time= 0 ---- delta_t= 0.0063597 --*
| E(kin)+E(poten)= 2419.117 E(kin)= 329.077 temperature= 479.303 |
| E(poten)= 2090.0402752 grad= 16.0942378 ANGL= 45.9609428 |
| BOND= 0.9962527 CDIH= 37.4900855 HBDA= 1.9902202 |
| IMPR= 216.9594652 VDW= 0.0000000 eefxpot= -1844.2107426 |
| hbond= 14.5606685 noe= 1643.0512992 tDB= 1973.2420836 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step= 66 ---- time= 0.40032 ---- delta_t= 0.0060459 --*
| E(kin)+E(poten)= 2380.173 E(kin)= 321.789 temperature= 468.688 |
| E(poten)= 2058.3841175 grad= 14.9367801 ANGL= 50.4044703 |
| BOND= 1.2897302 CDIH= 38.1453303 HBDA= 2.0595094 |
| IMPR= 187.3782207 VDW= 0.0000000 eefxpot= -1855.4064197 |
| hbond= 13.7780262 noe= 1656.2498508 tDB= 1964.4853992 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 462.50
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step= 0 ---- time= 0 ---- delta_t= 0.0060459 --*
| E(kin)+E(poten)= 2432.104 E(kin)= 321.789 temperature= 468.688 |
| E(poten)= 2110.3152849 grad= 15.0507179 ANGL= 50.5708804 |
| BOND= 1.2897302 CDIH= 38.1453303 HBDA= 2.0595094 |
| IMPR= 188.9366630 VDW= 0.0000000 eefxpot= -1870.8380090 |
| hbond= 13.7780262 noe= 1672.4625302 tDB= 2013.9106241 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step= 69 ---- time= 0.4 ---- delta_t= 0.0060895 --*
| E(kin)+E(poten)= 2424.568 E(kin)= 314.138 temperature= 457.544 |
| E(poten)= 2110.4300142 grad= 14.6110631 ANGL= 49.4618282 |
| BOND= 1.6852860 CDIH= 45.9680722 HBDA= 2.3861726 |
| IMPR= 154.7158808 VDW= 0.0000000 eefxpot= -1870.1922582 |
| hbond= 17.1409055 noe= 1691.9465668 tDB= 2017.3175602 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 450.00
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step= 0 ---- time= 0 ---- delta_t= 0.0060895 --*
| E(kin)+E(poten)= 2477.780 E(kin)= 314.138 temperature= 457.544 |
| E(poten)= 2163.6423098 grad= 14.7189671 ANGL= 49.6251217 |
| BOND= 1.6852860 CDIH= 45.9680722 HBDA= 2.3861726 |
| IMPR= 156.0026800 VDW= 0.0000000 eefxpot= -1885.7469752 |
| hbond= 17.1409055 noe= 1708.5091242 tDB= 2068.0719229 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step= 71 ---- time= 0.40187 ---- delta_t= 0.0058359 --*
| E(kin)+E(poten)= 2458.722 E(kin)= 313.589 temperature= 456.744 |
| E(poten)= 2145.1330387 grad= 15.3332875 ANGL= 39.4980736 |
| BOND= 2.4835636 CDIH= 53.2217475 HBDA= 2.3583578 |
| IMPR= 174.2708093 VDW= 0.0000000 eefxpot= -1866.8783945 |
| hbond= 21.5250307 noe= 1645.4922779 tDB= 2073.1615726 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 437.50
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step= 0 ---- time= 0 ---- delta_t= 0.0058359 --*
| E(kin)+E(poten)= 2513.041 E(kin)= 313.589 temperature= 456.744 |
| E(poten)= 2199.4525950 grad= 15.4461083 ANGL= 39.6284767 |
| BOND= 2.4835636 CDIH= 53.2217475 HBDA= 2.3583578 |
| IMPR= 175.7202347 VDW= 0.0000000 eefxpot= -1882.4053839 |
| hbond= 21.5250307 noe= 1661.5997672 tDB= 2125.3208007 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step= 71 ---- time= 0.40312 ---- delta_t= 0.0056222 --*
| E(kin)+E(poten)= 2512.999 E(kin)= 312.323 temperature= 454.900 |
| E(poten)= 2200.6762675 grad= 15.4006317 ANGL= 36.9095992 |
| BOND= 1.8911177 CDIH= 42.2577360 HBDA= 2.3527899 |
| IMPR= 200.3271765 VDW= 0.0000000 eefxpot= -1916.6696613 |
| hbond= 7.0426354 noe= 1706.6590537 tDB= 2119.9058203 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 425.00
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step= 0 ---- time= 0 ---- delta_t= 0.0056222 --*
| E(kin)+E(poten)= 2568.888 E(kin)= 312.323 temperature= 454.900 |
| E(poten)= 2256.5648038 grad= 15.5211129 ANGL= 37.0314546 |
| BOND= 1.8911177 CDIH= 42.2577360 HBDA= 2.3527899 |
| IMPR= 201.9932896 VDW= 0.0000000 eefxpot= -1932.6105262 |
| hbond= 7.0426354 noe= 1723.3649681 tDB= 2173.2413387 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step= 70 ---- time= 0.40574 ---- delta_t= 0.0059331 --*
| E(kin)+E(poten)= 2538.198 E(kin)= 294.367 temperature= 428.748 |
| E(poten)= 2243.8311766 grad= 15.7181089 ANGL= 42.9743385 |
| BOND= 0.6068118 CDIH= 62.5455044 HBDA= 2.6500714 |
| IMPR= 184.3122536 VDW= 0.0000000 eefxpot= -1947.7863556 |
| hbond= 14.3658888 noe= 1723.5918109 tDB= 2160.5708528 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 412.50
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step= 0 ---- time= 0 ---- delta_t= 0.0059331 --*
| E(kin)+E(poten)= 2594.904 E(kin)= 294.367 temperature= 428.748 |
| E(poten)= 2300.5364401 grad= 15.8342501 ANGL= 43.1162174 |
| BOND= 0.6068118 CDIH= 62.5455044 HBDA= 2.6500714 |
| IMPR= 185.8452124 VDW= 0.0000000 eefxpot= -1963.9864513 |
| hbond= 14.3658888 noe= 1740.4639216 tDB= 2214.9292635 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step= 66 ---- time= 0.40386 ---- delta_t= 0.0065999 --*
| E(kin)+E(poten)= 2584.170 E(kin)= 285.495 temperature= 415.825 |
| E(poten)= 2298.6750552 grad= 15.8689047 ANGL= 43.9619012 |
| BOND= 0.1622647 CDIH= 43.6546477 HBDA= 3.2556448 |
| IMPR= 190.0351745 VDW= 0.0000000 eefxpot= -1950.6207501 |
| hbond= 17.7641425 noe= 1746.6713375 tDB= 2203.7906922 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 400.00
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step= 0 ---- time= 0 ---- delta_t= 0.0065999 --*
| E(kin)+E(poten)= 2642.216 E(kin)= 285.495 temperature= 415.825 |
| E(poten)= 2356.7211137 grad= 15.9918835 ANGL= 44.1070352 |
| BOND= 0.1622647 CDIH= 43.6546477 HBDA= 3.2556448 |
| IMPR= 191.6156902 VDW= 0.0000000 eefxpot= -1966.8439927 |
| hbond= 17.7641425 noe= 1763.7689929 tDB= 2259.2366881 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step= 70 ---- time= 0.40425 ---- delta_t= 0.0060628 --*
| E(kin)+E(poten)= 2587.368 E(kin)= 273.994 temperature= 399.074 |
| E(poten)= 2313.3739660 grad= 15.5194845 ANGL= 43.9125979 |
| BOND= 2.5157158 CDIH= 44.7852734 HBDA= 2.4028122 |
| IMPR= 192.2928199 VDW= 0.0000000 eefxpot= -1989.6378670 |
| hbond= 19.5214774 noe= 1755.6874938 tDB= 2241.8936424 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 387.50
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step= 0 ---- time= 0 ---- delta_t= 0.0060628 --*
| E(kin)+E(poten)= 2646.154 E(kin)= 273.994 temperature= 399.074 |
| E(poten)= 2372.1601806 grad= 15.6373198 ANGL= 44.0575769 |
| BOND= 2.5157158 CDIH= 44.7852734 HBDA= 2.4028122 |
| IMPR= 193.8921351 VDW= 0.0000000 eefxpot= -2006.1858482 |
| hbond= 19.5214774 noe= 1772.8729884 tDB= 2298.2980495 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step= 71 ---- time= 0.40051 ---- delta_t= 0.0055531 --*
| E(kin)+E(poten)= 2624.723 E(kin)= 273.275 temperature= 398.027 |
| E(poten)= 2351.4481149 grad= 15.0120837 ANGL= 40.0017724 |
| BOND= 1.1152692 CDIH= 41.1455527 HBDA= 2.7135210 |
| IMPR= 196.1208664 VDW= 0.0000000 eefxpot= -2000.4025453 |
| hbond= 21.5590159 noe= 1750.3408099 tDB= 2298.8538527 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 375.00
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step= 0 ---- time= 0 ---- delta_t= 0.0055531 --*
| E(kin)+E(poten)= 2684.820 E(kin)= 273.275 temperature= 398.027 |
| E(poten)= 2411.5455874 grad= 15.1322678 ANGL= 40.1338365 |
| BOND= 1.1152692 CDIH= 41.1455527 HBDA= 2.7135210 |
| IMPR= 197.7520311 VDW= 0.0000000 eefxpot= -2017.0401727 |
| hbond= 21.5590159 noe= 1767.4750502 tDB= 2356.6914837 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step= 72 ---- time= 0.40617 ---- delta_t= 0.0068079 --*
| E(kin)+E(poten)= 2672.746 E(kin)= 256.619 temperature= 373.768 |
| E(poten)= 2416.1264314 grad= 15.6154071 ANGL= 43.4439734 |
| BOND= 1.9773190 CDIH= 49.2764467 HBDA= 3.0219954 |
| IMPR= 185.1660724 VDW= 0.0000000 eefxpot= -2047.4477344 |
| hbond= 20.4316542 noe= 1808.4162386 tDB= 2351.8404661 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 362.50
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step= 0 ---- time= 0 ---- delta_t= 0.0068079 --*
| E(kin)+E(poten)= 2734.272 E(kin)= 256.619 temperature= 373.768 |
| E(poten)= 2477.6530752 grad= 15.7359243 ANGL= 43.5873966 |
| BOND= 1.9773190 CDIH= 49.2764467 HBDA= 3.0219954 |
| IMPR= 186.7061002 VDW= 0.0000000 eefxpot= -2064.4763745 |
| hbond= 20.4316542 noe= 1826.1184060 tDB= 2411.0101317 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step= 69 ---- time= 0.40586 ---- delta_t= 0.0060806 --*
| E(kin)+E(poten)= 2717.084 E(kin)= 247.134 temperature= 359.953 |
| E(poten)= 2469.9496694 grad= 16.0125900 ANGL= 50.4640505 |
| BOND= 0.7028231 CDIH= 38.1856836 HBDA= 3.4550779 |
| IMPR= 191.1180415 VDW= 0.0000000 eefxpot= -2025.6023413 |
| hbond= 16.9436898 noe= 1788.8054105 tDB= 2405.8772338 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 350.00
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step= 0 ---- time= 0 ---- delta_t= 0.0060806 --*
| E(kin)+E(poten)= 2780.035 E(kin)= 247.134 temperature= 359.953 |
| E(poten)= 2532.9005453 grad= 16.1359859 ANGL= 50.6306584 |
| BOND= 0.7028231 CDIH= 38.1856836 HBDA= 3.4550779 |
| IMPR= 192.7076066 VDW= 0.0000000 eefxpot= -2042.4496609 |
| hbond= 16.9436898 noe= 1806.3157380 tDB= 2466.4089289 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step= 72 ---- time= 0.40436 ---- delta_t= 0.0061585 --*
| E(kin)+E(poten)= 2750.153 E(kin)= 237.627 temperature= 346.105 |
| E(poten)= 2512.5266326 grad= 16.1143902 ANGL= 44.1297735 |
| BOND= 1.7065129 CDIH= 48.1098054 HBDA= 1.8044925 |
| IMPR= 198.6340406 VDW= 0.0000000 eefxpot= -2061.2249792 |
| hbond= 11.3784799 noe= 1801.1259398 tDB= 2466.8625671 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 337.50
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step= 0 ---- time= 0 ---- delta_t= 0.0061585 --*
| E(kin)+E(poten)= 2814.502 E(kin)= 237.627 temperature= 346.105 |
| E(poten)= 2576.8751142 grad= 16.2368679 ANGL= 44.2754652 |
| BOND= 1.7065129 CDIH= 48.1098054 HBDA= 1.8044925 |
| IMPR= 200.2860897 VDW= 0.0000000 eefxpot= -2078.3682890 |
| hbond= 11.3784799 noe= 1818.7568840 tDB= 2528.9256735 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step= 68 ---- time= 0.4044 ---- delta_t= 0.005568 --*
| E(kin)+E(poten)= 2788.406 E(kin)= 233.622 temperature= 340.271 |
| E(poten)= 2554.7846046 grad= 15.7902710 ANGL= 44.9088299 |
| BOND= 0.5657847 CDIH= 44.9260921 HBDA= 3.7426709 |
| IMPR= 175.9842472 VDW= 0.0000000 eefxpot= -2077.8693802 |
| hbond= 14.5890851 noe= 1832.6983262 tDB= 2515.2389487 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 325.00
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step= 0 ---- time= 0 ---- delta_t= 0.005568 --*
| E(kin)+E(poten)= 2853.960 E(kin)= 233.622 temperature= 340.271 |
| E(poten)= 2620.3383550 grad= 15.9146736 ANGL= 45.0570934 |
| BOND= 0.5657847 CDIH= 44.9260921 HBDA= 3.7426709 |
| IMPR= 177.4479230 VDW= 0.0000000 eefxpot= -2095.1511948 |
| hbond= 14.5890851 noe= 1850.6382135 tDB= 2578.5226871 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step= 74 ---- time= 0.40213 ---- delta_t= 0.0063912 --*
| E(kin)+E(poten)= 2826.980 E(kin)= 226.289 temperature= 329.591 |
| E(poten)= 2600.6918686 grad= 16.0521751 ANGL= 41.9197585 |
| BOND= 3.8898716 CDIH= 60.3933550 HBDA= 3.0677369 |
| IMPR= 176.4821747 VDW= 0.0000000 eefxpot= -2120.7067963 |
| hbond= 23.7400573 noe= 1848.7031919 tDB= 2563.2025190 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 312.50
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step= 0 ---- time= 0 ---- delta_t= 0.0063912 --*
| E(kin)+E(poten)= 2893.533 E(kin)= 226.289 temperature= 329.591 |
| E(poten)= 2667.2439615 grad= 16.1714188 ANGL= 42.0581566 |
| BOND= 3.8898716 CDIH= 60.3933550 HBDA= 3.0677369 |
| IMPR= 177.9499841 VDW= 0.0000000 eefxpot= -2138.3448002 |
| hbond= 23.7400573 noe= 1866.7994919 tDB= 2627.6901084 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step= 70 ---- time= 0.40245 ---- delta_t= 0.0053062 --*
| E(kin)+E(poten)= 2861.753 E(kin)= 219.922 temperature= 320.318 |
| E(poten)= 2641.8310207 grad= 15.9062934 ANGL= 37.3623457 |
| BOND= 0.3747914 CDIH= 39.7035924 HBDA= 3.5465696 |
| IMPR= 192.7422511 VDW= 0.0000000 eefxpot= -2126.2690871 |
| hbond= 16.6556481 noe= 1851.0238839 tDB= 2626.6910257 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 300.00
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step= 0 ---- time= 0 ---- delta_t= 0.0053062 --*
| E(kin)+E(poten)= 2930.001 E(kin)= 219.922 temperature= 320.318 |
| E(poten)= 2710.0790465 grad= 16.0350749 ANGL= 37.4856946 |
| BOND= 0.3747914 CDIH= 39.7035924 HBDA= 3.5465696 |
| IMPR= 194.3452954 VDW= 0.0000000 eefxpot= -2143.9533449 |
| hbond= 16.6556481 noe= 1869.1432653 tDB= 2692.7775346 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step= 69 ---- time= 0.40015 ---- delta_t= 0.0059444 --*
| E(kin)+E(poten)= 2919.596 E(kin)= 207.377 temperature= 302.047 |
| E(poten)= 2712.2188617 grad= 15.7904289 ANGL= 44.5386900 |
| BOND= 1.0102358 CDIH= 38.0271204 HBDA= 2.2221325 |
| IMPR= 182.9724606 VDW= 0.0000000 eefxpot= -2153.0067487 |
| hbond= 13.2063528 noe= 1898.7820863 tDB= 2684.4665319 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 287.50
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step= 0 ---- time= 0 ---- delta_t= 0.0059444 --*
| E(kin)+E(poten)= 2989.483 E(kin)= 207.377 temperature= 302.047 |
| E(poten)= 2782.1053412 grad= 15.9153331 ANGL= 44.6857310 |
| BOND= 1.0102358 CDIH= 38.0271204 HBDA= 2.2221325 |
| IMPR= 184.4942548 VDW= 0.0000000 eefxpot= -2170.9134501 |
| hbond= 13.2063528 noe= 1917.3683664 tDB= 2752.0045976 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step= 76 ---- time= 0.40153 ---- delta_t= 0.0059363 --*
| E(kin)+E(poten)= 2968.484 E(kin)= 197.894 temperature= 288.233 |
| E(poten)= 2770.5909211 grad= 16.2113715 ANGL= 41.1815966 |
| BOND= 1.5241838 CDIH= 47.1961081 HBDA= 2.7069645 |
| IMPR= 190.7901535 VDW= 0.0000000 eefxpot= -2180.1741183 |
| hbond= 15.0275171 noe= 1908.4758581 tDB= 2743.8626578 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 275.00
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step= 0 ---- time= 0 ---- delta_t= 0.0059363 --*
| E(kin)+E(poten)= 3039.792 E(kin)= 197.894 temperature= 288.233 |
| E(poten)= 2841.8979908 grad= 16.3423719 ANGL= 41.3175571 |
| BOND= 1.5241838 CDIH= 47.1961081 HBDA= 2.7069645 |
| IMPR= 192.3769792 VDW= 0.0000000 eefxpot= -2198.3069007 |
| hbond= 15.0275171 noe= 1927.1578081 tDB= 2812.8977736 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step= 73 ---- time= 0.40042 ---- delta_t= 0.0055052 --*
| E(kin)+E(poten)= 3023.810 E(kin)= 178.065 temperature= 259.353 |
| E(poten)= 2845.7453012 grad= 16.7685600 ANGL= 48.4488948 |
| BOND= 1.0220396 CDIH= 49.0642729 HBDA= 3.8818395 |
| IMPR= 192.3975665 VDW= 0.0000000 eefxpot= -2165.6900056 |
| hbond= 17.9817629 noe= 1883.4811106 tDB= 2815.1578200 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 262.50
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step= 0 ---- time= 0 ---- delta_t= 0.0055052 --*
| E(kin)+E(poten)= 3096.821 E(kin)= 178.065 temperature= 259.353 |
| E(poten)= 2918.7560888 grad= 16.8987300 ANGL= 48.6088445 |
| BOND= 1.0220396 CDIH= 49.0642729 HBDA= 3.8818395 |
| IMPR= 193.9977542 VDW= 0.0000000 eefxpot= -2183.7022429 |
| hbond= 17.9817629 noe= 1901.9181686 tDB= 2885.9836494 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step= 74 ---- time= 0.40132 ---- delta_t= 0.0061324 --*
| E(kin)+E(poten)= 3074.150 E(kin)= 181.050 temperature= 263.700 |
| E(poten)= 2893.1002381 grad= 16.2988469 ANGL= 40.4112599 |
| BOND= 0.5146558 CDIH= 44.0641612 HBDA= 3.5450189 |
| IMPR= 197.9767616 VDW= 0.0000000 eefxpot= -2209.0108049 |
| hbond= 14.4240267 noe= 1918.2623932 tDB= 2882.9127657 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 250.00
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step= 0 ---- time= 0 ---- delta_t= 0.0061324 --*
| E(kin)+E(poten)= 3148.867 E(kin)= 181.050 temperature= 263.700 |
| E(poten)= 2967.8172186 grad= 16.4310220 ANGL= 40.5446739 |
| BOND= 0.5146558 CDIH= 44.0641612 HBDA= 3.5450189 |
| IMPR= 199.6233488 VDW= 0.0000000 eefxpot= -2227.3833093 |
| hbond= 14.4240267 noe= 1937.0394756 tDB= 2955.4451671 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step= 75 ---- time= 0.40415 ---- delta_t= 0.0054903 --*
| E(kin)+E(poten)= 3140.245 E(kin)= 177.033 temperature= 257.850 |
| E(poten)= 2963.2114154 grad= 16.3435381 ANGL= 38.9044328 |
| BOND= 0.6558645 CDIH= 42.4845963 HBDA= 4.9526574 |
| IMPR= 189.4660750 VDW= 0.0000000 eefxpot= -2228.0357754 |
| hbond= 19.4345837 noe= 1950.3127490 tDB= 2945.0362321 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 237.50
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step= 0 ---- time= 0 ---- delta_t= 0.0054903 --*
| E(kin)+E(poten)= 3216.606 E(kin)= 177.033 temperature= 257.850 |
| E(poten)= 3039.5729674 grad= 16.4772149 ANGL= 39.0328748 |
| BOND= 0.6558645 CDIH= 42.4845963 HBDA= 4.9526574 |
| IMPR= 191.0418779 VDW= 0.0000000 eefxpot= -2246.5665090 |
| hbond= 19.4345837 noe= 1969.4044262 tDB= 3019.1325956 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step= 75 ---- time= 0.40493 ---- delta_t= 0.0058923 --*
| E(kin)+E(poten)= 3182.616 E(kin)= 157.062 temperature= 228.761 |
| E(poten)= 3025.5547835 grad= 16.7303771 ANGL= 44.6995650 |
| BOND= 0.9426259 CDIH= 53.1551603 HBDA= 2.7653767 |
| IMPR= 194.3254466 VDW= 0.0000000 eefxpot= -2256.9562037 |
| hbond= 24.7262770 noe= 1943.6828673 tDB= 3018.2136682 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 225.00
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step= 0 ---- time= 0 ---- delta_t= 0.0058923 --*
| E(kin)+E(poten)= 3260.571 E(kin)= 157.062 temperature= 228.761 |
| E(poten)= 3103.5095416 grad= 16.8615912 ANGL= 44.8471407 |
| BOND= 0.9426259 CDIH= 53.1551603 HBDA= 2.7653767 |
| IMPR= 195.9416670 VDW= 0.0000000 eefxpot= -2275.7274896 |
| hbond= 24.7262770 noe= 1962.7086956 tDB= 3094.1500880 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step= 70 ---- time= 0.40381 ---- delta_t= 0.0060304 --*
| E(kin)+E(poten)= 3244.503 E(kin)= 156.770 temperature= 228.336 |
| E(poten)= 3087.7336233 grad= 16.5082007 ANGL= 38.3310707 |
| BOND= 2.1107210 CDIH= 54.4698998 HBDA= 2.6546238 |
| IMPR= 185.3580081 VDW= 0.0000000 eefxpot= -2263.5277526 |
| hbond= 16.6735558 noe= 1974.6546759 tDB= 3077.0088205 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 212.50
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step= 0 ---- time= 0 ---- delta_t= 0.0060304 --*
| E(kin)+E(poten)= 3324.089 E(kin)= 156.770 temperature= 228.336 |
| E(poten)= 3167.3197501 grad= 16.6397455 ANGL= 38.4576166 |
| BOND= 2.1107210 CDIH= 54.4698998 HBDA= 2.6546238 |
| IMPR= 186.8996480 VDW= 0.0000000 eefxpot= -2282.3537246 |
| hbond= 16.6735558 noe= 1993.9847669 tDB= 3154.4226426 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step= 75 ---- time= 0.40105 ---- delta_t= 0.0054914 --*
| E(kin)+E(poten)= 3302.542 E(kin)= 147.718 temperature= 215.152 |
| E(poten)= 3154.8242172 grad= 16.0250525 ANGL= 38.4980654 |
| BOND= 0.3528640 CDIH= 46.4388201 HBDA= 4.9221382 |
| IMPR= 177.4684987 VDW= 0.0000000 eefxpot= -2281.9273101 |
| hbond= 17.5221780 noe= 1994.4671228 tDB= 3157.0818399 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 200.00
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step= 0 ---- time= 0 ---- delta_t= 0.0054914 --*
| E(kin)+E(poten)= 3384.121 E(kin)= 147.718 temperature= 215.152 |
| E(poten)= 3236.4032918 grad= 16.1562901 ANGL= 38.6251650 |
| BOND= 0.3528640 CDIH= 46.4388201 HBDA= 4.9221382 |
| IMPR= 178.9445031 VDW= 0.0000000 eefxpot= -2300.9060846 |
| hbond= 17.5221780 noe= 2013.9903978 tDB= 3236.5133100 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step= 73 ---- time= 0.40584 ---- delta_t= 0.0060017 --*
| E(kin)+E(poten)= 3367.660 E(kin)= 136.709 temperature= 199.118 |
| E(poten)= 3230.9510019 grad= 16.8249463 ANGL= 44.0437819 |
| BOND= 1.1030387 CDIH= 45.3152263 HBDA= 2.9976837 |
| IMPR= 186.6657735 VDW= 0.0000000 eefxpot= -2331.4384205 |
| hbond= 17.3218679 noe= 2026.8587512 tDB= 3238.0832993 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 187.50
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step= 0 ---- time= 0 ---- delta_t= 0.0060017 --*
| E(kin)+E(poten)= 3451.274 E(kin)= 136.709 temperature= 199.118 |
| E(poten)= 3314.5650390 grad= 16.9590321 ANGL= 44.1891916 |
| BOND= 1.1030387 CDIH= 45.3152263 HBDA= 2.9976837 |
| IMPR= 188.2182944 VDW= 0.0000000 eefxpot= -2350.8292645 |
| hbond= 17.3218679 noe= 2046.6988053 tDB= 3319.5501955 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step= 70 ---- time= 0.40182 ---- delta_t= 0.0053713 --*
| E(kin)+E(poten)= 3428.268 E(kin)= 133.682 temperature= 194.708 |
| E(poten)= 3294.5859141 grad= 16.6093153 ANGL= 35.6689597 |
| BOND= 0.3695461 CDIH= 53.6050152 HBDA= 2.4944963 |
| IMPR= 185.8592365 VDW= 0.0000000 eefxpot= -2343.7113733 |
| hbond= 22.3612519 noe= 2021.1875773 tDB= 3316.7512044 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 175.00
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step= 0 ---- time= 0 ---- delta_t= 0.0053713 --*
| E(kin)+E(poten)= 3513.672 E(kin)= 133.682 temperature= 194.708 |
| E(poten)= 3379.9904191 grad= 16.7464221 ANGL= 35.7867199 |
| BOND= 0.3695461 CDIH= 53.6050152 HBDA= 2.4944963 |
| IMPR= 187.4050491 VDW= 0.0000000 eefxpot= -2363.2042910 |
| hbond= 22.3612519 noe= 2040.9730342 tDB= 3400.1995975 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step= 73 ---- time= 0.40042 ---- delta_t= 0.0062418 --*
| E(kin)+E(poten)= 3487.375 E(kin)= 122.098 temperature= 177.836 |
| E(poten)= 3365.2775936 grad= 17.0031843 ANGL= 41.4975533 |
| BOND= 0.7072436 CDIH= 46.7181611 HBDA= 3.0984406 |
| IMPR= 187.6823659 VDW= 0.0000000 eefxpot= -2363.0666945 |
| hbond= 18.3348864 noe= 2047.3321666 tDB= 3382.9734706 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 162.50
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step= 0 ---- time= 0 ---- delta_t= 0.0062418 --*
| E(kin)+E(poten)= 3574.573 E(kin)= 122.098 temperature= 177.836 |
| E(poten)= 3452.4753970 grad= 17.1401660 ANGL= 41.6345546 |
| BOND= 0.7072436 CDIH= 46.7181611 HBDA= 3.0984406 |
| IMPR= 189.2433391 VDW= 0.0000000 eefxpot= -2382.7205586 |
| hbond= 18.3348864 noe= 2067.3725708 tDB= 3468.0867594 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step= 70 ---- time= 0.40172 ---- delta_t= 0.0062697 --*
| E(kin)+E(poten)= 3557.976 E(kin)= 109.892 temperature= 160.058 |
| E(poten)= 3448.0835709 grad= 16.7946541 ANGL= 40.5636310 |
| BOND= 1.4443233 CDIH= 48.4290180 HBDA= 3.7279964 |
| IMPR= 190.7755110 VDW= 0.0000000 eefxpot= -2378.2702508 |
| hbond= 21.4228743 noe= 2059.8155320 tDB= 3460.1749357 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 150.00
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step= 0 ---- time= 0 ---- delta_t= 0.0062697 --*
| E(kin)+E(poten)= 3647.134 E(kin)= 109.892 temperature= 160.058 |
| E(poten)= 3537.2418286 grad= 16.9331395 ANGL= 40.6975499 |
| BOND= 1.4443233 CDIH= 48.4290180 HBDA= 3.7279964 |
| IMPR= 192.3622041 VDW= 0.0000000 eefxpot= -2398.0504877 |
| hbond= 21.4228743 noe= 2079.9790965 tDB= 3547.2292539 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step= 70 ---- time= 0.40379 ---- delta_t= 0.0058678 --*
| E(kin)+E(poten)= 3615.797 E(kin)= 104.893 temperature= 152.778 |
| E(poten)= 3510.9040202 grad= 16.8149015 ANGL= 39.3703982 |
| BOND= 0.2744808 CDIH= 53.2729351 HBDA= 2.4252460 |
| IMPR= 181.3211281 VDW= 0.0000000 eefxpot= -2409.2134504 |
| hbond= 18.5246398 noe= 2074.7067148 tDB= 3550.2219279 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 137.50
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step= 0 ---- time= 0 ---- delta_t= 0.0058678 --*
| E(kin)+E(poten)= 3707.028 E(kin)= 104.893 temperature= 152.778 |
| E(poten)= 3602.1346180 grad= 16.9516654 ANGL= 39.5003773 |
| BOND= 0.2744808 CDIH= 53.2729351 HBDA= 2.4252460 |
| IMPR= 182.8291785 VDW= 0.0000000 eefxpot= -2429.2509136 |
| hbond= 18.5246398 noe= 2095.0150861 tDB= 3639.5435881 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step= 70 ---- time= 0.40457 ---- delta_t= 0.0058437 --*
| E(kin)+E(poten)= 3694.573 E(kin)= 95.602 temperature= 139.245 |
| E(poten)= 3598.9703710 grad= 16.9206082 ANGL= 38.0580886 |
| BOND= 1.0421996 CDIH= 57.1343879 HBDA= 3.4326362 |
| IMPR= 182.6504560 VDW= 0.0000000 eefxpot= -2420.9768791 |
| hbond= 18.4853012 noe= 2097.7593310 tDB= 3621.3848496 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 125.00
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step= 0 ---- time= 0 ---- delta_t= 0.0058437 --*
| E(kin)+E(poten)= 3787.728 E(kin)= 95.602 temperature= 139.245 |
| E(poten)= 3692.1255260 grad= 17.0609177 ANGL= 38.1837334 |
| BOND= 1.0421996 CDIH= 57.1343879 HBDA= 3.4326362 |
| IMPR= 184.1695872 VDW= 0.0000000 eefxpot= -2441.1125070 |
| hbond= 18.4853012 noe= 2118.2942951 tDB= 3712.4958922 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step= 70 ---- time= 0.40264 ---- delta_t= 0.006125 --*
| E(kin)+E(poten)= 3772.136 E(kin)= 82.774 temperature= 120.561 |
| E(poten)= 3689.3618250 grad= 16.9773099 ANGL= 42.1810704 |
| BOND= 0.1967387 CDIH= 42.5333269 HBDA= 3.2436098 |
| IMPR= 187.9939866 VDW= 0.0000000 eefxpot= -2433.5638665 |
| hbond= 18.4781916 noe= 2113.9370193 tDB= 3714.3617482 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 112.50
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step= 0 ---- time= 0 ---- delta_t= 0.006125 --*
| E(kin)+E(poten)= 3867.744 E(kin)= 82.774 temperature= 120.561 |
| E(poten)= 3784.9695622 grad= 17.1195120 ANGL= 42.3203319 |
| BOND= 0.1967387 CDIH= 42.5333269 HBDA= 3.2436098 |
| IMPR= 189.5575395 VDW= 0.0000000 eefxpot= -2453.8039068 |
| hbond= 18.4781916 noe= 2134.6300851 tDB= 3807.8136455 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step= 70 ---- time= 0.40546 ---- delta_t= 0.005644 --*
| E(kin)+E(poten)= 3848.149 E(kin)= 77.610 temperature= 113.040 |
| E(poten)= 3770.5386327 grad= 17.2558829 ANGL= 38.2067864 |
| BOND= 1.2964652 CDIH= 47.7882678 HBDA= 3.1766295 |
| IMPR= 191.9659705 VDW= 0.0000000 eefxpot= -2448.5255852 |
| hbond= 16.4672088 noe= 2122.2526471 tDB= 3797.9102426 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 100.00
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step= 0 ---- time= 0 ---- delta_t= 0.005644 --*
| E(kin)+E(poten)= 3945.833 E(kin)= 77.610 temperature= 113.040 |
| E(poten)= 3868.2226789 grad= 17.3985913 ANGL= 38.3329222 |
| BOND= 1.2964652 CDIH= 47.7882678 HBDA= 3.1766295 |
| IMPR= 193.5625712 VDW= 0.0000000 eefxpot= -2468.8902232 |
| hbond= 16.4672088 noe= 2143.0264207 tDB= 3893.4624168 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step= 73 ---- time= 0.40417 ---- delta_t= 0.0061565 --*
| E(kin)+E(poten)= 3925.823 E(kin)= 68.043 temperature= 99.105 |
| E(poten)= 3857.7797524 grad= 17.8136124 ANGL= 40.2280602 |
| BOND= 0.5055509 CDIH= 50.1379190 HBDA= 3.5212625 |
| IMPR= 207.2252222 VDW= 0.0000000 eefxpot= -2476.3507606 |
| hbond= 19.9704532 noe= 2125.0391754 tDB= 3887.5028695 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 87.50
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step= 0 ---- time= 0 ---- delta_t= 0.0061565 --*
| E(kin)+E(poten)= 4025.692 E(kin)= 68.043 temperature= 99.105 |
| E(poten)= 3957.6489516 grad= 17.9606036 ANGL= 40.3608711 |
| BOND= 0.5055509 CDIH= 50.1379190 HBDA= 3.5212625 |
| IMPR= 208.9487187 VDW= 0.0000000 eefxpot= -2496.9466214 |
| hbond= 19.9704532 noe= 2145.8413516 tDB= 3985.3094459 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step= 71 ---- time= 0.40229 ---- delta_t= 0.0057666 --*
| E(kin)+E(poten)= 4004.862 E(kin)= 59.444 temperature= 86.580 |
| E(poten)= 3945.4179767 grad= 17.5650721 ANGL= 38.6865615 |
| BOND= 1.3076601 CDIH= 53.6662316 HBDA= 4.4403321 |
| IMPR= 203.8795445 VDW= 0.0000000 eefxpot= -2513.6440043 |
| hbond= 20.2327077 noe= 2156.3516469 tDB= 3980.4972965 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 75.00
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step= 0 ---- time= 0 ---- delta_t= 0.0057666 --*
| E(kin)+E(poten)= 4107.034 E(kin)= 59.444 temperature= 86.580 |
| E(poten)= 4047.5900525 grad= 17.7119218 ANGL= 38.8142837 |
| BOND= 1.3076601 CDIH= 53.6662316 HBDA= 4.4403321 |
| IMPR= 205.5752321 VDW= 0.0000000 eefxpot= -2534.5502454 |
| hbond= 20.2327077 noe= 2177.4594699 tDB= 4080.6443806 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step= 73 ---- time= 0.40388 ---- delta_t= 0.0059154 --*
| E(kin)+E(poten)= 4084.617 E(kin)= 53.104 temperature= 77.346 |
| E(poten)= 4031.5123963 grad= 17.5354035 ANGL= 37.5882270 |
| BOND= 0.6171179 CDIH= 50.4531582 HBDA= 3.5545659 |
| IMPR= 200.6790385 VDW= 0.0000000 eefxpot= -2505.1215572 |
| hbond= 20.5525592 noe= 2151.3990877 tDB= 4071.7901992 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 62.50
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step= 0 ---- time= 0 ---- delta_t= 0.0059154 --*
| E(kin)+E(poten)= 4189.078 E(kin)= 53.104 temperature= 77.346 |
| E(poten)= 4135.9736346 grad= 17.6842826 ANGL= 37.7123223 |
| BOND= 0.6171179 CDIH= 50.4531582 HBDA= 3.5545659 |
| IMPR= 202.3480930 VDW= 0.0000000 eefxpot= -2525.9567401 |
| hbond= 20.5525592 noe= 2172.4585888 tDB= 4174.2339694 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step= 72 ---- time= 0.40361 ---- delta_t= 0.0060394 --*
| E(kin)+E(poten)= 4168.585 E(kin)= 43.275 temperature= 63.031 |
| E(poten)= 4125.3098116 grad= 17.9508749 ANGL= 39.7028474 |
| BOND= 0.3647412 CDIH= 56.3139165 HBDA= 3.3915586 |
| IMPR= 212.2898140 VDW= 0.0000000 eefxpot= -2542.1515348 |
| hbond= 25.7732400 noe= 2163.9774459 tDB= 4165.6477828 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 50.00
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step= 0 ---- time= 0 ---- delta_t= 0.0060394 --*
| E(kin)+E(poten)= 4275.326 E(kin)= 43.275 temperature= 63.031 |
| E(poten)= 4232.0508690 grad= 18.1009516 ANGL= 39.8339257 |
| BOND= 0.3647412 CDIH= 56.3139165 HBDA= 3.3915586 |
| IMPR= 214.0554534 VDW= 0.0000000 eefxpot= -2563.2949088 |
| hbond= 25.7732400 noe= 2185.1604645 tDB= 4270.4524779 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step= 71 ---- time= 0.4035 ---- delta_t= 0.005731 --*
| E(kin)+E(poten)= 4255.035 E(kin)= 34.695 temperature= 50.533 |
| E(poten)= 4220.3401098 grad= 18.0114121 ANGL= 38.4655385 |
| BOND= 0.6574116 CDIH= 58.8096353 HBDA= 3.9117195 |
| IMPR= 210.5857337 VDW= 0.0000000 eefxpot= -2560.0498592 |
| hbond= 25.3473060 noe= 2184.1706486 tDB= 4258.4419759 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 37.50
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step= 0 ---- time= 0 ---- delta_t= 0.005731 --*
| E(kin)+E(poten)= 4364.140 E(kin)= 34.695 temperature= 50.533 |
| E(poten)= 4329.4455608 grad= 18.1628509 ANGL= 38.5925283 |
| BOND= 0.6574116 CDIH= 58.8096353 HBDA= 3.9117195 |
| IMPR= 212.3371837 VDW= 0.0000000 eefxpot= -2581.3418958 |
| hbond= 25.3473060 noe= 2205.5504536 tDB= 4365.5812188 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step= 71 ---- time= 0.40601 ---- delta_t= 0.0059126 --*
| E(kin)+E(poten)= 4347.093 E(kin)= 26.057 temperature= 37.952 |
| E(poten)= 4321.0367878 grad= 17.8826110 ANGL= 38.0840598 |
| BOND= 0.4332514 CDIH= 59.1972757 HBDA= 3.7934258 |
| IMPR= 202.0826313 VDW= 0.0000000 eefxpot= -2578.8575933 |
| hbond= 25.0299447 noe= 2210.5514013 tDB= 4360.7223911 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 25.00
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step= 0 ---- time= 0 ---- delta_t= 0.0059126 --*
| E(kin)+E(poten)= 4458.804 E(kin)= 26.057 temperature= 37.952 |
| E(poten)= 4432.7469256 grad= 18.0337308 ANGL= 38.2097929 |
| BOND= 0.4332514 CDIH= 59.1972757 HBDA= 3.7934258 |
| IMPR= 203.7633735 VDW= 0.0000000 eefxpot= -2600.3062192 |
| hbond= 25.0299447 noe= 2232.1902536 tDB= 4470.4358272 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step= 74 ---- time= 0.40257 ---- delta_t= 0.005819 --*
| E(kin)+E(poten)= 4442.617 E(kin)= 17.700 temperature= 25.781 |
| E(poten)= 4424.9167687 grad= 18.1938481 ANGL= 37.3540432 |
| BOND= 0.7338251 CDIH= 58.3519293 HBDA= 3.3888404 |
| IMPR= 206.4986884 VDW= 0.0000000 eefxpot= -2602.9418380 |
| hbond= 25.2023632 noe= 2230.0819907 tDB= 4466.2469265 |
*------------------------------------------------------------------------------*
ponderosax.py(297): protocol.initMinimize(dyn,printInterval=400)
ponderosax.py(298): dyn.run()
*-- POWELL ------ step= 0 --- stepsize= 0.00582 --- energy evals= 2 -*
| E(poten)= 4424.9167687 grad= 18.1938481 ANGL= 37.3540432 |
| BOND= 0.7338251 CDIH= 58.3519293 HBDA= 3.3888404 |
| IMPR= 206.4986884 VDW= 0.0000000 eefxpot= -2602.9418380 |
| hbond= 25.2023632 noe= 2230.0819907 tDB= 4466.2469265 |
*------------------------------------------------------------------------------*
*-- POWELL ------ step= 400 --- stepsize= 0.00582 --- energy evals= 808 -*
| E(poten)= 4406.1689028 grad= 18.1083763 ANGL= 36.9366938 |
| BOND= 0.4110743 CDIH= 55.4539622 HBDA= 3.5791095 |
| IMPR= 207.8413371 VDW= 0.0000000 eefxpot= -2605.1160160 |
| hbond= 24.4991974 noe= 2223.5180708 tDB= 4459.0454738 |
*------------------------------------------------------------------------------*
*-- POWELL ------ step= 500 --- stepsize= 0.00582 --- energy evals= 200 -*
| E(poten)= 4405.3463205 grad= 18.0862623 ANGL= 36.9867818 |
| BOND= 0.3664369 CDIH= 55.1215036 HBDA= 3.5848902 |
| IMPR= 207.2576537 VDW= 0.0000000 eefxpot= -2602.5404344 |
| hbond= 24.3239005 noe= 2221.4560797 tDB= 4458.7895085 |
*------------------------------------------------------------------------------*
ponderosax.py(301): protocol.initMinimize(minc,potList=potList,dEPred=10)
ponderosax.py(302): minc.run()
*-- POWELL ------ step= 0 --- stepsize= 0.01000 --- energy evals= 2 -*
| E(poten)= 4405.3463205 grad= 18.0862623 ANGL= 36.9867818 |
| BOND= 0.3664369 CDIH= 55.1215036 HBDA= 3.5848902 |
| IMPR= 207.2576537 VDW= 0.0000000 eefxpot= -2602.5404344 |
| hbond= 24.3239005 noe= 2221.4560797 tDB= 4458.7895085 |
*------------------------------------------------------------------------------*
*-- POWELL ------ step= 10 --- stepsize= 0.01000 --- energy evals= 21 -*
| E(poten)= 3996.9633634 grad= 5.7175669 ANGL= 176.6822132 |
| BOND= 86.9981841 CDIH= 33.2657948 HBDA= 2.4395230 |
| IMPR= 77.7139663 VDW= 0.0000000 eefxpot= -2804.8407274 |
| hbond= 12.5292480 noe= 1976.7809037 tDB= 4435.3942578 |
*------------------------------------------------------------------------------*
*-- POWELL ------ step= 20 --- stepsize= 0.01000 --- energy evals= 20 -*
| E(poten)= 3897.4667827 grad= 4.0302225 ANGL= 212.7807635 |
| BOND= 81.4386230 CDIH= 28.8819698 HBDA= 2.5508272 |
| IMPR= 62.4463948 VDW= 0.0000000 eefxpot= -2824.1998905 |
| hbond= 9.3010198 noe= 1897.1219566 tDB= 4427.1451185 |
*------------------------------------------------------------------------------*
*-- POWELL ------ step= 30 --- stepsize= 0.01000 --- energy evals= 20 -*
| E(poten)= 3856.2989524 grad= 2.3899420 ANGL= 226.8824644 |
| BOND= 85.6282298 CDIH= 27.0586592 HBDA= 2.2998041 |
| IMPR= 62.3668323 VDW= 0.0000000 eefxpot= -2842.6443737 |
| hbond= 7.6278880 noe= 1865.3253093 tDB= 4421.7541391 |
*------------------------------------------------------------------------------*
*-- POWELL ------ step= 40 --- stepsize= 0.01000 --- energy evals= 20 -*
| E(poten)= 3831.7868065 grad= 2.0338425 ANGL= 237.5400284 |
| BOND= 81.7074573 CDIH= 26.7331281 HBDA= 2.1591257 |
| IMPR= 61.1919864 VDW= 0.0000000 eefxpot= -2855.6146025 |
| hbond= 7.2768117 noe= 1853.6923482 tDB= 4417.1005231 |
*------------------------------------------------------------------------------*
*-- POWELL ------ step= 50 --- stepsize= 0.01000 --- energy evals= 20 -*
| E(poten)= 3815.8778571 grad= 1.6591803 ANGL= 246.3053698 |
| BOND= 86.2510366 CDIH= 26.6679196 HBDA= 2.0463653 |
| IMPR= 59.5366426 VDW= 0.0000000 eefxpot= -2857.7742010 |
| hbond= 7.1840883 noe= 1830.7523700 tDB= 4414.9082659 |
*------------------------------------------------------------------------------*
*-- POWELL ------ step= 60 --- stepsize= 0.01000 --- energy evals= 20 -*
| E(poten)= 3805.2463764 grad= 1.4521204 ANGL= 255.0781827 |
| BOND= 87.1214368 CDIH= 26.4204247 HBDA= 2.0038766 |
| IMPR= 58.1998099 VDW= 0.0000000 eefxpot= -2859.6127474 |
| hbond= 7.1804407 noe= 1814.6647607 tDB= 4414.1901916 |
*------------------------------------------------------------------------------*
*-- POWELL ------ step= 70 --- stepsize= 0.01000 --- energy evals= 20 -*
| E(poten)= 3796.9608861 grad= 1.2901409 ANGL= 263.2135561 |
| BOND= 84.9943979 CDIH= 26.2292158 HBDA= 2.0099300 |
| IMPR= 58.4509372 VDW= 0.0000000 eefxpot= -2858.2094357 |
| hbond= 7.1418391 noe= 1799.2036803 tDB= 4413.9267654 |
*------------------------------------------------------------------------------*
*-- POWELL ------ step= 80 --- stepsize= 0.01000 --- energy evals= 20 -*
| E(poten)= 3789.9218082 grad= 1.0591321 ANGL= 268.8451282 |
| BOND= 85.1929371 CDIH= 26.4331701 HBDA= 1.8775684 |
| IMPR= 58.4897828 VDW= 0.0000000 eefxpot= -2857.8633708 |
| hbond= 7.0840899 noe= 1786.5287830 tDB= 4413.3337194 |
*------------------------------------------------------------------------------*
*-- POWELL ------ step= 90 --- stepsize= 0.01000 --- energy evals= 20 -*
| E(poten)= 3783.7394808 grad= 1.4090000 ANGL= 272.6780816 |
| BOND= 86.3379750 CDIH= 25.9516369 HBDA= 1.8186569 |
| IMPR= 57.7819221 VDW= 0.0000000 eefxpot= -2855.9572550 |
| hbond= 7.0522379 noe= 1775.9903808 tDB= 4412.0858446 |
*------------------------------------------------------------------------------*
*-- POWELL ------ step= 100 --- stepsize= 0.01000 --- energy evals= 20 -*
| E(poten)= 3778.0020742 grad= 0.9883907 ANGL= 275.4146722 |
| BOND= 86.3212056 CDIH= 24.9194811 HBDA= 1.7825595 |
| IMPR= 56.6020640 VDW= 0.0000000 eefxpot= -2855.6819355 |
| hbond= 6.8918221 noe= 1771.3978410 tDB= 4410.3543640 |
*------------------------------------------------------------------------------*
*-- POWELL ------ step= 110 --- stepsize= 0.01000 --- energy evals= 20 -*
| E(poten)= 3773.4587868 grad= 1.0045034 ANGL= 277.0579504 |
| BOND= 84.9948110 CDIH= 23.9228772 HBDA= 1.8791705 |
| IMPR= 57.1169841 VDW= 0.0000000 eefxpot= -2857.5674599 |
| hbond= 7.1375295 noe= 1770.4679892 tDB= 4408.4489347 |
*------------------------------------------------------------------------------*
*-- POWELL ------ step= 120 --- stepsize= 0.01000 --- energy evals= 20 -*
| E(poten)= 3769.6262139 grad= 1.0090633 ANGL= 277.9762636 |
| BOND= 86.5520794 CDIH= 23.6980809 HBDA= 1.8350643 |
| IMPR= 57.0786582 VDW= 0.0000000 eefxpot= -2860.9025171 |
| hbond= 7.0208715 noe= 1769.7737277 tDB= 4406.5939854 |
*------------------------------------------------------------------------------*
*-- POWELL ------ step= 130 --- stepsize= 0.01000 --- energy evals= 20 -*
| E(poten)= 3766.1119773 grad= 0.9092741 ANGL= 283.4326596 |
| BOND= 86.2242282 CDIH= 23.1789049 HBDA= 1.7468375 |
| IMPR= 56.3659584 VDW= 0.0000000 eefxpot= -2864.5081788 |
| hbond= 6.7621213 noe= 1767.7743587 tDB= 4405.1350874 |
*------------------------------------------------------------------------------*
*-- POWELL ------ step= 140 --- stepsize= 0.01000 --- energy evals= 20 -*
| E(poten)= 3763.2681074 grad= 0.8462267 ANGL= 286.5322616 |
| BOND= 85.8195170 CDIH= 22.8431718 HBDA= 1.6998132 |
| IMPR= 56.3844904 VDW= 0.0000000 eefxpot= -2867.8385857 |
| hbond= 6.6132940 noe= 1767.2106890 tDB= 4404.0034562 |
*------------------------------------------------------------------------------*
*-- POWELL ------ step= 150 --- stepsize= 0.01000 --- energy evals= 20 -*
| E(poten)= 3760.7121276 grad= 0.7049200 ANGL= 286.5358778 |
| BOND= 86.8859998 CDIH= 22.7804773 HBDA= 1.6680124 |
| IMPR= 56.5199302 VDW= 0.0000000 eefxpot= -2870.1118611 |
| hbond= 6.6229868 noe= 1767.6682072 tDB= 4402.1424972 |
*------------------------------------------------------------------------------*
*-- POWELL ------ step= 160 --- stepsize= 0.01000 --- energy evals= 20 -*
| E(poten)= 3758.4665177 grad= 0.7144823 ANGL= 289.9791520 |
| BOND= 85.9571507 CDIH= 22.2324394 HBDA= 1.6486500 |
| IMPR= 56.5600510 VDW= 0.0000000 eefxpot= -2874.5121216 |
| hbond= 6.4083258 noe= 1769.3141518 tDB= 4400.8787187 |
*------------------------------------------------------------------------------*
*-- POWELL ------ step= 170 --- stepsize= 0.01000 --- energy evals= 20 -*
| E(poten)= 3756.2686280 grad= 0.7252611 ANGL= 292.6008061 |
| BOND= 86.0084567 CDIH= 21.4595594 HBDA= 1.6179852 |
| IMPR= 55.5459695 VDW= 0.0000000 eefxpot= -2877.7359388 |
| hbond= 6.6377090 noe= 1770.4564480 tDB= 4399.6776330 |
*------------------------------------------------------------------------------*
*-- POWELL ------ step= 180 --- stepsize= 0.01000 --- energy evals= 20 -*
| E(poten)= 3754.4582403 grad= 0.6097391 ANGL= 292.4926692 |
| BOND= 86.7676561 CDIH= 21.0362936 HBDA= 1.5882166 |
| IMPR= 55.5822639 VDW= 0.0000000 eefxpot= -2879.1142961 |
| hbond= 6.6372454 noe= 1770.5586395 tDB= 4398.9095520 |
*------------------------------------------------------------------------------*
*-- POWELL ------ step= 190 --- stepsize= 0.01000 --- energy evals= 20 -*
| E(poten)= 3752.5692529 grad= 0.7592166 ANGL= 294.1328898 |
| BOND= 86.1262632 CDIH= 20.8684400 HBDA= 1.6266884 |
| IMPR= 56.1754181 VDW= 0.0000000 eefxpot= -2879.5582023 |
| hbond= 6.4455312 noe= 1768.9367273 tDB= 4397.8154973 |
*------------------------------------------------------------------------------*
*-- POWELL ------ step= 200 --- stepsize= 0.01000 --- energy evals= 20 -*
| E(poten)= 3750.4703481 grad= 0.7663054 ANGL= 297.4119775 |
| BOND= 85.3269430 CDIH= 20.3586206 HBDA= 1.6870505 |
| IMPR= 55.7080135 VDW= 0.0000000 eefxpot= -2879.2809298 |
| hbond= 6.2067306 noe= 1766.3531384 tDB= 4396.6988036 |
*------------------------------------------------------------------------------*
*-- POWELL ------ step= 210 --- stepsize= 0.01000 --- energy evals= 20 -*
| E(poten)= 3748.6789661 grad= 0.5889127 ANGL= 298.8325276 |
| BOND= 86.1421724 CDIH= 20.2006311 HBDA= 1.7166679 |
| IMPR= 55.4485090 VDW= 0.0000000 eefxpot= -2877.6884763 |
| hbond= 6.1815073 noe= 1761.7239613 tDB= 4396.1214657 |
*------------------------------------------------------------------------------*
*-- POWELL ------ step= 220 --- stepsize= 0.01000 --- energy evals= 20 -*
| E(poten)= 3747.0903584 grad= 0.5925068 ANGL= 299.7454520 |
| BOND= 87.0081225 CDIH= 20.3380050 HBDA= 1.7531908 |
| IMPR= 55.9690548 VDW= 0.0000000 eefxpot= -2878.5634367 |
| hbond= 6.0422074 noe= 1759.1264471 tDB= 4395.6713155 |
*------------------------------------------------------------------------------*
*-- POWELL ------ step= 230 --- stepsize= 0.01000 --- energy evals= 20 -*
| E(poten)= 3745.3955043 grad= 0.7272733 ANGL= 302.0111756 |
| BOND= 85.7994308 CDIH= 20.2569574 HBDA= 1.7409780 |
| IMPR= 56.0553211 VDW= 0.0000000 eefxpot= -2879.2959182 |
| hbond= 5.9787983 noe= 1757.8067169 tDB= 4395.0420444 |
*------------------------------------------------------------------------------*
*-- POWELL ------ step= 240 --- stepsize= 0.01000 --- energy evals= 20 -*
| E(poten)= 3743.7588195 grad= 0.5948494 ANGL= 304.9332522 |
| BOND= 86.6166390 CDIH= 19.8239471 HBDA= 1.7395009 |
| IMPR= 55.0025820 VDW= 0.0000000 eefxpot= -2881.4797060 |
| hbond= 5.9501101 noe= 1756.8005251 tDB= 4394.3719693 |
*------------------------------------------------------------------------------*
*-- POWELL ------ step= 250 --- stepsize= 0.01000 --- energy evals= 20 -*
| E(poten)= 3741.9795102 grad= 0.6543071 ANGL= 308.7824061 |
| BOND= 89.4926177 CDIH= 19.4318433 HBDA= 1.7691976 |
| IMPR= 55.1943833 VDW= 0.0000000 eefxpot= -2883.7015394 |
| hbond= 5.9294497 noe= 1751.5457893 tDB= 4393.5353623 |
*------------------------------------------------------------------------------*
*-- POWELL ------ step= 260 --- stepsize= 0.01000 --- energy evals= 20 -*
| E(poten)= 3740.3956514 grad= 0.5748742 ANGL= 311.6457027 |
| BOND= 89.4112491 CDIH= 18.8826664 HBDA= 1.6770108 |
| IMPR= 55.2117707 VDW= 0.0000000 eefxpot= -2882.3186843 |
| hbond= 5.9833911 noe= 1747.2773798 tDB= 4392.6251650 |
*------------------------------------------------------------------------------*
*-- POWELL ------ step= 270 --- stepsize= 0.01000 --- energy evals= 20 -*
| E(poten)= 3738.9844961 grad= 0.5496954 ANGL= 312.5670047 |
| BOND= 89.4010715 CDIH= 18.8450004 HBDA= 1.5720156 |
| IMPR= 55.3965705 VDW= 0.0000000 eefxpot= -2880.6333667 |
| hbond= 5.8245107 noe= 1744.6323355 tDB= 4391.3793538 |
*------------------------------------------------------------------------------*
*-- POWELL ------ step= 280 --- stepsize= 0.01000 --- energy evals= 20 -*
| E(poten)= 3737.7460030 grad= 0.5018845 ANGL= 312.8668398 |
| BOND= 90.0035555 CDIH= 19.1854723 HBDA= 1.5377695 |
| IMPR= 56.0073332 VDW= 0.0000000 eefxpot= -2879.9802366 |
| hbond= 5.8530091 noe= 1742.5027741 tDB= 4389.7694862 |
*------------------------------------------------------------------------------*
*-- POWELL ------ step= 290 --- stepsize= 0.01000 --- energy evals= 20 -*
| E(poten)= 3736.3947916 grad= 0.5625151 ANGL= 314.1844574 |
| BOND= 90.2370690 CDIH= 19.3136638 HBDA= 1.5369001 |
| IMPR= 56.7312223 VDW= 0.0000000 eefxpot= -2879.0415037 |
| hbond= 6.0419138 noe= 1740.1547809 tDB= 4387.2362879 |
*------------------------------------------------------------------------------*
*-- POWELL ------ step= 300 --- stepsize= 0.01000 --- energy evals= 20 -*
| E(poten)= 3735.2319651 grad= 0.6021539 ANGL= 315.4084168 |
| BOND= 90.4826408 CDIH= 19.0510378 HBDA= 1.5160116 |
| IMPR= 57.7090236 VDW= 0.0000000 eefxpot= -2878.1637149 |
| hbond= 6.0393550 noe= 1737.3897685 tDB= 4385.7994258 |
*------------------------------------------------------------------------------*
*-- POWELL ------ step= 310 --- stepsize= 0.01000 --- energy evals= 20 -*
| E(poten)= 3733.7175730 grad= 0.6190190 ANGL= 316.1132248 |
| BOND= 90.3501151 CDIH= 19.0444392 HBDA= 1.4688732 |
| IMPR= 57.8325391 VDW= 0.0000000 eefxpot= -2877.8180605 |
| hbond= 5.9937597 noe= 1735.7243451 tDB= 4385.0083373 |
*------------------------------------------------------------------------------*
*-- POWELL ------ step= 320 --- stepsize= 0.01000 --- energy evals= 20 -*
| E(poten)= 3732.7004674 grad= 0.5401215 ANGL= 315.3244949 |
| BOND= 90.3160374 CDIH= 19.0079367 HBDA= 1.4576326 |
| IMPR= 58.8210010 VDW= 0.0000000 eefxpot= -2877.8357398 |
| hbond= 5.9326717 noe= 1734.9387209 tDB= 4384.7377119 |
*------------------------------------------------------------------------------*
*-- POWELL ------ step= 330 --- stepsize= 0.01000 --- energy evals= 20 -*
| E(poten)= 3731.4013858 grad= 0.5182648 ANGL= 316.0973093 |
| BOND= 89.7042795 CDIH= 19.1250462 HBDA= 1.4323554 |
| IMPR= 59.1404803 VDW= 0.0000000 eefxpot= -2877.5483711 |
| hbond= 5.8153429 noe= 1733.7213266 tDB= 4383.9136168 |
*------------------------------------------------------------------------------*
*-- POWELL ------ step= 340 --- stepsize= 0.01000 --- energy evals= 20 -*
| E(poten)= 3730.1492132 grad= 0.5576539 ANGL= 316.3412476 |
| BOND= 90.2957179 CDIH= 19.1750584 HBDA= 1.5092358 |
| IMPR= 58.5699627 VDW= 0.0000000 eefxpot= -2877.1033521 |
| hbond= 5.8645174 noe= 1732.1776594 tDB= 4383.3191661 |
*------------------------------------------------------------------------------*
*-- POWELL ------ step= 350 --- stepsize= 0.01000 --- energy evals= 20 -*
| E(poten)= 3728.2130929 grad= 0.7293491 ANGL= 314.5970972 |
| BOND= 88.9252045 CDIH= 19.2320680 HBDA= 1.5801417 |
| IMPR= 59.5573953 VDW= 0.0000000 eefxpot= -2875.0444201 |
| hbond= 5.7022025 noe= 1732.2906053 tDB= 4381.3727985 |
*------------------------------------------------------------------------------*
*-- POWELL ------ step= 360 --- stepsize= 0.01000 --- energy evals= 20 -*
| E(poten)= 3726.7159942 grad= 0.5165530 ANGL= 314.2624693 |
| BOND= 89.4697787 CDIH= 19.1996416 HBDA= 1.5596981 |
| IMPR= 59.7930923 VDW= 0.0000000 eefxpot= -2875.8652862 |
| hbond= 5.5891353 noe= 1732.5743666 tDB= 4380.1330985 |
*------------------------------------------------------------------------------*
*-- POWELL ------ step= 370 --- stepsize= 0.01000 --- energy evals= 20 -*
| E(poten)= 3725.7212734 grad= 0.5798317 ANGL= 313.6405808 |
| BOND= 89.2302832 CDIH= 19.1535782 HBDA= 1.5204742 |
| IMPR= 59.8480751 VDW= 0.0000000 eefxpot= -2876.5815209 |
| hbond= 5.5480600 noe= 1733.3349626 tDB= 4380.0267802 |
*------------------------------------------------------------------------------*
*-- POWELL ------ step= 380 --- stepsize= 0.01000 --- energy evals= 20 -*
| E(poten)= 3724.6297952 grad= 0.5511326 ANGL= 314.3858696 |
| BOND= 89.1085340 CDIH= 18.7645629 HBDA= 1.5411630 |
| IMPR= 59.9997625 VDW= 0.0000000 eefxpot= -2876.4448638 |
| hbond= 5.4780761 noe= 1732.0398640 tDB= 4379.7568268 |
*------------------------------------------------------------------------------*
*-- POWELL ------ step= 390 --- stepsize= 0.01000 --- energy evals= 20 -*
| E(poten)= 3723.1287628 grad= 0.5187154 ANGL= 315.3823598 |
| BOND= 89.5774049 CDIH= 18.7129166 HBDA= 1.5657638 |
| IMPR= 59.7367470 VDW= 0.0000000 eefxpot= -2877.2537052 |
| hbond= 5.6917447 noe= 1730.5823085 tDB= 4379.1332227 |
*------------------------------------------------------------------------------*
*-- POWELL ------ step= 400 --- stepsize= 0.01000 --- energy evals= 20 -*
| E(poten)= 3721.7663363 grad= 0.6115691 ANGL= 316.8868708 |
| BOND= 90.2801494 CDIH= 18.8813844 HBDA= 1.5622709 |
| IMPR= 59.7665937 VDW= 0.0000000 eefxpot= -2877.9705251 |
| hbond= 5.8996747 noe= 1728.0321389 tDB= 4378.4277787 |
*------------------------------------------------------------------------------*
*-- POWELL ------ step= 410 --- stepsize= 0.01000 --- energy evals= 20 -*
| E(poten)= 3720.4810584 grad= 0.4557051 ANGL= 319.4599322 |
| BOND= 90.2408020 CDIH= 18.8818330 HBDA= 1.5120387 |
| IMPR= 59.5582315 VDW= 0.0000000 eefxpot= -2878.7554369 |
| hbond= 5.8203599 noe= 1726.0048304 tDB= 4377.7584677 |
*------------------------------------------------------------------------------*
*-- POWELL ------ step= 420 --- stepsize= 0.01000 --- energy evals= 20 -*
| E(poten)= 3719.6492589 grad= 0.4595370 ANGL= 319.3088991 |
| BOND= 90.8503216 CDIH= 18.9780596 HBDA= 1.4760564 |
| IMPR= 59.4378689 VDW= 0.0000000 eefxpot= -2878.4505030 |
| hbond= 5.7527775 noe= 1724.8456965 tDB= 4377.4500823 |
*------------------------------------------------------------------------------*
*-- POWELL ------ step= 430 --- stepsize= 0.01000 --- energy evals= 20 -*
| E(poten)= 3718.5728209 grad= 0.4732073 ANGL= 318.2438545 |
| BOND= 90.8604143 CDIH= 19.1191617 HBDA= 1.5326522 |
| IMPR= 59.0349907 VDW= 0.0000000 eefxpot= -2876.2489456 |
| hbond= 5.7630530 noe= 1723.1240606 tDB= 4377.1435796 |
*------------------------------------------------------------------------------*
*-- POWELL ------ step= 440 --- stepsize= 0.01000 --- energy evals= 20 -*
| E(poten)= 3717.6298233 grad= 0.4408842 ANGL= 318.1114488 |
| BOND= 90.6018624 CDIH= 19.2629401 HBDA= 1.5228538 |
| IMPR= 59.2562751 VDW= 0.0000000 eefxpot= -2875.3171106 |
| hbond= 5.7903285 noe= 1721.7239204 tDB= 4376.6773047 |
*------------------------------------------------------------------------------*
*-- POWELL ------ step= 450 --- stepsize= 0.01000 --- energy evals= 20 -*
| E(poten)= 3716.8726656 grad= 0.3571548 ANGL= 318.9609114 |
| BOND= 90.6269044 CDIH= 19.3914326 HBDA= 1.5196300 |
| IMPR= 59.3088290 VDW= 0.0000000 eefxpot= -2874.9835661 |
| hbond= 5.6891401 noe= 1720.0579638 tDB= 4376.3014204 |
*------------------------------------------------------------------------------*
*-- POWELL ------ step= 460 --- stepsize= 0.01000 --- energy evals= 20 -*
| E(poten)= 3716.2116247 grad= 0.4467267 ANGL= 318.9539764 |
| BOND= 90.1873027 CDIH= 19.4879700 HBDA= 1.5389510 |
| IMPR= 59.4312377 VDW= 0.0000000 eefxpot= -2873.5499747 |
| hbond= 5.7138924 noe= 1718.5093859 tDB= 4375.9388833 |
*------------------------------------------------------------------------------*
*-- POWELL ------ step= 470 --- stepsize= 0.01000 --- energy evals= 20 -*
| E(poten)= 3715.5278930 grad= 0.3037829 ANGL= 317.8718125 |
| BOND= 90.0626565 CDIH= 19.5034449 HBDA= 1.5595116 |
| IMPR= 59.7960019 VDW= 0.0000000 eefxpot= -2872.0637728 |
| hbond= 5.7722242 noe= 1717.4017843 tDB= 4375.6242299 |
*------------------------------------------------------------------------------*
*-- POWELL ------ step= 480 --- stepsize= 0.01000 --- energy evals= 20 -*
| E(poten)= 3715.0241281 grad= 0.3402990 ANGL= 318.4975776 |
| BOND= 89.8907865 CDIH= 19.5865997 HBDA= 1.5416943 |
| IMPR= 59.8061878 VDW= 0.0000000 eefxpot= -2872.2645624 |
| hbond= 5.8057997 noe= 1716.9012005 tDB= 4375.2588444 |
*------------------------------------------------------------------------------*
*-- POWELL ------ step= 490 --- stepsize= 0.01000 --- energy evals= 20 -*
| E(poten)= 3714.4754542 grad= 0.3226545 ANGL= 318.4934454 |
| BOND= 90.1115171 CDIH= 19.5444877 HBDA= 1.5451511 |
| IMPR= 60.2670453 VDW= 0.0000000 eefxpot= -2872.3883817 |
| hbond= 5.7078022 noe= 1716.3671198 tDB= 4374.8272674 |
*------------------------------------------------------------------------------*
*-- POWELL ------ step= 500 --- stepsize= 0.01000 --- energy evals= 20 -*
| E(poten)= 3714.0510083 grad= 0.3061790 ANGL= 318.4462151 |
| BOND= 89.4055624 CDIH= 19.4599855 HBDA= 1.5482878 |
| IMPR= 60.6715243 VDW= 0.0000000 eefxpot= -2872.3207841 |
| hbond= 5.7409193 noe= 1717.0672216 tDB= 4374.0320763 |
*------------------------------------------------------------------------------*
ponderosax.py(304): pass
StructureLoop: calculating structure 2
ponderosax.py(244): from monteCarlo import randomizeTorsions
ponderosax.py(245): randomizeTorsions(dyn)
ponderosax.py(246): protocol.fixupCovalentGeom(maxIters=100,useVDW=1)
ponderosax.py(250): if os.path.exists("aco.tbl"):
ponderosax.py(251): from torsionTools import setTorsionsFromTable
ponderosax.py(252): setTorsionsFromTable("aco.tbl")
ponderosax.py(255): from simulationTools import InitialParams
ponderosax.py(256): InitialParams( rampedParams )
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
ponderosax.py(257): InitialParams( highTempParams )
[stdin](1): execfile('./ponderosax.py')
__main__(2): ??
__main__(3): ??
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
ponderosax.py(260): protocol.initMinimize(dyn,potList=potList,
ponderosax.py(261): numSteps=50,printInterval=25)
ponderosax.py(262): dyn.run()
*-- POWELL ------ step= 0 --- stepsize= 0.00582 --- energy evals= 2 -*
| E(poten)= 9792.9665630 grad= 22.3943579 ANGL= 14.1056035 |
| BOND= 1.0995365 CDIH= 1103.4940562 HBDA= 0.0015613 |
| IMPR= 0.1012268 VDW= 980.4699671 eefxpot= 0.0000000 |
| hbond= 1.8767096 noe= 7686.5665356 tDB= 5.2513662 |
*------------------------------------------------------------------------------*
*-- POWELL ------ step= 25 --- stepsize= 0.00582 --- energy evals= 67 -*
| E(poten)= 2964.6030702 grad= 14.0914622 ANGL= 17.6116834 |
| BOND= 1.5694089 CDIH= 372.1087625 HBDA= 2.7889895 |
| IMPR= 55.9798294 VDW= 1212.1316019 eefxpot= 0.0000000 |
| hbond= 0.0760749 noe= 1297.0311323 tDB= 5.3055874 |
*------------------------------------------------------------------------------*
*-- POWELL ------ step= 50 --- stepsize= 0.00582 --- energy evals= 54 -*
| E(poten)= 1951.9083057 grad= 5.4354106 ANGL= 17.7983199 |
| BOND= 2.6842079 CDIH= 24.0027233 HBDA= 1.6123654 |
| IMPR= 76.5992446 VDW= 1038.7293769 eefxpot= 0.0000000 |
| hbond= 1.3664374 noe= 783.7757386 tDB= 5.3398917 |
*------------------------------------------------------------------------------*
ponderosax.py(265): protocol.initDynamics(dyn,potList=potList,bathTemp=init_t,
ponderosax.py(266): initVelocities=1,finalTime=1000,numSteps=10000,printInterval=2000)
ponderosax.py(267): dyn.setETolerance(init_t/100) # used to det. stepsize. default: temp/1000
ponderosax.py(268): dyn.run()
*--- Dynamics ---- step= 0 ---- time= 0 ---- delta_t= 0.001 --*
| E(kin)+E(poten)= 4309.838 E(kin)= 2357.930 temperature= 3434.340 |
| E(poten)= 1951.9083057 grad= 5.4354106 ANGL= 17.7983199 |
| BOND= 2.6842079 CDIH= 24.0027233 HBDA= 1.6123654 |
| IMPR= 76.5992446 VDW= 1038.7293769 eefxpot= 0.0000000 |
| hbond= 1.3664374 noe= 783.7757386 tDB= 5.3398917 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step= 2000 ---- time= 18.934 ---- delta_t= 0.0086624 --*
| E(kin)+E(poten)= 4581.852 E(kin)= 2403.519 temperature= 3500.740 |
| E(poten)= 2178.3325724 grad= 11.4749289 ANGL= 73.2715836 |
| BOND= 4.2117841 CDIH= 94.7370336 HBDA= 0.1296186 |
| IMPR= 300.9762853 VDW= 1010.9881436 eefxpot= 0.0000000 |
| hbond= 14.6751441 noe= 673.6607852 tDB= 5.6821944 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step= 4000 ---- time= 36.85 ---- delta_t= 0.0076036 --*
| E(kin)+E(poten)= 4642.941 E(kin)= 2399.688 temperature= 3495.160 |
| E(poten)= 2243.2527497 grad= 10.0381796 ANGL= 53.1177221 |
| BOND= 2.7937072 CDIH= 125.8426516 HBDA= 0.2627967 |
| IMPR= 262.0911385 VDW= 1031.1584367 eefxpot= 0.0000000 |
| hbond= 5.7684032 noe= 756.6195675 tDB= 5.5983263 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step= 6000 ---- time= 53.956 ---- delta_t= 0.0081348 --*
| E(kin)+E(poten)= 4750.425 E(kin)= 2402.730 temperature= 3499.591 |
| E(poten)= 2347.6947278 grad= 8.9813263 ANGL= 48.2871590 |
| BOND= 2.5292068 CDIH= 85.4253378 HBDA= 2.2643679 |
| IMPR= 193.9504687 VDW= 930.3487497 eefxpot= 0.0000000 |
| hbond= 3.9893506 noe= 1075.1847966 tDB= 5.7152906 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step= 8000 ---- time= 71.683 ---- delta_t= 0.0071461 --*
| E(kin)+E(poten)= 4229.816 E(kin)= 2410.528 temperature= 3510.950 |
| E(poten)= 1819.2872930 grad= 9.1465370 ANGL= 46.7474464 |
| BOND= 7.1687424 CDIH= 83.5497488 HBDA= 0.3944424 |
| IMPR= 215.1968704 VDW= 874.6639626 eefxpot= 0.0000000 |
| hbond= 1.2920214 noe= 584.7037316 tDB= 5.5703269 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step= 10000 ---- time= 88.399 ---- delta_t= 0.0088109 --*
| E(kin)+E(poten)= 4326.802 E(kin)= 2419.738 temperature= 3524.363 |
| E(poten)= 1907.0642595 grad= 7.6893946 ANGL= 27.4547482 |
| BOND= 1.7367609 CDIH= 73.6941436 HBDA= 2.8525406 |
| IMPR= 258.9301982 VDW= 892.8853912 eefxpot= 0.0000000 |
| hbond= 3.9092281 noe= 639.9462721 tDB= 5.6549766 |
*------------------------------------------------------------------------------*
ponderosax.py(271): protocol.initDynamics(dyn,potList=potList,bathTemp=init_t,
ponderosax.py(272): finalTime=40,numSteps=400,printInterval=200)
ponderosax.py(273): protocol.initNBond()
ponderosax.py(274): dyn.setETolerance( init_t/100 )
ponderosax.py(275): dyn.run()
*--- Dynamics ---- step= 0 ---- time= 0 ---- delta_t= 0.001 --*
| E(kin)+E(poten)= 136898.456 E(kin)= 2419.738 temperature= 3524.363 |
| E(poten)=134478.7182386 grad= 148.8980885 ANGL= 27.4547482 |
| BOND= 1.7367609 CDIH= 73.6941436 HBDA= 2.8525406 |
| IMPR= 258.9301982 VDW=133464.5393703 eefxpot= 0.0000000 |
| hbond= 3.9092281 noe= 639.9462721 tDB= 5.6549766 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step= 200 ---- time= 1.0144 ---- delta_t= 0.008199 --*
| E(kin)+E(poten)= 11234.459 E(kin)= 2516.501 temperature= 3665.299 |
| E(poten)= 8717.9589095 grad= 35.4107567 ANGL= 17.7776665 |
| BOND= 6.6663335 CDIH= 297.1860334 HBDA= 1.2331263 |
| IMPR= 910.1499566 VDW= 5764.3955590 eefxpot= 0.0000000 |
| hbond= 159.4157993 noe= 1555.8718002 tDB= 5.2626346 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step= 400 ---- time= 3.1346 ---- delta_t= 0.0091304 --*
| E(kin)+E(poten)= 10489.374 E(kin)= 2470.528 temperature= 3598.340 |
| E(poten)= 8018.8458032 grad= 33.9390408 ANGL= 32.0881864 |
| BOND= 4.4308830 CDIH= 299.3747900 HBDA= 0.0067515 |
| IMPR= 800.9520466 VDW= 4784.4531319 eefxpot= 0.0000000 |
| hbond= 3.9482620 noe= 2088.3178965 tDB= 5.2738552 |
*------------------------------------------------------------------------------*
ponderosax.py(278): InitialParams( rampedParams )
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
ponderosax.py(281): protocol.initDynamics(dyn,potList=potList,bathTemp=init_t,initVelocities=1,
ponderosax.py(282): finalTime=30,numSteps=30000,printInterval=2000)
ponderosax.py(283): dyn.setETolerance( init_t/100 )
ponderosax.py(284): dyn.run()
*--- Dynamics ---- step= 0 ---- time= 0 ---- delta_t= 0.001 --*
| E(kin)+E(poten)= 5172.691 E(kin)= 2237.093 temperature= 3258.340 |
| E(poten)= 2935.5982856 grad= 16.5660617 ANGL= 32.0881864 |
| BOND= 4.4308830 CDIH= 299.3747900 HBDA= 0.0067515 |
| IMPR= 800.9520466 VDW= 0.0000000 eefxpot= -298.7943857 |
| hbond= 3.9482620 noe= 2088.3178965 tDB= 5.2738552 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step= 2000 ---- time= 18.686 ---- delta_t= 0.0098526 --*
| E(kin)+E(poten)= 4059.304 E(kin)= 2410.473 temperature= 3510.869 |
| E(poten)= 1648.8306595 grad= 12.9047305 ANGL= 42.4147175 |
| BOND= 14.1264888 CDIH= 114.4294685 HBDA= 1.2952381 |
| IMPR= 454.3384983 VDW= 0.0000000 eefxpot= -40.2363560 |
| hbond= 9.1398885 noe= 1047.8796089 tDB= 5.4431070 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step= 3305 ---- time= 30.003 ---- delta_t= 0.0085132 --*
| E(kin)+E(poten)= 3801.434 E(kin)= 2392.182 temperature= 3484.228 |
| E(poten)= 1409.2518006 grad= 13.3323363 ANGL= 52.3641485 |
| BOND= 9.0242014 CDIH= 148.6760765 HBDA= 6.4668758 |
| IMPR= 362.4774169 VDW= 0.0000000 eefxpot= 38.0783708 |
| hbond= 2.5896303 noe= 784.0853376 tDB= 5.4897430 |
*------------------------------------------------------------------------------*
ponderosax.py(287): InitialParams( rampedParams )
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
ponderosax.py(290): protocol.initDynamics(dyn,potList=potList,
ponderosax.py(291): finalTime=0.4,numSteps=200,printInterval=200)
ponderosax.py(294): cool.run()
AnnealLoop: current temperature: 3500.00
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step= 0 ---- time= 0 ---- delta_t= 0.001 --*
| E(kin)+E(poten)= 3801.434 E(kin)= 2392.182 temperature= 3484.228 |
| E(poten)= 1409.2518006 grad= 13.3323363 ANGL= 52.3641485 |
| BOND= 9.0242014 CDIH= 148.6760765 HBDA= 6.4668758 |
| IMPR= 362.4774169 VDW= 0.0000000 eefxpot= 38.0783708 |
| hbond= 2.5896303 noe= 784.0853376 tDB= 5.4897430 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step= 109 ---- time= 0.40497 ---- delta_t= 0.0064333 --*
| E(kin)+E(poten)= 3895.247 E(kin)= 2440.098 temperature= 3554.018 |
| E(poten)= 1455.1495732 grad= 12.9099047 ANGL= 27.5722329 |
| BOND= 4.4292178 CDIH= 166.6017704 HBDA= 0.1927487 |
| IMPR= 417.5865833 VDW= 0.0000000 eefxpot= 30.8435869 |
| hbond= 7.1292419 noe= 795.3707124 tDB= 5.4234790 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 3487.50
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step= 0 ---- time= 0 ---- delta_t= 0.0064333 --*
| E(kin)+E(poten)= 3906.990 E(kin)= 2440.098 temperature= 3554.018 |
| E(poten)= 1466.8925326 grad= 12.9501086 ANGL= 27.6632626 |
| BOND= 4.4292178 CDIH= 166.6017704 HBDA= 0.1927487 |
| IMPR= 421.0596510 VDW= 0.0000000 eefxpot= 31.1001130 |
| hbond= 7.1292419 noe= 803.1565963 tDB= 5.5599310 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step= 78 ---- time= 0.40003 ---- delta_t= 0.0047691 --*
| E(kin)+E(poten)= 3872.819 E(kin)= 2379.666 temperature= 3465.998 |
| E(poten)= 1493.1534620 grad= 13.3933080 ANGL= 64.5467323 |
| BOND= 4.1769005 CDIH= 183.1289212 HBDA= 0.2879922 |
| IMPR= 382.2317606 VDW= 0.0000000 eefxpot= 39.6092072 |
| hbond= 12.2717418 noe= 801.2808591 tDB= 5.6193472 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 3475.00
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step= 0 ---- time= 0 ---- delta_t= 0.0047691 --*
| E(kin)+E(poten)= 3884.526 E(kin)= 2379.666 temperature= 3465.998 |
| E(poten)= 1504.8597906 grad= 13.4356284 ANGL= 64.7598237 |
| BOND= 4.1769005 CDIH= 183.1289212 HBDA= 0.2879922 |
| IMPR= 385.4107167 VDW= 0.0000000 eefxpot= 39.9386302 |
| hbond= 12.2717418 noe= 809.1243399 tDB= 5.7607244 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step= 76 ---- time= 0.40424 ---- delta_t= 0.005742 --*
| E(kin)+E(poten)= 3888.293 E(kin)= 2386.434 temperature= 3475.856 |
| E(poten)= 1501.8586077 grad= 14.3483427 ANGL= 44.3570141 |
| BOND= 3.9361299 CDIH= 182.9961540 HBDA= 0.1625129 |
| IMPR= 385.0632601 VDW= 0.0000000 eefxpot= 113.3886981 |
| hbond= 5.2164468 noe= 761.0046717 tDB= 5.7337202 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 3462.50
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step= 0 ---- time= 0 ---- delta_t= 0.005742 --*
| E(kin)+E(poten)= 3900.179 E(kin)= 2386.434 temperature= 3475.856 |
| E(poten)= 1513.7443834 grad= 14.3880089 ANGL= 44.5034550 |
| BOND= 3.9361299 CDIH= 182.9961540 HBDA= 0.1625129 |
| IMPR= 388.2658620 VDW= 0.0000000 eefxpot= 114.3317609 |
| hbond= 5.2164468 noe= 768.4540839 tDB= 5.8779782 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step= 75 ---- time= 0.40111 ---- delta_t= 0.0050452 --*
| E(kin)+E(poten)= 3764.794 E(kin)= 2383.041 temperature= 3470.914 |
| E(poten)= 1381.7531451 grad= 12.0454523 ANGL= 22.8971633 |
| BOND= 3.6432777 CDIH= 120.4241918 HBDA= 1.0092969 |
| IMPR= 392.1788832 VDW= 0.0000000 eefxpot= 93.6714006 |
| hbond= 3.8902855 noe= 738.1099254 tDB= 5.9287205 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 3450.00
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step= 0 ---- time= 0 ---- delta_t= 0.0050452 --*
| E(kin)+E(poten)= 3776.285 E(kin)= 2383.041 temperature= 3470.914 |
| E(poten)= 1393.2442231 grad= 12.0894130 ANGL= 22.9727570 |
| BOND= 3.6432777 CDIH= 120.4241918 HBDA= 1.0092969 |
| IMPR= 395.4409229 VDW= 0.0000000 eefxpot= 94.4505344 |
| hbond= 3.8902855 noe= 745.3350736 tDB= 6.0778833 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step= 74 ---- time= 0.40414 ---- delta_t= 0.0056996 --*
| E(kin)+E(poten)= 3853.927 E(kin)= 2373.069 temperature= 3456.390 |
| E(poten)= 1480.8578591 grad= 14.3093163 ANGL= 45.4128781 |
| BOND= 11.7741842 CDIH= 165.3777889 HBDA= 0.0283656 |
| IMPR= 416.4116071 VDW= 0.0000000 eefxpot= 124.5208623 |
| hbond= 2.5460011 noe= 708.7152933 tDB= 6.0708783 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 3437.50
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step= 0 ---- time= 0 ---- delta_t= 0.0056996 --*
| E(kin)+E(poten)= 3865.666 E(kin)= 2373.069 temperature= 3456.390 |
| E(poten)= 1492.5966775 grad= 14.3546974 ANGL= 45.5628058 |
| BOND= 11.7741842 CDIH= 165.3777889 HBDA= 0.0283656 |
| IMPR= 419.8748354 VDW= 0.0000000 eefxpot= 125.5564823 |
| hbond= 2.5460011 noe= 715.6525964 tDB= 6.2236177 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step= 72 ---- time= 0.40413 ---- delta_t= 0.0054314 --*
| E(kin)+E(poten)= 3829.369 E(kin)= 2365.282 temperature= 3445.049 |
| E(poten)= 1464.0860460 grad= 13.9269350 ANGL= 57.5603947 |
| BOND= 8.3837873 CDIH= 200.7939853 HBDA= 0.0636959 |
| IMPR= 417.6785186 VDW= 0.0000000 eefxpot= 4.9466717 |
| hbond= 8.6378504 noe= 759.8120603 tDB= 6.2090820 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 3425.00
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step= 0 ---- time= 0 ---- delta_t= 0.0054314 --*
| E(kin)+E(poten)= 3840.668 E(kin)= 2365.282 temperature= 3445.049 |
| E(poten)= 1475.3851535 grad= 13.9630448 ANGL= 57.7504383 |
| BOND= 8.3837873 CDIH= 200.7939853 HBDA= 0.0636959 |
| IMPR= 421.1524840 VDW= 0.0000000 eefxpot= 4.9878147 |
| hbond= 8.6378504 noe= 767.2498000 tDB= 6.3652978 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step= 76 ---- time= 0.40572 ---- delta_t= 0.0063024 --*
| E(kin)+E(poten)= 3940.713 E(kin)= 2323.410 temperature= 3384.061 |
| E(poten)= 1617.3026254 grad= 14.1090828 ANGL= 62.1382993 |
| BOND= 16.2747574 CDIH= 137.4723474 HBDA= 0.0380364 |
| IMPR= 477.0075249 VDW= 0.0000000 eefxpot= 111.4573415 |
| hbond= 4.4011891 noe= 802.1626617 tDB= 6.3504676 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 3412.50
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step= 0 ---- time= 0 ---- delta_t= 0.0063024 --*
| E(kin)+E(poten)= 3953.824 E(kin)= 2323.410 temperature= 3384.061 |
| E(poten)= 1630.4135939 grad= 14.1607257 ANGL= 62.3434373 |
| BOND= 16.2747574 CDIH= 137.4723474 HBDA= 0.0380364 |
| IMPR= 480.9744480 VDW= 0.0000000 eefxpot= 112.3842508 |
| hbond= 4.4011891 noe= 810.0148882 tDB= 6.5102393 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step= 63 ---- time= 0.4038 ---- delta_t= 0.0062493 --*
| E(kin)+E(poten)= 3972.141 E(kin)= 2336.075 temperature= 3402.508 |
| E(poten)= 1636.0661684 grad= 13.8607970 ANGL= 43.0880930 |
| BOND= 19.4560834 CDIH= 160.3256745 HBDA= 1.5059449 |
| IMPR= 479.7975645 VDW= 0.0000000 eefxpot= 111.3020205 |
| hbond= 3.5316711 noe= 810.3906738 tDB= 6.6684428 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 3400.00
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step= 0 ---- time= 0 ---- delta_t= 0.0062493 --*
| E(kin)+E(poten)= 3985.300 E(kin)= 2336.075 temperature= 3402.508 |
| E(poten)= 1649.2253767 grad= 13.9042212 ANGL= 43.2303459 |
| BOND= 19.4560834 CDIH= 160.3256745 HBDA= 1.5059449 |
| IMPR= 483.7882861 VDW= 0.0000000 eefxpot= 112.2277763 |
| hbond= 3.5316711 noe= 818.3233759 tDB= 6.8362186 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step= 65 ---- time= 0.40013 ---- delta_t= 0.0075408 --*
| E(kin)+E(poten)= 3947.291 E(kin)= 2330.740 temperature= 3394.737 |
| E(poten)= 1616.5513515 grad= 13.9963458 ANGL= 34.9198946 |
| BOND= 12.4876298 CDIH= 191.0350836 HBDA= 1.6953428 |
| IMPR= 470.8235093 VDW= 0.0000000 eefxpot= 110.6204355 |
| hbond= 6.9639966 noe= 781.2449421 tDB= 6.7605172 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 3387.50
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step= 0 ---- time= 0 ---- delta_t= 0.0075408 --*
| E(kin)+E(poten)= 3960.060 E(kin)= 2330.740 temperature= 3394.737 |
| E(poten)= 1629.3200700 grad= 14.0379896 ANGL= 35.0351839 |
| BOND= 12.4876298 CDIH= 191.0350836 HBDA= 1.6953428 |
| IMPR= 474.7394522 VDW= 0.0000000 eefxpot= 111.5404900 |
| hbond= 6.9639966 noe= 788.8922856 tDB= 6.9306053 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step= 65 ---- time= 0.40366 ---- delta_t= 0.0066142 --*
| E(kin)+E(poten)= 3966.005 E(kin)= 2293.042 temperature= 3339.830 |
| E(poten)= 1672.9625083 grad= 15.0236404 ANGL= 50.7404274 |
| BOND= 3.8733105 CDIH= 179.8853910 HBDA= 0.0458887 |
| IMPR= 470.2936017 VDW= 0.0000000 eefxpot= 162.4688108 |
| hbond= 3.5487011 noe= 795.2627974 tDB= 6.8435797 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 3375.00
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step= 0 ---- time= 0 ---- delta_t= 0.0066142 --*
| E(kin)+E(poten)= 3979.392 E(kin)= 2293.042 temperature= 3339.830 |
| E(poten)= 1686.3499372 grad= 15.0802108 ANGL= 50.9079394 |
| BOND= 3.8733105 CDIH= 179.8853910 HBDA= 0.0458887 |
| IMPR= 474.2051743 VDW= 0.0000000 eefxpot= 163.8201125 |
| hbond= 3.5487011 noe= 803.0476603 tDB= 7.0157594 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step= 62 ---- time= 0.40365 ---- delta_t= 0.0063816 --*
| E(kin)+E(poten)= 3959.069 E(kin)= 2300.232 temperature= 3350.302 |
| E(poten)= 1658.8373903 grad= 14.3854263 ANGL= 44.3977492 |
| BOND= 1.4649883 CDIH= 196.9625409 HBDA= 0.5350522 |
| IMPR= 478.5219553 VDW= 0.0000000 eefxpot= 110.5187437 |
| hbond= 10.4264000 noe= 808.9934851 tDB= 7.0164756 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 3362.50
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step= 0 ---- time= 0 ---- delta_t= 0.0063816 --*
| E(kin)+E(poten)= 3972.210 E(kin)= 2300.232 temperature= 3350.302 |
| E(poten)= 1671.9782747 grad= 14.4333588 ANGL= 44.5443335 |
| BOND= 1.4649883 CDIH= 196.9625409 HBDA= 0.5350522 |
| IMPR= 482.5017316 VDW= 0.0000000 eefxpot= 111.4379071 |
| hbond= 10.4264000 noe= 816.9123138 tDB= 7.1930073 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step= 65 ---- time= 0.4071 ---- delta_t= 0.0074643 --*
| E(kin)+E(poten)= 4083.661 E(kin)= 2344.300 temperature= 3414.488 |
| E(poten)= 1739.3610841 grad= 14.0313499 ANGL= 49.8942542 |
| BOND= 6.1011685 CDIH= 192.3691960 HBDA= 1.6490983 |
| IMPR= 501.5748136 VDW= 0.0000000 eefxpot= 125.4831811 |
| hbond= 13.1400261 noe= 841.9037715 tDB= 7.2455746 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 3350.00
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step= 0 ---- time= 0 ---- delta_t= 0.0074643 --*
| E(kin)+E(poten)= 4097.465 E(kin)= 2344.300 temperature= 3414.488 |
| E(poten)= 1753.1643963 grad= 14.0816155 ANGL= 50.0589731 |
| BOND= 6.1011685 CDIH= 192.3691960 HBDA= 1.6490983 |
| IMPR= 505.7462509 VDW= 0.0000000 eefxpot= 126.5267846 |
| hbond= 13.1400261 noe= 850.1450315 tDB= 7.4278673 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step= 60 ---- time= 0.4044 ---- delta_t= 0.0068471 --*
| E(kin)+E(poten)= 4000.946 E(kin)= 2312.621 temperature= 3368.347 |
| E(poten)= 1688.3252523 grad= 12.9472208 ANGL= 41.8567620 |
| BOND= 1.4602488 CDIH= 119.4595674 HBDA= 0.0000000 |
| IMPR= 518.8797405 VDW= 0.0000000 eefxpot= 83.7981378 |
| hbond= 22.8794986 noe= 892.5152161 tDB= 7.4760810 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 3337.50
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step= 0 ---- time= 0 ---- delta_t= 0.0068471 --*
| E(kin)+E(poten)= 4015.022 E(kin)= 2312.621 temperature= 3368.347 |
| E(poten)= 1702.4010405 grad= 13.0038368 ANGL= 41.9949441 |
| BOND= 1.4602488 CDIH= 119.4595674 HBDA= 0.0000000 |
| IMPR= 523.1956775 VDW= 0.0000000 eefxpot= 84.4951539 |
| hbond= 22.8794986 noe= 901.2517768 tDB= 7.6641733 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step= 64 ---- time= 0.40427 ---- delta_t= 0.00686 --*
| E(kin)+E(poten)= 4011.038 E(kin)= 2303.250 temperature= 3354.697 |
| E(poten)= 1707.7881566 grad= 13.7904575 ANGL= 31.7955524 |
| BOND= 2.5330231 CDIH= 172.8759306 HBDA= 0.2780349 |
| IMPR= 479.9030054 VDW= 0.0000000 eefxpot= 54.0295991 |
| hbond= 2.5537161 noe= 956.2187276 tDB= 7.6005675 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 3325.00
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step= 0 ---- time= 0 ---- delta_t= 0.00686 --*
| E(kin)+E(poten)= 4025.135 E(kin)= 2303.250 temperature= 3354.697 |
| E(poten)= 1721.8852089 grad= 13.8357480 ANGL= 31.9005243 |
| BOND= 2.5330231 CDIH= 172.8759306 HBDA= 0.2780349 |
| IMPR= 483.8941318 VDW= 0.0000000 eefxpot= 54.4789377 |
| hbond= 2.5537161 noe= 965.5791154 tDB= 7.7917951 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step= 61 ---- time= 0.40033 ---- delta_t= 0.0068052 --*
| E(kin)+E(poten)= 4146.216 E(kin)= 2279.988 temperature= 3320.817 |
| E(poten)= 1866.2278990 grad= 14.0560679 ANGL= 28.9010584 |
| BOND= 11.9462337 CDIH= 157.4624522 HBDA= 9.4977510 |
| IMPR= 633.7554382 VDW= 0.0000000 eefxpot= 54.7023043 |
| hbond= 13.2018319 noe= 948.9677643 tDB= 7.7930650 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 3312.50
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step= 0 ---- time= 0 ---- delta_t= 0.0068052 --*
| E(kin)+E(poten)= 4161.523 E(kin)= 2279.988 temperature= 3320.817 |
| E(poten)= 1881.5347507 grad= 14.1065491 ANGL= 28.9964776 |
| BOND= 11.9462337 CDIH= 157.4624522 HBDA= 9.4977510 |
| IMPR= 639.0266314 VDW= 0.0000000 eefxpot= 55.1572849 |
| hbond= 13.2018319 noe= 958.2569571 tDB= 7.9891309 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step= 62 ---- time= 0.40233 ---- delta_t= 0.007271 --*
| E(kin)+E(poten)= 3925.844 E(kin)= 2267.991 temperature= 3303.342 |
| E(poten)= 1657.8529512 grad= 14.9766860 ANGL= 44.5792258 |
| BOND= 2.0442119 CDIH= 171.1817398 HBDA= 0.0815532 |
| IMPR= 445.4279669 VDW= 0.0000000 eefxpot= 77.2993916 |
| hbond= 5.9652679 noe= 903.2904509 tDB= 7.9831434 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 3300.00
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step= 0 ---- time= 0 ---- delta_t= 0.007271 --*
| E(kin)+E(poten)= 3939.381 E(kin)= 2267.991 temperature= 3303.342 |
| E(poten)= 1671.3906014 grad= 15.0367812 ANGL= 44.7264007 |
| BOND= 2.0442119 CDIH= 171.1817398 HBDA= 0.0815532 |
| IMPR= 449.1324971 VDW= 0.0000000 eefxpot= 77.9422743 |
| hbond= 5.9652679 noe= 912.1326613 tDB= 8.1839952 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step= 63 ---- time= 0.40329 ---- delta_t= 0.0078791 --*
| E(kin)+E(poten)= 3937.467 E(kin)= 2222.140 temperature= 3236.561 |
| E(poten)= 1715.3266652 grad= 15.8078555 ANGL= 37.2204954 |
| BOND= 13.7621835 CDIH= 181.9994801 HBDA= 0.0166723 |
| IMPR= 517.1538682 VDW= 0.0000000 eefxpot= 15.7508674 |
| hbond= 23.2455867 noe= 917.9266765 tDB= 8.2508351 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 3287.50
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step= 0 ---- time= 0 ---- delta_t= 0.0078791 --*
| E(kin)+E(poten)= 3951.215 E(kin)= 2222.140 temperature= 3236.561 |
| E(poten)= 1729.0746760 grad= 15.8603780 ANGL= 37.3433777 |
| BOND= 13.7621835 CDIH= 181.9994801 HBDA= 0.0166723 |
| IMPR= 521.4552360 VDW= 0.0000000 eefxpot= 15.8818735 |
| hbond= 23.2455867 noe= 926.9118465 tDB= 8.4584197 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step= 56 ---- time= 0.40251 ---- delta_t= 0.0074734 --*
| E(kin)+E(poten)= 3904.906 E(kin)= 2244.385 temperature= 3268.960 |
| E(poten)= 1660.5208020 grad= 14.9808936 ANGL= 52.6332556 |
| BOND= 7.4683212 CDIH= 224.6119139 HBDA= 1.4936698 |
| IMPR= 404.1387553 VDW= 0.0000000 eefxpot= 63.2530371 |
| hbond= 0.8519225 noe= 897.5920908 tDB= 8.4778357 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 3275.00
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step= 0 ---- time= 0 ---- delta_t= 0.0074734 --*
| E(kin)+E(poten)= 3917.966 E(kin)= 2244.385 temperature= 3268.960 |
| E(poten)= 1673.5814693 grad= 15.0176684 ANGL= 52.8070232 |
| BOND= 7.4683212 CDIH= 224.6119139 HBDA= 1.4936698 |
| IMPR= 407.4997882 VDW= 0.0000000 eefxpot= 63.7790830 |
| hbond= 0.8519225 noe= 906.3786132 tDB= 8.6911341 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step= 59 ---- time= 0.40477 ---- delta_t= 0.0079975 --*
| E(kin)+E(poten)= 3887.978 E(kin)= 2272.948 temperature= 3310.563 |
| E(poten)= 1615.0302564 grad= 12.3969382 ANGL= 45.3652046 |
| BOND= 17.0791690 CDIH= 124.7887573 HBDA= 0.7298168 |
| IMPR= 386.0287757 VDW= 0.0000000 eefxpot= 39.5751532 |
| hbond= 4.4024363 noe= 988.4294909 tDB= 8.6314527 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 3262.50
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step= 0 ---- time= 0 ---- delta_t= 0.0079975 --*
| E(kin)+E(poten)= 3901.561 E(kin)= 2272.948 temperature= 3310.563 |
| E(poten)= 1628.6129012 grad= 12.4333121 ANGL= 45.5149757 |
| BOND= 17.0791690 CDIH= 124.7887573 HBDA= 0.7298168 |
| IMPR= 389.2396544 VDW= 0.0000000 eefxpot= 39.9043282 |
| hbond= 4.4024363 noe= 998.1051515 tDB= 8.8486120 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step= 60 ---- time= 0.40262 ---- delta_t= 0.0073366 --*
| E(kin)+E(poten)= 3884.688 E(kin)= 2245.431 temperature= 3270.484 |
| E(poten)= 1639.2572726 grad= 12.3336122 ANGL= 34.6519168 |
| BOND= 13.3097720 CDIH= 112.4242000 HBDA= 1.5207800 |
| IMPR= 458.0721862 VDW= 0.0000000 eefxpot= 15.4283021 |
| hbond= 9.3037015 noe= 985.7636653 tDB= 8.7827487 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 3250.00
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step= 0 ---- time= 0 ---- delta_t= 0.0073366 --*
| E(kin)+E(poten)= 3898.611 E(kin)= 2245.431 temperature= 3270.484 |
| E(poten)= 1653.1799668 grad= 12.3814656 ANGL= 34.7663163 |
| BOND= 13.3097720 CDIH= 112.4242000 HBDA= 1.5207800 |
| IMPR= 461.8817901 VDW= 0.0000000 eefxpot= 15.5566131 |
| hbond= 9.3037015 noe= 995.4130765 tDB= 9.0037173 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step= 70 ---- time= 0.40532 ---- delta_t= 0.0061046 --*
| E(kin)+E(poten)= 3868.689 E(kin)= 2254.441 temperature= 3283.607 |
| E(poten)= 1614.2480790 grad= 14.5825966 ANGL= 33.4953309 |
| BOND= 6.0705259 CDIH= 256.9693102 HBDA= 5.5749705 |
| IMPR= 400.8458511 VDW= 0.0000000 eefxpot= -18.5092322 |
| hbond= 5.5717074 noe= 915.1518730 tDB= 9.0777424 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 3237.50
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step= 0 ---- time= 0 ---- delta_t= 0.0061046 --*
| E(kin)+E(poten)= 3881.166 E(kin)= 2254.441 temperature= 3283.607 |
| E(poten)= 1626.7251173 grad= 14.6205084 ANGL= 33.6059167 |
| BOND= 6.0705259 CDIH= 256.9693102 HBDA= 5.5749705 |
| IMPR= 404.1798817 VDW= 0.0000000 eefxpot= -18.6631826 |
| hbond= 5.5717074 noe= 924.1098544 tDB= 9.3061331 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step= 68 ---- time= 0.4042 ---- delta_t= 0.0056901 --*
| E(kin)+E(poten)= 3752.314 E(kin)= 2220.457 temperature= 3234.109 |
| E(poten)= 1531.8571123 grad= 13.8872472 ANGL= 37.8232111 |
| BOND= 10.5983178 CDIH= 205.1169643 HBDA= 0.0000000 |
| IMPR= 456.6219283 VDW= 0.0000000 eefxpot= 28.3809607 |
| hbond= 2.2737973 noe= 781.8562353 tDB= 9.1856975 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 3225.00
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step= 0 ---- time= 0 ---- delta_t= 0.0056901 --*
| E(kin)+E(poten)= 3764.357 E(kin)= 2220.457 temperature= 3234.109 |
| E(poten)= 1543.9004103 grad= 13.9329489 ANGL= 37.9480804 |
| BOND= 10.5983178 CDIH= 205.1169643 HBDA= 0.0000000 |
| IMPR= 460.4196284 VDW= 0.0000000 eefxpot= 28.6170037 |
| hbond= 2.2737973 noe= 789.5098165 tDB= 9.4168018 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step= 75 ---- time= 0.40053 ---- delta_t= 0.005827 --*
| E(kin)+E(poten)= 3626.613 E(kin)= 2206.117 temperature= 3213.223 |
| E(poten)= 1420.4962585 grad= 12.9480535 ANGL= 52.6250791 |
| BOND= 18.7502957 CDIH= 109.8784338 HBDA= 1.0175837 |
| IMPR= 450.5489139 VDW= 0.0000000 eefxpot= -6.7161563 |
| hbond= 8.7669754 noe= 776.1266260 tDB= 9.4985072 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 3212.50
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step= 0 ---- time= 0 ---- delta_t= 0.005827 --*
| E(kin)+E(poten)= 3638.314 E(kin)= 2206.117 temperature= 3213.223 |
| E(poten)= 1432.1973257 grad= 12.9958219 ANGL= 52.7988187 |
| BOND= 18.7502957 CDIH= 109.8784338 HBDA= 1.0175837 |
| IMPR= 454.2959877 VDW= 0.0000000 eefxpot= -6.7720125 |
| hbond= 8.7669754 noe= 783.7237596 tDB= 9.7374836 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step= 72 ---- time= 0.4056 ---- delta_t= 0.0064105 --*
| E(kin)+E(poten)= 3813.675 E(kin)= 2198.639 temperature= 3202.331 |
| E(poten)= 1615.0365319 grad= 14.0066402 ANGL= 38.1071558 |
| BOND= 10.6635680 CDIH= 167.6156157 HBDA= 0.9475213 |
| IMPR= 482.1838893 VDW= 0.0000000 eefxpot= 77.3444630 |
| hbond= 6.1626834 noe= 822.2179389 tDB= 9.7936965 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 3200.00
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step= 0 ---- time= 0 ---- delta_t= 0.0064105 --*
| E(kin)+E(poten)= 3826.750 E(kin)= 2198.639 temperature= 3202.331 |
| E(poten)= 1628.1114484 grad= 14.0548977 ANGL= 38.2329661 |
| BOND= 10.6635680 CDIH= 167.6156157 HBDA= 0.9475213 |
| IMPR= 486.1944629 VDW= 0.0000000 eefxpot= 77.9877770 |
| hbond= 6.1626834 noe= 830.2667541 tDB= 10.0400999 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step= 70 ---- time= 0.40425 ---- delta_t= 0.0068804 --*
| E(kin)+E(poten)= 3607.193 E(kin)= 2203.747 temperature= 3209.771 |
| E(poten)= 1403.4462614 grad= 13.6648449 ANGL= 32.1364457 |
| BOND= 4.3262101 CDIH= 200.5921658 HBDA= 3.3566436 |
| IMPR= 332.6134932 VDW= 0.0000000 eefxpot= 2.4244725 |
| hbond= 5.2281077 noe= 812.6964328 tDB= 10.0722900 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 3187.50
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step= 0 ---- time= 0 ---- delta_t= 0.0068804 --*
| E(kin)+E(poten)= 3618.294 E(kin)= 2203.747 temperature= 3209.771 |
| E(poten)= 1414.5472906 grad= 13.7002319 ANGL= 32.2425361 |
| BOND= 4.3262101 CDIH= 200.5921658 HBDA= 3.3566436 |
| IMPR= 335.3798215 VDW= 0.0000000 eefxpot= 2.4446367 |
| hbond= 5.2281077 noe= 820.6514664 tDB= 10.3257027 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step= 64 ---- time= 0.40294 ---- delta_t= 0.0062025 --*
| E(kin)+E(poten)= 3592.277 E(kin)= 2197.612 temperature= 3200.836 |
| E(poten)= 1394.6647514 grad= 12.9019591 ANGL= 36.9702051 |
| BOND= 1.4595098 CDIH= 130.4917566 HBDA= 0.4384319 |
| IMPR= 422.1408156 VDW= 0.0000000 eefxpot= -31.0087133 |
| hbond= 12.9388532 noe= 811.0602830 tDB= 10.1736096 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 3175.00
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step= 0 ---- time= 0 ---- delta_t= 0.0062025 --*
| E(kin)+E(poten)= 3603.847 E(kin)= 2197.612 temperature= 3200.836 |
| E(poten)= 1406.2352924 grad= 12.9471697 ANGL= 37.0922600 |
| BOND= 1.4595098 CDIH= 130.4917566 HBDA= 0.4384319 |
| IMPR= 425.6519493 VDW= 0.0000000 eefxpot= -31.2666267 |
| hbond= 12.9388532 noe= 818.9995880 tDB= 10.4295703 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step= 71 ---- time= 0.40156 ---- delta_t= 0.0067117 --*
| E(kin)+E(poten)= 3547.308 E(kin)= 2204.108 temperature= 3210.296 |
| E(poten)= 1343.2006459 grad= 13.2097679 ANGL= 36.7067514 |
| BOND= 7.9112663 CDIH= 161.0402172 HBDA= 1.0670082 |
| IMPR= 379.4869920 VDW= 0.0000000 eefxpot= -31.0998471 |
| hbond= 10.2603972 noe= 767.4338297 tDB= 10.3940308 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 3162.50
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step= 0 ---- time= 0 ---- delta_t= 0.0067117 --*
| E(kin)+E(poten)= 3558.101 E(kin)= 2204.108 temperature= 3210.296 |
| E(poten)= 1353.9931339 grad= 13.2552555 ANGL= 36.8279421 |
| BOND= 7.9112663 CDIH= 161.0402172 HBDA= 1.0670082 |
| IMPR= 382.6430196 VDW= 0.0000000 eefxpot= -31.3584910 |
| hbond= 10.2603972 noe= 774.9462377 tDB= 10.6555366 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step= 70 ---- time= 0.40552 ---- delta_t= 0.0057508 --*
| E(kin)+E(poten)= 3510.357 E(kin)= 2151.933 temperature= 3134.303 |
| E(poten)= 1358.4248792 grad= 14.6676065 ANGL= 35.5650286 |
| BOND= 3.5943792 CDIH= 214.2881365 HBDA= 6.1764495 |
| IMPR= 375.7127596 VDW= 0.0000000 eefxpot= -31.4677354 |
| hbond= 7.1714992 noe= 736.7808557 tDB= 10.6035063 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 3150.00
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step= 0 ---- time= 0 ---- delta_t= 0.0057508 --*
| E(kin)+E(poten)= 3520.817 E(kin)= 2151.933 temperature= 3134.303 |
| E(poten)= 1368.8844381 grad= 14.7061325 ANGL= 35.6824457 |
| BOND= 3.5943792 CDIH= 214.2881365 HBDA= 6.1764495 |
| IMPR= 378.8377634 VDW= 0.0000000 eefxpot= -31.7294694 |
| hbond= 7.1714992 noe= 743.9929502 tDB= 10.8702838 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step= 70 ---- time= 0.4019 ---- delta_t= 0.0058584 --*
| E(kin)+E(poten)= 3498.213 E(kin)= 2149.575 temperature= 3130.869 |
| E(poten)= 1348.6384781 grad= 13.1160923 ANGL= 31.9900646 |
| BOND= 3.0026704 CDIH= 154.7077971 HBDA= 0.8943154 |
| IMPR= 390.2500843 VDW= 0.0000000 eefxpot= -8.6072686 |
| hbond= 10.9623703 noe= 754.6142998 tDB= 10.8241449 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 3137.50
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step= 0 ---- time= 0 ---- delta_t= 0.0058584 --*
| E(kin)+E(poten)= 3509.152 E(kin)= 2149.575 temperature= 3130.869 |
| E(poten)= 1359.5774503 grad= 13.1635018 ANGL= 32.0956741 |
| BOND= 3.0026704 CDIH= 154.7077971 HBDA= 0.8943154 |
| IMPR= 393.4958422 VDW= 0.0000000 eefxpot= -8.6788563 |
| hbond= 10.9623703 noe= 762.0011643 tDB= 11.0964729 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step= 68 ---- time= 0.40617 ---- delta_t= 0.0065825 --*
| E(kin)+E(poten)= 3540.172 E(kin)= 2137.864 temperature= 3113.813 |
| E(poten)= 1402.3074873 grad= 14.3082678 ANGL= 33.7072374 |
| BOND= 2.3078174 CDIH= 200.0867261 HBDA= 0.3178983 |
| IMPR= 459.8985723 VDW= 0.0000000 eefxpot= -52.0272339 |
| hbond= 8.4784489 noe= 738.2201362 tDB= 11.3178847 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 3125.00
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step= 0 ---- time= 0 ---- delta_t= 0.0065825 --*
| E(kin)+E(poten)= 3551.186 E(kin)= 2137.864 temperature= 3113.813 |
| E(poten)= 1413.3219454 grad= 14.3515856 ANGL= 33.8185251 |
| BOND= 2.3078174 CDIH= 200.0867261 HBDA= 0.3178983 |
| IMPR= 463.7235220 VDW= 0.0000000 eefxpot= -52.4599413 |
| hbond= 8.4784489 noe= 745.4463130 tDB= 11.6026360 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step= 65 ---- time= 0.40195 ---- delta_t= 0.0074121 --*
| E(kin)+E(poten)= 3536.129 E(kin)= 2145.721 temperature= 3125.256 |
| E(poten)= 1390.4074174 grad= 14.1312800 ANGL= 41.8354877 |
| BOND= 2.5747063 CDIH= 204.4966631 HBDA= 1.4426257 |
| IMPR= 420.4551691 VDW= 0.0000000 eefxpot= -40.4619966 |
| hbond= 32.8985518 noe= 715.6098893 tDB= 11.5563211 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 3112.50
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step= 0 ---- time= 0 ---- delta_t= 0.0074121 --*
| E(kin)+E(poten)= 3546.723 E(kin)= 2145.721 temperature= 3125.256 |
| E(poten)= 1401.0017456 grad= 14.1756803 ANGL= 41.9736023 |
| BOND= 2.5747063 CDIH= 204.4966631 HBDA= 1.4426257 |
| IMPR= 423.9520862 VDW= 0.0000000 eefxpot= -40.7985182 |
| hbond= 32.8985518 noe= 722.6149584 tDB= 11.8470701 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step= 68 ---- time= 0.4014 ---- delta_t= 0.0059506 --*
| E(kin)+E(poten)= 3455.436 E(kin)= 2134.442 temperature= 3108.829 |
| E(poten)= 1320.9937402 grad= 12.7716021 ANGL= 52.5392606 |
| BOND= 2.2191612 CDIH= 128.4518139 HBDA= 2.2150701 |
| IMPR= 434.7408070 VDW= 0.0000000 eefxpot= -58.1378615 |
| hbond= 6.4132362 noe= 740.8620027 tDB= 11.6902501 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 3100.00
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step= 0 ---- time= 0 ---- delta_t= 0.0059506 --*
| E(kin)+E(poten)= 3466.288 E(kin)= 2134.442 temperature= 3108.829 |
| E(poten)= 1331.8456707 grad= 12.8197634 ANGL= 52.7127108 |
| BOND= 2.2191612 CDIH= 128.4518139 HBDA= 2.2150701 |
| IMPR= 438.3566438 VDW= 0.0000000 eefxpot= -58.6214071 |
| hbond= 6.4132362 noe= 748.1140729 tDB= 11.9843690 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step= 70 ---- time= 0.40182 ---- delta_t= 0.0066661 --*
| E(kin)+E(poten)= 3489.308 E(kin)= 2115.959 temperature= 3081.908 |
| E(poten)= 1373.3484972 grad= 13.7994109 ANGL= 56.3816677 |
| BOND= 3.7372449 CDIH= 195.5434569 HBDA= 4.5622357 |
| IMPR= 345.8924423 VDW= 0.0000000 eefxpot= -11.8292772 |
| hbond= 11.7411196 noe= 755.2182909 tDB= 12.1013163 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 3087.50
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step= 0 ---- time= 0 ---- delta_t= 0.0066661 --*
| E(kin)+E(poten)= 3499.969 E(kin)= 2115.959 temperature= 3081.908 |
| E(poten)= 1384.0100171 grad= 13.8400302 ANGL= 56.5678121 |
| BOND= 3.7372449 CDIH= 195.5434569 HBDA= 4.5622357 |
| IMPR= 348.7691940 VDW= 0.0000000 eefxpot= -11.9276600 |
| hbond= 11.7411196 noe= 762.6108365 tDB= 12.4057773 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step= 71 ---- time= 0.40495 ---- delta_t= 0.0059841 --*
| E(kin)+E(poten)= 3513.780 E(kin)= 2123.138 temperature= 3092.363 |
| E(poten)= 1390.6423251 grad= 13.3058969 ANGL= 33.4102547 |
| BOND= 2.8833980 CDIH= 103.8479850 HBDA= 8.5434304 |
| IMPR= 491.1687790 VDW= 0.0000000 eefxpot= 4.1417935 |
| hbond= 4.0278776 noe= 730.1758213 tDB= 12.4429857 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 3075.00
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step= 0 ---- time= 0 ---- delta_t= 0.0059841 --*
| E(kin)+E(poten)= 3525.470 E(kin)= 2123.138 temperature= 3092.363 |
| E(poten)= 1402.3328199 grad= 13.3668158 ANGL= 33.5205555 |
| BOND= 2.8833980 CDIH= 103.8479850 HBDA= 8.5434304 |
| IMPR= 495.2537179 VDW= 0.0000000 eefxpot= 4.1762398 |
| hbond= 4.0278776 noe= 737.3235723 tDB= 12.7560434 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step= 75 ---- time= 0.40059 ---- delta_t= 0.0057703 --*
| E(kin)+E(poten)= 3515.017 E(kin)= 2115.799 temperature= 3081.674 |
| E(poten)= 1399.2181380 grad= 14.5141629 ANGL= 41.9212396 |
| BOND= 2.5230042 CDIH= 168.3325444 HBDA= 4.4497098 |
| IMPR= 454.6965168 VDW= 0.0000000 eefxpot= -19.9843763 |
| hbond= 5.6976684 noe= 728.8929892 tDB= 12.6888419 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 3062.50
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step= 0 ---- time= 0 ---- delta_t= 0.0057703 --*
| E(kin)+E(poten)= 3526.225 E(kin)= 2115.799 temperature= 3081.674 |
| E(poten)= 1410.4263913 grad= 14.5680461 ANGL= 42.0596423 |
| BOND= 2.5230042 CDIH= 168.3325444 HBDA= 4.4497098 |
| IMPR= 458.4784979 VDW= 0.0000000 eefxpot= -20.1505982 |
| hbond= 5.6976684 noe= 736.0278383 tDB= 13.0080841 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step= 69 ---- time= 0.40539 ---- delta_t= 0.0063231 --*
| E(kin)+E(poten)= 3420.856 E(kin)= 2111.191 temperature= 3074.963 |
| E(poten)= 1309.6645970 grad= 14.0054118 ANGL= 53.0183562 |
| BOND= 7.8778291 CDIH= 177.3923494 HBDA= 0.0000000 |
| IMPR= 431.8528459 VDW= 0.0000000 eefxpot= -77.5067733 |
| hbond= 4.8890191 noe= 699.1736215 tDB= 12.9673491 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 3050.00
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step= 0 ---- time= 0 ---- delta_t= 0.0063231 --*
| E(kin)+E(poten)= 3431.148 E(kin)= 2111.191 temperature= 3074.963 |
| E(poten)= 1319.9572320 grad= 14.0486885 ANGL= 53.1933986 |
| BOND= 7.8778291 CDIH= 177.3923494 HBDA= 0.0000000 |
| IMPR= 435.4446014 VDW= 0.0000000 eefxpot= -78.1514035 |
| hbond= 4.8890191 noe= 706.0178386 tDB= 13.2935992 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step= 68 ---- time= 0.4031 ---- delta_t= 0.0063652 --*
| E(kin)+E(poten)= 3465.920 E(kin)= 2099.081 temperature= 3057.325 |
| E(poten)= 1366.8394280 grad= 13.2185632 ANGL= 44.6853771 |
| BOND= 1.3587915 CDIH= 155.8652446 HBDA= 7.1068557 |
| IMPR= 414.9033798 VDW= 0.0000000 eefxpot= 12.7859190 |
| hbond= 9.1132215 noe= 707.6216877 tDB= 13.3989511 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 3037.50
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step= 0 ---- time= 0 ---- delta_t= 0.0063652 --*
| E(kin)+E(poten)= 3476.889 E(kin)= 2099.081 temperature= 3057.325 |
| E(poten)= 1377.8075863 grad= 13.2658630 ANGL= 44.8328986 |
| BOND= 1.3587915 CDIH= 155.8652446 HBDA= 7.1068557 |
| IMPR= 418.3540309 VDW= 0.0000000 eefxpot= 12.8922564 |
| hbond= 9.1132215 noe= 714.5482266 tDB= 13.7360605 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step= 65 ---- time= 0.4046 ---- delta_t= 0.0062493 --*
| E(kin)+E(poten)= 3458.060 E(kin)= 2099.301 temperature= 3057.646 |
| E(poten)= 1358.7586133 grad= 12.4290525 ANGL= 32.8409168 |
| BOND= 1.6723756 CDIH= 117.4986906 HBDA= 5.3637738 |
| IMPR= 405.3729772 VDW= 0.0000000 eefxpot= 20.8350835 |
| hbond= 18.6557321 noe= 742.8573063 tDB= 13.6617576 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 3025.00
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step= 0 ---- time= 0 ---- delta_t= 0.0062493 --*
| E(kin)+E(poten)= 3469.329 E(kin)= 2099.301 temperature= 3057.646 |
| E(poten)= 1370.0273491 grad= 12.4817397 ANGL= 32.9493424 |
| BOND= 1.6723756 CDIH= 117.4986906 HBDA= 5.3637738 |
| IMPR= 408.7446056 VDW= 0.0000000 eefxpot= 21.0083762 |
| hbond= 18.6557321 noe= 750.1289762 tDB= 14.0054767 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step= 74 ---- time= 0.40403 ---- delta_t= 0.0058354 --*
| E(kin)+E(poten)= 3503.085 E(kin)= 2084.721 temperature= 3036.410 |
| E(poten)= 1418.3633311 grad= 13.2219855 ANGL= 40.0419342 |
| BOND= 6.8427154 CDIH= 136.4491788 HBDA= 1.5841784 |
| IMPR= 476.3940191 VDW= 0.0000000 eefxpot= -57.1910003 |
| hbond= 11.5753050 noe= 788.6428832 tDB= 14.0241176 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 3012.50
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step= 0 ---- time= 0 ---- delta_t= 0.0058354 --*
| E(kin)+E(poten)= 3514.776 E(kin)= 2084.721 temperature= 3036.410 |
| E(poten)= 1430.0546336 grad= 13.2732396 ANGL= 40.1741319 |
| BOND= 6.8427154 CDIH= 136.4491788 HBDA= 1.5841784 |
| IMPR= 480.3560114 VDW= 0.0000000 eefxpot= -57.6666366 |
| hbond= 11.5753050 noe= 796.3627925 tDB= 14.3769569 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step= 66 ---- time= 0.40102 ---- delta_t= 0.0068349 --*
| E(kin)+E(poten)= 3335.785 E(kin)= 2040.052 temperature= 2971.349 |
| E(poten)= 1295.7330010 grad= 12.9903759 ANGL= 44.4811194 |
| BOND= 7.9384360 CDIH= 124.4399168 HBDA= 3.0596644 |
| IMPR= 403.2353874 VDW= 0.0000000 eefxpot= -47.0811571 |
| hbond= 0.7063531 noe= 744.5406354 tDB= 14.4126457 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 3000.00
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step= 0 ---- time= 0 ---- delta_t= 0.0068349 --*
| E(kin)+E(poten)= 3346.546 E(kin)= 2040.052 temperature= 2971.349 |
| E(poten)= 1306.4931128 grad= 13.0434257 ANGL= 44.6279690 |
| BOND= 7.9384360 CDIH= 124.4399168 HBDA= 3.0596644 |
| IMPR= 406.5893110 VDW= 0.0000000 eefxpot= -47.4727561 |
| hbond= 0.7063531 noe= 751.8289631 tDB= 14.7752556 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step= 68 ---- time= 0.40352 ---- delta_t= 0.0057648 --*
| E(kin)+E(poten)= 3300.587 E(kin)= 2075.467 temperature= 3022.931 |
| E(poten)= 1225.1200906 grad= 11.6949079 ANGL= 46.1945596 |
| BOND= 5.6243339 CDIH= 87.7684621 HBDA= 0.0000000 |
| IMPR= 394.1339031 VDW= 0.0000000 eefxpot= -39.9442194 |
| hbond= 3.6216860 noe= 712.9244881 tDB= 14.7968772 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 2987.50
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step= 0 ---- time= 0 ---- delta_t= 0.0057648 --*
| E(kin)+E(poten)= 3311.036 E(kin)= 2075.467 temperature= 3022.931 |
| E(poten)= 1235.5692660 grad= 11.7500702 ANGL= 46.3470702 |
| BOND= 5.6243339 CDIH= 87.7684621 HBDA= 0.0000000 |
| IMPR= 397.4119663 VDW= 0.0000000 eefxpot= -40.2764407 |
| hbond= 3.6216860 noe= 719.9030298 tDB= 15.1691584 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step= 67 ---- time= 0.40472 ---- delta_t= 0.0062518 --*
| E(kin)+E(poten)= 3336.316 E(kin)= 2042.070 temperature= 2974.288 |
| E(poten)= 1294.2463517 grad= 12.9432512 ANGL= 46.0506060 |
| BOND= 5.1898259 CDIH= 134.6561792 HBDA= 4.7679602 |
| IMPR= 393.1223667 VDW= 0.0000000 eefxpot= -45.2477837 |
| hbond= 1.2911357 noe= 739.2418882 tDB= 15.1741735 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 2975.00
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step= 0 ---- time= 0 ---- delta_t= 0.0062518 --*
| E(kin)+E(poten)= 3346.980 E(kin)= 2042.070 temperature= 2974.288 |
| E(poten)= 1304.9098001 grad= 12.9895418 ANGL= 46.2026339 |
| BOND= 5.1898259 CDIH= 134.6561792 HBDA= 4.7679602 |
| IMPR= 396.3919201 VDW= 0.0000000 eefxpot= -45.6241043 |
| hbond= 1.2911357 noe= 746.4783036 tDB= 15.5559459 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step= 74 ---- time= 0.40619 ---- delta_t= 0.0064615 --*
| E(kin)+E(poten)= 3362.947 E(kin)= 2049.452 temperature= 2985.040 |
| E(poten)= 1313.4941604 grad= 13.1641197 ANGL= 48.2493508 |
| BOND= 3.5431032 CDIH= 139.5185352 HBDA= 4.9267061 |
| IMPR= 401.6248906 VDW= 0.0000000 eefxpot= -23.0729096 |
| hbond= 19.7071380 noe= 703.4516877 tDB= 15.5456584 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 2962.50
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step= 0 ---- time= 0 ---- delta_t= 0.0064615 --*
| E(kin)+E(poten)= 3373.531 E(kin)= 2049.452 temperature= 2985.040 |
| E(poten)= 1324.0788070 grad= 13.2166701 ANGL= 48.4086490 |
| BOND= 3.5431032 CDIH= 139.5185352 HBDA= 4.9267061 |
| IMPR= 404.9651185 VDW= 0.0000000 eefxpot= -23.2648020 |
| hbond= 19.7071380 noe= 710.3375833 tDB= 15.9367757 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step= 70 ---- time= 0.40173 ---- delta_t= 0.0066371 --*
| E(kin)+E(poten)= 3236.968 E(kin)= 2034.561 temperature= 2963.351 |
| E(poten)= 1202.4065969 grad= 12.8516550 ANGL= 40.3223306 |
| BOND= 2.1077350 CDIH= 136.6262878 HBDA= 1.1271831 |
| IMPR= 373.5726116 VDW= 0.0000000 eefxpot= -68.2699440 |
| hbond= 14.7120338 noe= 686.3352361 tDB= 15.8731230 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 2950.00
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step= 0 ---- time= 0 ---- delta_t= 0.0066371 --*
| E(kin)+E(poten)= 3246.758 E(kin)= 2034.561 temperature= 2963.351 |
| E(poten)= 1212.1966645 grad= 12.9004265 ANGL= 40.4554478 |
| BOND= 2.1077350 CDIH= 136.6262878 HBDA= 1.1271831 |
| IMPR= 376.6798102 VDW= 0.0000000 eefxpot= -68.8377808 |
| hbond= 14.7120338 noe= 693.0534677 tDB= 16.2724799 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step= 69 ---- time= 0.4036 ---- delta_t= 0.0055794 --*
| E(kin)+E(poten)= 3282.502 E(kin)= 2033.171 temperature= 2961.326 |
| E(poten)= 1249.3308517 grad= 12.9329153 ANGL= 46.2598239 |
| BOND= 7.6475995 CDIH= 142.6931498 HBDA= 0.0000000 |
| IMPR= 355.7225754 VDW= 0.0000000 eefxpot= -41.5418967 |
| hbond= 14.3333664 noe= 707.9781587 tDB= 16.2380746 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 2937.50
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step= 0 ---- time= 0 ---- delta_t= 0.0055794 --*
| E(kin)+E(poten)= 3292.606 E(kin)= 2033.171 temperature= 2961.326 |
| E(poten)= 1259.4353913 grad= 12.9796727 ANGL= 46.4125504 |
| BOND= 7.6475995 CDIH= 142.6931498 HBDA= 0.0000000 |
| IMPR= 358.6811136 VDW= 0.0000000 eefxpot= -41.8873999 |
| hbond= 14.3333664 noe= 714.9083985 tDB= 16.6466129 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step= 70 ---- time= 0.40112 ---- delta_t= 0.0052554 --*
| E(kin)+E(poten)= 3287.693 E(kin)= 2014.750 temperature= 2934.496 |
| E(poten)= 1272.9431291 grad= 13.4815090 ANGL= 39.8926716 |
| BOND= 2.4403345 CDIH= 148.9691352 HBDA= 3.4413317 |
| IMPR= 383.8506324 VDW= 0.0000000 eefxpot= -54.8463786 |
| hbond= 9.0269790 noe= 723.5193568 tDB= 16.6490666 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 2925.00
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step= 0 ---- time= 0 ---- delta_t= 0.0052554 --*
| E(kin)+E(poten)= 3298.062 E(kin)= 2014.750 temperature= 2934.496 |
| E(poten)= 1283.3124568 grad= 13.5259573 ANGL= 40.0243735 |
| BOND= 2.4403345 CDIH= 148.9691352 HBDA= 3.4413317 |
| IMPR= 387.0429557 VDW= 0.0000000 eefxpot= -55.3025127 |
| hbond= 9.0269790 noe= 730.6019144 tDB= 17.0679456 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step= 81 ---- time= 0.40109 ---- delta_t= 0.0060013 --*
| E(kin)+E(poten)= 3251.332 E(kin)= 1998.629 temperature= 2911.016 |
| E(poten)= 1252.7023978 grad= 12.9775598 ANGL= 44.8339648 |
| BOND= 5.2949262 CDIH= 119.4711132 HBDA= 2.0754132 |
| IMPR= 423.0379978 VDW= 0.0000000 eefxpot= -130.2234157 |
| hbond= 3.6098326 noe= 767.3702770 tDB= 17.2322886 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 2912.50
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step= 0 ---- time= 0 ---- delta_t= 0.0060013 --*
| E(kin)+E(poten)= 3261.860 E(kin)= 1998.629 temperature= 2911.016 |
| E(poten)= 1263.2310530 grad= 13.0274388 ANGL= 44.9819841 |
| BOND= 5.2949262 CDIH= 119.4711132 HBDA= 2.0754132 |
| IMPR= 426.5566865 VDW= 0.0000000 eefxpot= -131.3065706 |
| hbond= 3.6098326 noe= 774.8818264 tDB= 17.6658413 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step= 77 ---- time= 0.40483 ---- delta_t= 0.0055035 --*
| E(kin)+E(poten)= 3320.924 E(kin)= 1992.153 temperature= 2901.583 |
| E(poten)= 1328.7714136 grad= 13.8953274 ANGL= 46.1065090 |
| BOND= 21.1173569 CDIH= 136.3233283 HBDA= 0.1898309 |
| IMPR= 442.8743738 VDW= 0.0000000 eefxpot= -110.2400176 |
| hbond= 6.9125484 noe= 767.8953004 tDB= 17.5921836 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 2900.00
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step= 0 ---- time= 0 ---- delta_t= 0.0055035 --*
| E(kin)+E(poten)= 3331.802 E(kin)= 1992.153 temperature= 2901.583 |
| E(poten)= 1339.6493966 grad= 13.9457222 ANGL= 46.2587321 |
| BOND= 21.1173569 CDIH= 136.3233283 HBDA= 0.1898309 |
| IMPR= 446.5576744 VDW= 0.0000000 eefxpot= -111.1568626 |
| hbond= 6.9125484 noe= 775.4119953 tDB= 18.0347928 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step= 75 ---- time= 0.40344 ---- delta_t= 0.0064311 --*
| E(kin)+E(poten)= 3368.723 E(kin)= 1990.833 temperature= 2899.661 |
| E(poten)= 1377.8894371 grad= 12.8409688 ANGL= 34.7158389 |
| BOND= 3.8399918 CDIH= 129.5342949 HBDA= 0.3549266 |
| IMPR= 412.3809066 VDW= 0.0000000 eefxpot= -34.9734959 |
| hbond= 8.1131597 noe= 805.9987446 tDB= 17.9250700 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 2887.50
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step= 0 ---- time= 0 ---- delta_t= 0.0064311 --*
| E(kin)+E(poten)= 3380.317 E(kin)= 1990.833 temperature= 2899.661 |
| E(poten)= 1389.4835327 grad= 12.8916023 ANGL= 34.8304484 |
| BOND= 3.8399918 CDIH= 129.5342949 HBDA= 0.3549266 |
| IMPR= 415.8105744 VDW= 0.0000000 eefxpot= -35.2643616 |
| hbond= 8.1131597 noe= 813.8884450 tDB= 18.3760535 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step= 77 ---- time= 0.40247 ---- delta_t= 0.0053185 --*
| E(kin)+E(poten)= 3381.268 E(kin)= 1966.202 temperature= 2863.786 |
| E(poten)= 1415.0658550 grad= 15.4720252 ANGL= 68.8918973 |
| BOND= 5.0084580 CDIH= 187.0941988 HBDA= 2.7284659 |
| IMPR= 471.0598344 VDW= 0.0000000 eefxpot= -145.5357400 |
| hbond= 1.3236534 noe= 806.0159432 tDB= 18.4791441 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 2875.00
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step= 0 ---- time= 0 ---- delta_t= 0.0053185 --*
| E(kin)+E(poten)= 3392.558 E(kin)= 1966.202 temperature= 2863.786 |
| E(poten)= 1426.3558946 grad= 15.5264837 ANGL= 69.1193334 |
| BOND= 5.0084580 CDIH= 187.0941988 HBDA= 2.7284659 |
| IMPR= 474.9778539 VDW= 0.0000000 eefxpot= -146.7462272 |
| hbond= 1.3236534 noe= 813.9060925 tDB= 18.9440659 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step= 75 ---- time= 0.40112 ---- delta_t= 0.0058138 --*
| E(kin)+E(poten)= 3208.720 E(kin)= 1976.848 temperature= 2879.291 |
| E(poten)= 1231.8721224 grad= 14.4542984 ANGL= 54.6461248 |
| BOND= 5.9463895 CDIH= 145.3264579 HBDA= 0.2343273 |
| IMPR= 378.1717766 VDW= 0.0000000 eefxpot= -93.0269151 |
| hbond= 9.9389920 noe= 711.6318838 tDB= 19.0030856 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 2862.50
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step= 0 ---- time= 0 ---- delta_t= 0.0058138 --*
| E(kin)+E(poten)= 3218.716 E(kin)= 1976.848 temperature= 2879.291 |
| E(poten)= 1241.8679718 grad= 14.5113239 ANGL= 54.8265395 |
| BOND= 5.9463895 CDIH= 145.3264579 HBDA= 0.2343273 |
| IMPR= 381.3170013 VDW= 0.0000000 eefxpot= -93.8006126 |
| hbond= 9.9389920 noe= 718.5976864 tDB= 19.4811905 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step= 66 ---- time= 0.40207 ---- delta_t= 0.0065927 --*
| E(kin)+E(poten)= 3219.403 E(kin)= 1974.531 temperature= 2875.917 |
| E(poten)= 1244.8720670 grad= 13.9486329 ANGL= 37.7995718 |
| BOND= 12.8975533 CDIH= 150.8862636 HBDA= 0.0549164 |
| IMPR= 404.2687825 VDW= 0.0000000 eefxpot= -26.7444598 |
| hbond= 7.0553709 noe= 639.3229886 tDB= 19.3310797 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 2850.00
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step= 0 ---- time= 0 ---- delta_t= 0.0065927 --*
| E(kin)+E(poten)= 3229.413 E(kin)= 1974.531 temperature= 2875.917 |
| E(poten)= 1254.8813648 grad= 13.9985675 ANGL= 37.9243641 |
| BOND= 12.8975533 CDIH= 150.8862636 HBDA= 0.0549164 |
| IMPR= 407.6311440 VDW= 0.0000000 eefxpot= -26.9668973 |
| hbond= 7.0553709 noe= 645.5812139 tDB= 19.8174359 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step= 74 ---- time= 0.40539 ---- delta_t= 0.0063169 --*
| E(kin)+E(poten)= 3061.673 E(kin)= 1918.720 temperature= 2794.627 |
| E(poten)= 1142.9530796 grad= 14.4272016 ANGL= 62.4633815 |
| BOND= 4.6214273 CDIH= 182.8275487 HBDA= 0.4751946 |
| IMPR= 366.5689291 VDW= 0.0000000 eefxpot= -112.5360920 |
| hbond= 1.8998340 noe= 616.7593348 tDB= 19.8735216 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 2837.50
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step= 0 ---- time= 0 ---- delta_t= 0.0063169 --*
| E(kin)+E(poten)= 3070.529 E(kin)= 1918.720 temperature= 2794.627 |
| E(poten)= 1151.8094087 grad= 14.4744713 ANGL= 62.6696051 |
| BOND= 4.6214273 CDIH= 182.8275487 HBDA= 0.4751946 |
| IMPR= 369.6176077 VDW= 0.0000000 eefxpot= -113.4720315 |
| hbond= 1.8998340 noe= 622.7966965 tDB= 20.3735264 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step= 68 ---- time= 0.40517 ---- delta_t= 0.0068657 --*
| E(kin)+E(poten)= 3145.689 E(kin)= 1985.848 temperature= 2892.401 |
| E(poten)= 1159.8404597 grad= 14.3057703 ANGL= 40.8469013 |
| BOND= 1.4076437 CDIH= 167.2535666 HBDA= 0.6521726 |
| IMPR= 520.1689993 VDW= 0.0000000 eefxpot= -212.3389912 |
| hbond= 0.5378640 noe= 621.0455922 tDB= 20.2667111 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 2825.00
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step= 0 ---- time= 0 ---- delta_t= 0.0068657 --*
| E(kin)+E(poten)= 3154.973 E(kin)= 1985.848 temperature= 2892.401 |
| E(poten)= 1169.1247940 grad= 14.3615413 ANGL= 40.9817514 |
| BOND= 1.4076437 CDIH= 167.2535666 HBDA= 0.6521726 |
| IMPR= 524.4953376 VDW= 0.0000000 eefxpot= -214.1050525 |
| hbond= 0.5378640 noe= 627.1249041 tDB= 20.7766064 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step= 67 ---- time= 0.4046 ---- delta_t= 0.0066175 --*
| E(kin)+E(poten)= 3134.506 E(kin)= 1948.093 temperature= 2837.409 |
| E(poten)= 1186.4128463 grad= 13.7667880 ANGL= 58.5323302 |
| BOND= 2.7732651 CDIH= 144.1112686 HBDA= 0.4055000 |
| IMPR= 432.9748675 VDW= 0.0000000 eefxpot= -107.3729437 |
| hbond= 1.2406467 noe= 632.7980079 tDB= 20.9499042 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 2812.50
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step= 0 ---- time= 0 ---- delta_t= 0.0066175 --*
| E(kin)+E(poten)= 3144.128 E(kin)= 1948.093 temperature= 2837.409 |
| E(poten)= 1196.0355359 grad= 13.8226304 ANGL= 58.7255794 |
| BOND= 2.7732651 CDIH= 144.1112686 HBDA= 0.4055000 |
| IMPR= 436.5759137 VDW= 0.0000000 eefxpot= -108.2659631 |
| hbond= 1.2406467 noe= 638.9923338 tDB= 21.4769919 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step= 70 ---- time= 0.40185 ---- delta_t= 0.0062097 --*
| E(kin)+E(poten)= 3161.327 E(kin)= 1949.730 temperature= 2839.794 |
| E(poten)= 1211.5968546 grad= 14.2165065 ANGL= 39.9071564 |
| BOND= 11.2240318 CDIH= 156.8336700 HBDA= 7.1246915 |
| IMPR= 395.5469354 VDW= 0.0000000 eefxpot= -108.8697826 |
| hbond= 3.0784155 noe= 685.4036056 tDB= 21.3481309 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 2800.00
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step= 0 ---- time= 0 ---- delta_t= 0.0062097 --*
| E(kin)+E(poten)= 3171.090 E(kin)= 1949.730 temperature= 2839.794 |
| E(poten)= 1221.3593548 grad= 14.2669544 ANGL= 40.0389040 |
| BOND= 11.2240318 CDIH= 156.8336700 HBDA= 7.1246915 |
| IMPR= 398.8368978 VDW= 0.0000000 eefxpot= -109.7753072 |
| hbond= 3.0784155 noe= 692.1128179 tDB= 21.8852334 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step= 72 ---- time= 0.40001 ---- delta_t= 0.0054662 --*
| E(kin)+E(poten)= 3198.924 E(kin)= 1901.559 temperature= 2769.633 |
| E(poten)= 1297.3649149 grad= 14.3840705 ANGL= 45.1522096 |
| BOND= 1.9259116 CDIH= 197.7355521 HBDA= 0.0000000 |
| IMPR= 416.8033207 VDW= 0.0000000 eefxpot= -68.0671064 |
| hbond= 5.7735015 noe= 676.0679292 tDB= 21.9735966 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 2787.50
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step= 0 ---- time= 0 ---- delta_t= 0.0054662 --*
| E(kin)+E(poten)= 3209.144 E(kin)= 1901.559 temperature= 2769.633 |
| E(poten)= 1307.5851348 grad= 14.4376080 ANGL= 45.3012798 |
| BOND= 1.9259116 CDIH= 197.7355521 HBDA= 0.0000000 |
| IMPR= 420.2697947 VDW= 0.0000000 eefxpot= -68.6332076 |
| hbond= 5.7735015 noe= 682.6858629 tDB= 22.5264399 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step= 70 ---- time= 0.40412 ---- delta_t= 0.0058552 --*
| E(kin)+E(poten)= 3103.946 E(kin)= 1918.061 temperature= 2793.668 |
| E(poten)= 1185.8852000 grad= 14.1424167 ANGL= 38.0748409 |
| BOND= 3.2822408 CDIH= 197.3813958 HBDA= 4.0304896 |
| IMPR= 355.1307792 VDW= 0.0000000 eefxpot= -89.7534292 |
| hbond= 3.3433832 noe= 651.8566975 tDB= 22.5388022 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 2775.00
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step= 0 ---- time= 0 ---- delta_t= 0.0058552 --*
| E(kin)+E(poten)= 3113.227 E(kin)= 1918.061 temperature= 2793.668 |
| E(poten)= 1195.1660274 grad= 14.1849092 ANGL= 38.2005417 |
| BOND= 3.2822408 CDIH= 197.3813958 HBDA= 4.0304896 |
| IMPR= 358.0845581 VDW= 0.0000000 eefxpot= -90.4999479 |
| hbond= 3.3433832 noe= 658.2375040 tDB= 23.1058621 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step= 64 ---- time= 0.40607 ---- delta_t= 0.0065373 --*
| E(kin)+E(poten)= 3073.407 E(kin)= 1918.173 temperature= 2793.831 |
| E(poten)= 1155.2341365 grad= 13.2973629 ANGL= 54.9532308 |
| BOND= 7.2967960 CDIH= 115.3477211 HBDA= 9.1917725 |
| IMPR= 374.8782554 VDW= 0.0000000 eefxpot= -99.2415086 |
| hbond= 8.7841018 noe= 661.2117050 tDB= 22.8120624 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 2762.50
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step= 0 ---- time= 0 ---- delta_t= 0.0065373 --*
| E(kin)+E(poten)= 3082.928 E(kin)= 1918.173 temperature= 2793.831 |
| E(poten)= 1164.7545220 grad= 13.3553080 ANGL= 55.1346587 |
| BOND= 7.2967960 CDIH= 115.3477211 HBDA= 9.1917725 |
| IMPR= 377.9960690 VDW= 0.0000000 eefxpot= -100.0668873 |
| hbond= 8.7841018 noe= 667.6842911 tDB= 23.3859990 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step= 64 ---- time= 0.40706 ---- delta_t= 0.0075015 --*
| E(kin)+E(poten)= 3237.561 E(kin)= 1903.936 temperature= 2773.095 |
| E(poten)= 1333.6247094 grad= 13.7873802 ANGL= 33.2437771 |
| BOND= 9.8497990 CDIH= 193.0800341 HBDA= 0.1515439 |
| IMPR= 462.2248451 VDW= 0.0000000 eefxpot= -97.8205068 |
| hbond= 7.1843876 noe= 702.2772770 tDB= 23.4335523 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 2750.00
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step= 0 ---- time= 0 ---- delta_t= 0.0075015 --*
| E(kin)+E(poten)= 3248.165 E(kin)= 1903.936 temperature= 2773.095 |
| E(poten)= 1344.2291116 grad= 13.8383515 ANGL= 33.3535259 |
| BOND= 9.8497990 CDIH= 193.0800341 HBDA= 0.1515439 |
| IMPR= 466.0691576 VDW= 0.0000000 eefxpot= -98.6340775 |
| hbond= 7.1843876 noe= 709.1516176 tDB= 24.0231233 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step= 67 ---- time= 0.40128 ---- delta_t= 0.0067099 --*
| E(kin)+E(poten)= 3289.238 E(kin)= 1880.675 temperature= 2739.215 |
| E(poten)= 1408.5626360 grad= 15.6038197 ANGL= 58.3762150 |
| BOND= 11.0417999 CDIH= 176.8187463 HBDA= 0.0000000 |
| IMPR= 477.5612667 VDW= 0.0000000 eefxpot= -51.5064206 |
| hbond= 1.1244477 noe= 711.0374499 tDB= 24.1091312 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 2737.50
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step= 0 ---- time= 0 ---- delta_t= 0.0067099 --*
| E(kin)+E(poten)= 3300.541 E(kin)= 1880.675 temperature= 2739.215 |
| E(poten)= 1419.8656835 grad= 15.6644224 ANGL= 58.5689469 |
| BOND= 11.0417999 CDIH= 176.8187463 HBDA= 0.0000000 |
| IMPR= 481.5332011 VDW= 0.0000000 eefxpot= -51.9348057 |
| hbond= 1.1244477 noe= 717.9976460 tDB= 24.7157013 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step= 63 ---- time= 0.40163 ---- delta_t= 0.0061248 --*
| E(kin)+E(poten)= 3077.086 E(kin)= 1879.885 temperature= 2738.064 |
| E(poten)= 1197.2010650 grad= 13.4114309 ANGL= 30.3526306 |
| BOND= 8.0146417 CDIH= 175.0159864 HBDA= 3.5690048 |
| IMPR= 374.5838583 VDW= 0.0000000 eefxpot= -124.0513889 |
| hbond= 6.3838898 noe= 698.5224147 tDB= 24.8100275 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 2725.00
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step= 0 ---- time= 0 ---- delta_t= 0.0061248 --*
| E(kin)+E(poten)= 3086.732 E(kin)= 1879.885 temperature= 2738.064 |
| E(poten)= 1206.8469572 grad= 13.4571850 ANGL= 30.4528405 |
| BOND= 8.0146417 CDIH= 175.0159864 HBDA= 3.5690048 |
| IMPR= 377.6993842 VDW= 0.0000000 eefxpot= -125.0831614 |
| hbond= 6.3838898 noe= 705.3601401 tDB= 25.4342310 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step= 71 ---- time= 0.40272 ---- delta_t= 0.0072582 --*
| E(kin)+E(poten)= 3119.490 E(kin)= 1850.596 temperature= 2695.404 |
| E(poten)= 1268.8945048 grad= 14.7218817 ANGL= 58.6602480 |
| BOND= 12.5956168 CDIH= 199.2114026 HBDA= 1.8428214 |
| IMPR= 339.9416398 VDW= 0.0000000 eefxpot= -129.6466892 |
| hbond= 6.4825485 noe= 754.1064761 tDB= 25.7004409 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 2712.50
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step= 0 ---- time= 0 ---- delta_t= 0.0072582 --*
| E(kin)+E(poten)= 3129.461 E(kin)= 1850.596 temperature= 2695.404 |
| E(poten)= 1278.8655591 grad= 14.7661517 ANGL= 58.8539004 |
| BOND= 12.5956168 CDIH= 199.2114026 HBDA= 1.8428214 |
| IMPR= 342.7689031 VDW= 0.0000000 eefxpot= -130.7249488 |
| hbond= 6.4825485 noe= 761.4882678 tDB= 26.3470474 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step= 74 ---- time= 0.40555 ---- delta_t= 0.0072975 --*
| E(kin)+E(poten)= 3072.107 E(kin)= 1856.200 temperature= 2703.567 |
| E(poten)= 1215.9071714 grad= 13.6531080 ANGL= 40.7386348 |
| BOND= 2.3023215 CDIH= 176.8581844 HBDA= 0.3565396 |
| IMPR= 317.8239413 VDW= 0.0000000 eefxpot= -100.1470874 |
| hbond= 6.9450811 noe= 744.8464129 tDB= 26.1831432 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 2700.00
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step= 0 ---- time= 0 ---- delta_t= 0.0072975 --*
| E(kin)+E(poten)= 3082.002 E(kin)= 1856.200 temperature= 2703.567 |
| E(poten)= 1225.8021045 grad= 13.7055628 ANGL= 40.8731360 |
| BOND= 2.3023215 CDIH= 176.8581844 HBDA= 0.3565396 |
| IMPR= 320.4673298 VDW= 0.0000000 eefxpot= -100.9800254 |
| hbond= 6.9450811 noe= 752.1376453 tDB= 26.8418923 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step= 65 ---- time= 0.40062 ---- delta_t= 0.0056449 --*
| E(kin)+E(poten)= 3158.964 E(kin)= 1884.285 temperature= 2744.473 |
| E(poten)= 1274.6782837 grad= 13.1029253 ANGL= 47.9946584 |
| BOND= 7.7017744 CDIH= 125.9673607 HBDA= 4.5020842 |
| IMPR= 397.4838093 VDW= 0.0000000 eefxpot= -110.1931608 |
| hbond= 10.4048703 noe= 763.8414315 tDB= 26.9754556 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 2687.50
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step= 0 ---- time= 0 ---- delta_t= 0.0056449 --*
| E(kin)+E(poten)= 3169.667 E(kin)= 1884.285 temperature= 2744.473 |
| E(poten)= 1285.3817302 grad= 13.1595713 ANGL= 48.1531094 |
| BOND= 7.7017744 CDIH= 125.9673607 HBDA= 4.5020842 |
| IMPR= 400.7896085 VDW= 0.0000000 eefxpot= -111.1096169 |
| hbond= 10.4048703 noe= 771.3183964 tDB= 27.6541432 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step= 74 ---- time= 0.40371 ---- delta_t= 0.0050331 --*
| E(kin)+E(poten)= 3070.174 E(kin)= 1809.122 temperature= 2634.998 |
| E(poten)= 1261.0521158 grad= 14.6846084 ANGL= 55.5026653 |
| BOND= 1.7773449 CDIH= 190.7246656 HBDA= 0.1194946 |
| IMPR= 395.3781416 VDW= 0.0000000 eefxpot= -127.1991911 |
| hbond= 3.3196834 noe= 713.8690086 tDB= 27.5603029 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 2675.00
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step= 0 ---- time= 0 ---- delta_t= 0.0050331 --*
| E(kin)+E(poten)= 3080.269 E(kin)= 1809.122 temperature= 2634.998 |
| E(poten)= 1271.1471351 grad= 14.7368494 ANGL= 55.6859052 |
| BOND= 1.7773449 CDIH= 190.7246656 HBDA= 0.1194946 |
| IMPR= 398.6665380 VDW= 0.0000000 eefxpot= -128.2571185 |
| hbond= 3.3196834 noe= 720.8569137 tDB= 28.2537082 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step= 73 ---- time= 0.40324 ---- delta_t= 0.0059779 --*
| E(kin)+E(poten)= 3053.739 E(kin)= 1858.201 temperature= 2706.482 |
| E(poten)= 1195.5378661 grad= 13.1658571 ANGL= 27.9769055 |
| BOND= 2.2656422 CDIH= 156.6202698 HBDA= 0.3416606 |
| IMPR= 387.0761809 VDW= 0.0000000 eefxpot= -121.1089065 |
| hbond= 3.9353185 noe= 710.3018188 tDB= 28.1289763 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 2662.50
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step= 0 ---- time= 0 ---- delta_t= 0.0059779 --*
| E(kin)+E(poten)= 3063.705 E(kin)= 1858.201 temperature= 2706.482 |
| E(poten)= 1205.5030687 grad= 13.2184182 ANGL= 28.0692701 |
| BOND= 2.2656422 CDIH= 156.6202698 HBDA= 0.3416606 |
| IMPR= 390.2956388 VDW= 0.0000000 eefxpot= -122.1162147 |
| hbond= 3.9353185 noe= 717.2548110 tDB= 28.8366724 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step= 66 ---- time= 0.40457 ---- delta_t= 0.0060386 --*
| E(kin)+E(poten)= 3008.884 E(kin)= 1839.385 temperature= 2679.075 |
| E(poten)= 1169.4995999 grad= 13.6687711 ANGL= 53.4303239 |
| BOND= 4.8239445 CDIH= 164.9053196 HBDA= 0.8134731 |
| IMPR= 360.4917488 VDW= 0.0000000 eefxpot= -110.8752984 |
| hbond= 26.2182706 noe= 640.6061212 tDB= 29.0856966 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 2650.00
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step= 0 ---- time= 0 ---- delta_t= 0.0060386 --*
| E(kin)+E(poten)= 3018.139 E(kin)= 1839.385 temperature= 2679.075 |
| E(poten)= 1178.7546931 grad= 13.7220163 ANGL= 53.6067199 |
| BOND= 4.8239445 CDIH= 164.9053196 HBDA= 0.8134731 |
| IMPR= 363.4899897 VDW= 0.0000000 eefxpot= -111.7974578 |
| hbond= 26.2182706 noe= 646.8769597 tDB= 29.8174739 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step= 76 ---- time= 0.4013 ---- delta_t= 0.0052904 --*
| E(kin)+E(poten)= 3061.247 E(kin)= 1797.141 temperature= 2617.547 |
| E(poten)= 1264.1056818 grad= 15.4606384 ANGL= 52.1246643 |
| BOND= 19.8801784 CDIH= 174.2699418 HBDA= 3.2978570 |
| IMPR= 447.4694403 VDW= 0.0000000 eefxpot= -101.7698975 |
| hbond= 5.3685980 noe= 633.8784971 tDB= 29.5864025 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 2637.50
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step= 0 ---- time= 0 ---- delta_t= 0.0052904 --*
| E(kin)+E(poten)= 3071.243 E(kin)= 1797.141 temperature= 2617.547 |
| E(poten)= 1274.1020693 grad= 15.5196642 ANGL= 52.2967563 |
| BOND= 19.8801784 CDIH= 174.2699418 HBDA= 3.2978570 |
| IMPR= 451.1909574 VDW= 0.0000000 eefxpot= -102.6162981 |
| hbond= 5.3685980 noe= 640.0833025 tDB= 30.3307761 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step= 67 ---- time= 0.40252 ---- delta_t= 0.0064334 --*
| E(kin)+E(poten)= 2988.995 E(kin)= 1817.284 temperature= 2646.886 |
| E(poten)= 1171.7107716 grad= 14.5449243 ANGL= 29.9208384 |
| BOND= 17.1019813 CDIH= 152.7955008 HBDA= 0.7216833 |
| IMPR= 396.0495701 VDW= 0.0000000 eefxpot= -97.0938949 |
| hbond= 3.4507690 noe= 638.5786816 tDB= 30.1856421 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 2625.00
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step= 0 ---- time= 0 ---- delta_t= 0.0064334 --*
| E(kin)+E(poten)= 2998.591 E(kin)= 1817.284 temperature= 2646.886 |
| E(poten)= 1181.3064824 grad= 14.6011762 ANGL= 30.0196201 |
| BOND= 17.1019813 CDIH= 152.7955008 HBDA= 0.7216833 |
| IMPR= 399.3435536 VDW= 0.0000000 eefxpot= -97.9014344 |
| hbond= 3.4507690 noe= 644.8297130 tDB= 30.9450958 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step= 66 ---- time= 0.40643 ---- delta_t= 0.0079465 --*
| E(kin)+E(poten)= 3033.456 E(kin)= 1805.741 temperature= 2630.073 |
| E(poten)= 1227.7153310 grad= 13.7595312 ANGL= 63.5624871 |
| BOND= 6.6975184 CDIH= 155.2180035 HBDA= 4.6955025 |
| IMPR= 376.2707804 VDW= 0.0000000 eefxpot= -83.4753558 |
| hbond= 37.3645514 noe= 636.1911968 tDB= 31.1906468 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 2612.50
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step= 0 ---- time= 0 ---- delta_t= 0.0079465 --*
| E(kin)+E(poten)= 3043.113 E(kin)= 1805.741 temperature= 2630.073 |
| E(poten)= 1237.3726415 grad= 13.8200475 ANGL= 63.7723253 |
| BOND= 6.6975184 CDIH= 155.2180035 HBDA= 4.6955025 |
| IMPR= 379.4003665 VDW= 0.0000000 eefxpot= -84.1696519 |
| hbond= 37.3645514 noe= 642.4186435 tDB= 31.9753823 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step= 66 ---- time= 0.40466 ---- delta_t= 0.0070099 --*
| E(kin)+E(poten)= 3049.816 E(kin)= 1757.828 temperature= 2560.288 |
| E(poten)= 1291.9874249 grad= 14.6481680 ANGL= 42.5726942 |
| BOND= 1.4074397 CDIH= 180.9655841 HBDA= 0.3855403 |
| IMPR= 441.6026560 VDW= 0.0000000 eefxpot= -104.7355899 |
| hbond= 10.3039043 noe= 687.4594971 tDB= 32.0256990 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 2600.00
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step= 0 ---- time= 0 ---- delta_t= 0.0070099 --*
| E(kin)+E(poten)= 3060.293 E(kin)= 1757.828 temperature= 2560.288 |
| E(poten)= 1302.4649500 grad= 14.7090319 ANGL= 42.7132483 |
| BOND= 1.4074397 CDIH= 180.9655841 HBDA= 0.3855403 |
| IMPR= 445.2755021 VDW= 0.0000000 eefxpot= -105.6066845 |
| hbond= 10.3039043 noe= 694.1889668 tDB= 32.8314489 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step= 67 ---- time= 0.40411 ---- delta_t= 0.0066109 --*
| E(kin)+E(poten)= 3015.129 E(kin)= 1790.664 temperature= 2608.113 |
| E(poten)= 1224.4650526 grad= 14.0301658 ANGL= 43.3584510 |
| BOND= 7.6626872 CDIH= 121.3997262 HBDA= 3.3737771 |
| IMPR= 431.6007582 VDW= 0.0000000 eefxpot= -118.5524474 |
| hbond= 9.8026373 noe= 693.1279645 tDB= 32.6914986 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 2587.50
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step= 0 ---- time= 0 ---- delta_t= 0.0066109 --*
| E(kin)+E(poten)= 3025.483 E(kin)= 1790.664 temperature= 2608.113 |
| E(poten)= 1234.8190655 grad= 14.0979785 ANGL= 43.5015984 |
| BOND= 7.6626872 CDIH= 121.3997262 HBDA= 3.3737771 |
| IMPR= 435.1902873 VDW= 0.0000000 eefxpot= -119.5384222 |
| hbond= 9.8026373 noe= 699.9128008 tDB= 33.5139735 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step= 67 ---- time= 0.40358 ---- delta_t= 0.0065069 --*
| E(kin)+E(poten)= 3013.437 E(kin)= 1778.719 temperature= 2590.715 |
| E(poten)= 1234.7187234 grad= 14.8372972 ANGL= 49.1550578 |
| BOND= 2.2247405 CDIH= 184.6494928 HBDA= 0.0000000 |
| IMPR= 443.7712031 VDW= 0.0000000 eefxpot= -127.6106432 |
| hbond= 6.2781774 noe= 642.7787320 tDB= 33.4719631 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 2575.00
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step= 0 ---- time= 0 ---- delta_t= 0.0065069 --*
| E(kin)+E(poten)= 3023.363 E(kin)= 1778.719 temperature= 2590.715 |
| E(poten)= 1244.6447386 grad= 14.9045854 ANGL= 49.3173400 |
| BOND= 2.2247405 CDIH= 184.6494928 HBDA= 0.0000000 |
| IMPR= 447.4620541 VDW= 0.0000000 eefxpot= -128.6719826 |
| hbond= 6.2781774 noe= 649.0708022 tDB= 34.3141143 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step= 60 ---- time= 0.4015 ---- delta_t= 0.0079495 --*
| E(kin)+E(poten)= 2917.738 E(kin)= 1801.248 temperature= 2623.529 |
| E(poten)= 1116.4899971 grad= 14.2872668 ANGL= 46.4485423 |
| BOND= 2.6174116 CDIH= 157.7554456 HBDA= 0.2430938 |
| IMPR= 402.2915089 VDW= 0.0000000 eefxpot= -137.8255682 |
| hbond= 6.5824384 noe= 604.0952914 tDB= 34.2818333 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 2562.50
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step= 0 ---- time= 0 ---- delta_t= 0.0079495 --*
| E(kin)+E(poten)= 2926.867 E(kin)= 1801.248 temperature= 2623.529 |
| E(poten)= 1125.6188394 grad= 14.3469350 ANGL= 46.6018849 |
| BOND= 2.6174116 CDIH= 157.7554456 HBDA= 0.2430938 |
| IMPR= 405.6374542 VDW= 0.0000000 eefxpot= -138.9718932 |
| hbond= 6.5824384 noe= 610.0086607 tDB= 35.1443434 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step= 65 ---- time= 0.40454 ---- delta_t= 0.0072093 --*
| E(kin)+E(poten)= 2947.535 E(kin)= 1785.920 temperature= 2601.203 |
| E(poten)= 1161.6158986 grad= 13.8043707 ANGL= 36.8039296 |
| BOND= 4.6767834 CDIH= 151.6421300 HBDA= 0.9396884 |
| IMPR= 431.9090495 VDW= 0.0000000 eefxpot= -165.9831002 |
| hbond= 3.5458717 noe= 663.2936760 tDB= 34.7878701 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 2550.00
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step= 0 ---- time= 0 ---- delta_t= 0.0072093 --*
| E(kin)+E(poten)= 2957.237 E(kin)= 1785.920 temperature= 2601.203 |
| E(poten)= 1171.3171570 grad= 13.8646415 ANGL= 36.9254418 |
| BOND= 4.6767834 CDIH= 151.6421300 HBDA= 0.9396884 |
| IMPR= 435.5011711 VDW= 0.0000000 eefxpot= -167.3635563 |
| hbond= 3.5458717 noe= 669.7865189 tDB= 35.6631080 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step= 67 ---- time= 0.40138 ---- delta_t= 0.007078 --*
| E(kin)+E(poten)= 2909.888 E(kin)= 1710.330 temperature= 2491.106 |
| E(poten)= 1199.5573628 grad= 16.3400844 ANGL= 51.1424621 |
| BOND= 31.0428752 CDIH= 184.5909002 HBDA= 0.1406916 |
| IMPR= 380.7502631 VDW= 0.0000000 eefxpot= -121.0838246 |
| hbond= 0.0721310 noe= 636.5773599 tDB= 36.3245041 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 2537.50
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step= 0 ---- time= 0 ---- delta_t= 0.007078 --*
| E(kin)+E(poten)= 2919.361 E(kin)= 1710.330 temperature= 2491.106 |
| E(poten)= 1209.0312186 grad= 16.3975062 ANGL= 51.3113063 |
| BOND= 31.0428752 CDIH= 184.5909002 HBDA= 0.1406916 |
| IMPR= 383.9171613 VDW= 0.0000000 eefxpot= -122.0909418 |
| hbond= 0.0721310 noe= 642.8086968 tDB= 37.2383979 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step= 64 ---- time= 0.40487 ---- delta_t= 0.0062956 --*
| E(kin)+E(poten)= 2974.618 E(kin)= 1756.385 temperature= 2558.185 |
| E(poten)= 1218.2330381 grad= 15.7797624 ANGL= 38.8856707 |
| BOND= 8.2454275 CDIH= 253.2990131 HBDA= 4.0785902 |
| IMPR= 409.6955689 VDW= 0.0000000 eefxpot= -229.9992739 |
| hbond= 3.5635217 noe= 693.5549117 tDB= 36.9096083 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 2525.00
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step= 0 ---- time= 0 ---- delta_t= 0.0062956 --*
| E(kin)+E(poten)= 2983.958 E(kin)= 1756.385 temperature= 2558.185 |
| E(poten)= 1227.5735373 grad= 15.8261547 ANGL= 39.0140496 |
| BOND= 8.2454275 CDIH= 253.2990131 HBDA= 4.0785902 |
| IMPR= 413.1030409 VDW= 0.0000000 eefxpot= -231.9121970 |
| hbond= 3.5635217 noe= 700.3438600 tDB= 37.8382312 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step= 66 ---- time= 0.40172 ---- delta_t= 0.0052846 --*
| E(kin)+E(poten)= 2899.024 E(kin)= 1719.243 temperature= 2504.088 |
| E(poten)= 1179.7814652 grad= 14.8749080 ANGL= 48.6461099 |
| BOND= 3.4782112 CDIH= 182.2945113 HBDA= 2.2265256 |
| IMPR= 359.6833341 VDW= 0.0000000 eefxpot= -183.2260777 |
| hbond= 1.8090231 noe= 727.1152891 tDB= 37.7545386 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 2512.50
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step= 0 ---- time= 0 ---- delta_t= 0.0052846 --*
| E(kin)+E(poten)= 2908.720 E(kin)= 1719.243 temperature= 2504.088 |
| E(poten)= 1189.4771563 grad= 14.9286583 ANGL= 48.8067106 |
| BOND= 3.4782112 CDIH= 182.2945113 HBDA= 2.2265256 |
| IMPR= 362.6746816 VDW= 0.0000000 eefxpot= -184.7498983 |
| hbond= 1.8090231 noe= 734.2329651 tDB= 38.7044260 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step= 72 ---- time= 0.40114 ---- delta_t= 0.0072097 --*
| E(kin)+E(poten)= 2907.640 E(kin)= 1733.321 temperature= 2524.594 |
| E(poten)= 1174.3184296 grad= 15.0789150 ANGL= 39.6930155 |
| BOND= 6.9693884 CDIH= 163.9589110 HBDA= 0.1982650 |
| IMPR= 389.6684642 VDW= 0.0000000 eefxpot= -194.7104688 |
| hbond= 4.7771568 noe= 725.3276159 tDB= 38.4360815 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 2500.00
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step= 0 ---- time= 0 ---- delta_t= 0.0072097 --*
| E(kin)+E(poten)= 2917.460 E(kin)= 1733.321 temperature= 2524.594 |
| E(poten)= 1184.1380462 grad= 15.1389439 ANGL= 39.8240555 |
| BOND= 6.9693884 CDIH= 163.9589110 HBDA= 0.1982650 |
| IMPR= 392.9093955 VDW= 0.0000000 eefxpot= -196.3299050 |
| hbond= 4.7771568 noe= 732.4276723 tDB= 39.4031067 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step= 64 ---- time= 0.4003 ---- delta_t= 0.0072025 --*
| E(kin)+E(poten)= 2958.071 E(kin)= 1711.118 temperature= 2492.254 |
| E(poten)= 1246.9534945 grad= 14.3192982 ANGL= 39.3308216 |
| BOND= 1.5864683 CDIH= 161.9273526 HBDA= 1.2564447 |
| IMPR= 424.9038426 VDW= 0.0000000 eefxpot= -150.1675637 |
| hbond= 4.2131130 noe= 724.4298854 tDB= 39.4731300 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 2487.50
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step= 0 ---- time= 0 ---- delta_t= 0.0072025 --*
| E(kin)+E(poten)= 2968.571 E(kin)= 1711.118 temperature= 2492.254 |
| E(poten)= 1257.4527818 grad= 14.3875282 ANGL= 39.4606767 |
| BOND= 1.5864683 CDIH= 161.9273526 HBDA= 1.2564447 |
| IMPR= 428.4378137 VDW= 0.0000000 eefxpot= -151.4165236 |
| hbond= 4.2131130 noe= 731.5212020 tDB= 40.4662343 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step= 62 ---- time= 0.40412 ---- delta_t= 0.0065051 --*
| E(kin)+E(poten)= 2873.366 E(kin)= 1700.251 temperature= 2476.427 |
| E(poten)= 1173.1144424 grad= 15.3438092 ANGL= 50.7480519 |
| BOND= 1.9564279 CDIH= 146.1681962 HBDA= 9.0617693 |
| IMPR= 393.0615660 VDW= 0.0000000 eefxpot= -164.8376881 |
| hbond= 4.6270678 noe= 691.7871132 tDB= 40.5419382 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 2475.00
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step= 0 ---- time= 0 ---- delta_t= 0.0065051 --*
| E(kin)+E(poten)= 2883.223 E(kin)= 1700.251 temperature= 2476.427 |
| E(poten)= 1182.9717965 grad= 15.4136374 ANGL= 50.9155852 |
| BOND= 1.9564279 CDIH= 146.1681962 HBDA= 9.0617693 |
| IMPR= 396.3306636 VDW= 0.0000000 eefxpot= -166.2086451 |
| hbond= 4.6270678 noe= 698.5587749 tDB= 41.5619566 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step= 67 ---- time= 0.40545 ---- delta_t= 0.0066907 --*
| E(kin)+E(poten)= 2876.186 E(kin)= 1714.913 temperature= 2497.782 |
| E(poten)= 1161.2726756 grad= 15.5359005 ANGL= 36.6977613 |
| BOND= 3.9820604 CDIH= 203.4489027 HBDA= 1.2891839 |
| IMPR= 418.9622248 VDW= 0.0000000 eefxpot= -152.5642009 |
| hbond= 5.0361245 noe= 603.0459938 tDB= 41.3746252 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 2462.50
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step= 0 ---- time= 0 ---- delta_t= 0.0066907 --*
| E(kin)+E(poten)= 2885.467 E(kin)= 1714.913 temperature= 2497.782 |
| E(poten)= 1170.5536828 grad= 15.5950803 ANGL= 36.8189182 |
| BOND= 3.9820604 CDIH= 203.4489027 HBDA= 1.2891839 |
| IMPR= 422.4468870 VDW= 0.0000000 eefxpot= -153.8331332 |
| hbond= 5.0361245 noe= 608.9491569 tDB= 42.4155826 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step= 66 ---- time= 0.40285 ---- delta_t= 0.0064673 --*
| E(kin)+E(poten)= 2894.323 E(kin)= 1685.775 temperature= 2455.341 |
| E(poten)= 1208.5477911 grad= 15.0731249 ANGL= 51.9815993 |
| BOND= 8.7822669 CDIH= 169.8745679 HBDA= 0.0000000 |
| IMPR= 414.9757304 VDW= 0.0000000 eefxpot= -139.4568126 |
| hbond= 7.0526008 noe= 653.0032953 tDB= 42.3345431 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 2450.00
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step= 0 ---- time= 0 ---- delta_t= 0.0064673 --*
| E(kin)+E(poten)= 2904.243 E(kin)= 1685.775 temperature= 2455.341 |
| E(poten)= 1218.4680853 grad= 15.1357722 ANGL= 52.1532142 |
| BOND= 8.7822669 CDIH= 169.8745679 HBDA= 0.0000000 |
| IMPR= 418.4271440 VDW= 0.0000000 eefxpot= -140.6166953 |
| hbond= 7.0526008 noe= 659.3953414 tDB= 43.3996453 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step= 64 ---- time= 0.40483 ---- delta_t= 0.0063112 --*
| E(kin)+E(poten)= 2850.899 E(kin)= 1672.339 temperature= 2435.772 |
| E(poten)= 1178.5601896 grad= 14.0804133 ANGL= 42.5318536 |
| BOND= 11.6510361 CDIH= 131.3295718 HBDA= 0.0009631 |
| IMPR= 452.3157001 VDW= 0.0000000 eefxpot= -232.4499415 |
| hbond= 1.4073000 noe= 728.4202224 tDB= 43.3534840 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 2437.50
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step= 0 ---- time= 0 ---- delta_t= 0.0063112 --*
| E(kin)+E(poten)= 2861.089 E(kin)= 1672.339 temperature= 2435.772 |
| E(poten)= 1188.7503694 grad= 14.1462664 ANGL= 42.6722761 |
| BOND= 11.6510361 CDIH= 131.3295718 HBDA= 0.0009631 |
| IMPR= 456.0775481 VDW= 0.0000000 eefxpot= -234.3831959 |
| hbond= 1.4073000 noe= 735.5506387 tDB= 44.4442314 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step= 61 ---- time= 0.40627 ---- delta_t= 0.0061091 --*
| E(kin)+E(poten)= 2930.958 E(kin)= 1659.435 temperature= 2416.978 |
| E(poten)= 1271.5228699 grad= 15.5977221 ANGL= 50.8728009 |
| BOND= 9.4066553 CDIH= 163.2277430 HBDA= 0.0507090 |
| IMPR= 390.0393027 VDW= 0.0000000 eefxpot= -183.8224151 |
| hbond= 10.0060099 noe= 786.6619167 tDB= 45.0801476 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 2425.00
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step= 0 ---- time= 0 ---- delta_t= 0.0061091 --*
| E(kin)+E(poten)= 2941.676 E(kin)= 1659.435 temperature= 2416.978 |
| E(poten)= 1282.2405675 grad= 15.6546312 ANGL= 51.0407472 |
| BOND= 9.4066553 CDIH= 163.2277430 HBDA= 0.0507090 |
| IMPR= 393.2832642 VDW= 0.0000000 eefxpot= -185.3512683 |
| hbond= 10.0060099 noe= 794.3623900 tDB= 46.2143172 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step= 65 ---- time= 0.40103 ---- delta_t= 0.0068673 --*
| E(kin)+E(poten)= 2868.356 E(kin)= 1680.018 temperature= 2446.957 |
| E(poten)= 1188.3377990 grad= 14.5813665 ANGL= 44.9779929 |
| BOND= 3.7060731 CDIH= 161.4823037 HBDA= 2.8796554 |
| IMPR= 312.8902991 VDW= 0.0000000 eefxpot= -184.1704082 |
| hbond= 6.9100667 noe= 793.4496780 tDB= 46.2121384 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 2412.50
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step= 0 ---- time= 0 ---- delta_t= 0.0068673 --*
| E(kin)+E(poten)= 2878.505 E(kin)= 1680.018 temperature= 2446.957 |
| E(poten)= 1198.4863480 grad= 14.6382946 ANGL= 45.1264898 |
| BOND= 3.7060731 CDIH= 161.4823037 HBDA= 2.8796554 |
| IMPR= 315.4926331 VDW= 0.0000000 eefxpot= -185.7021684 |
| hbond= 6.9100667 noe= 801.2164895 tDB= 47.3748052 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step= 67 ---- time= 0.40103 ---- delta_t= 0.006546 --*
| E(kin)+E(poten)= 2847.032 E(kin)= 1652.673 temperature= 2407.128 |
| E(poten)= 1194.3593423 grad= 15.7252813 ANGL= 48.6279755 |
| BOND= 12.5811765 CDIH= 172.9295964 HBDA= 0.0000000 |
| IMPR= 410.6151827 VDW= 0.0000000 eefxpot= -238.0963456 |
| hbond= 5.4124373 noe= 735.1403115 tDB= 47.1490080 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 2400.00
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step= 0 ---- time= 0 ---- delta_t= 0.006546 --*
| E(kin)+E(poten)= 2857.010 E(kin)= 1652.673 temperature= 2407.128 |
| E(poten)= 1204.3371926 grad= 15.7882813 ANGL= 48.7885148 |
| BOND= 12.5811765 CDIH= 172.9295964 HBDA= 0.0000000 |
| IMPR= 414.0302976 VDW= 0.0000000 eefxpot= -240.0766094 |
| hbond= 5.4124373 noe= 742.3365258 tDB= 48.3352535 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step= 62 ---- time= 0.40335 ---- delta_t= 0.0072926 --*
| E(kin)+E(poten)= 2820.659 E(kin)= 1647.939 temperature= 2400.233 |
| E(poten)= 1172.7202449 grad= 15.2599887 ANGL= 44.8969180 |
| BOND= 4.9735077 CDIH= 194.1675602 HBDA= 4.0733034 |
| IMPR= 375.6232124 VDW= 0.0000000 eefxpot= -165.6155218 |
| hbond= 8.4287374 noe= 657.7204295 tDB= 48.4520981 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 2387.50
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step= 0 ---- time= 0 ---- delta_t= 0.0072926 --*
| E(kin)+E(poten)= 2830.211 E(kin)= 1647.939 temperature= 2400.233 |
| E(poten)= 1182.2724644 grad= 15.3199085 ANGL= 45.0451475 |
| BOND= 4.9735077 CDIH= 194.1675602 HBDA= 4.0733034 |
| IMPR= 378.7472609 VDW= 0.0000000 eefxpot= -166.9929419 |
| hbond= 8.4287374 noe= 664.1587529 tDB= 49.6711362 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step= 65 ---- time= 0.40463 ---- delta_t= 0.0061703 --*
| E(kin)+E(poten)= 2896.190 E(kin)= 1667.134 temperature= 2428.190 |
| E(poten)= 1229.0568712 grad= 15.9941177 ANGL= 47.2897535 |
| BOND= 16.7941309 CDIH= 163.8635532 HBDA= 1.0295860 |
| IMPR= 429.6285770 VDW= 0.0000000 eefxpot= -162.2322688 |
| hbond= 2.2797282 noe= 680.4266799 tDB= 49.9771314 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 2375.00
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step= 0 ---- time= 0 ---- delta_t= 0.0061703 --*
| E(kin)+E(poten)= 2906.488 E(kin)= 1667.134 temperature= 2428.190 |
| E(poten)= 1239.3548681 grad= 16.0557800 ANGL= 47.4458718 |
| BOND= 16.7941309 CDIH= 163.8635532 HBDA= 1.0295860 |
| IMPR= 433.2019150 VDW= 0.0000000 eefxpot= -163.5815988 |
| hbond= 2.2797282 noe= 687.0871815 tDB= 51.2345003 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step= 67 ---- time= 0.40175 ---- delta_t= 0.0071439 --*
| E(kin)+E(poten)= 2769.175 E(kin)= 1641.651 temperature= 2391.075 |
| E(poten)= 1127.5241361 grad= 15.0309712 ANGL= 32.7470783 |
| BOND= 3.1435711 CDIH= 204.8978435 HBDA= 2.8659654 |
| IMPR= 360.2369233 VDW= 0.0000000 eefxpot= -249.9890330 |
| hbond= 4.0629393 noe= 718.8916851 tDB= 50.6671629 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 2362.50
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step= 0 ---- time= 0 ---- delta_t= 0.0071439 --*
| E(kin)+E(poten)= 2778.512 E(kin)= 1641.651 temperature= 2391.075 |
| E(poten)= 1136.8609689 grad= 15.0875462 ANGL= 32.8551961 |
| BOND= 3.1435711 CDIH= 204.8978435 HBDA= 2.8659654 |
| IMPR= 363.2330130 VDW= 0.0000000 eefxpot= -252.0681912 |
| hbond= 4.0629393 noe= 725.9287042 tDB= 51.9419275 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step= 63 ---- time= 0.40118 ---- delta_t= 0.0070928 --*
| E(kin)+E(poten)= 2778.759 E(kin)= 1629.370 temperature= 2373.187 |
| E(poten)= 1149.3889442 grad= 14.5843195 ANGL= 38.5967273 |
| BOND= 7.3432680 CDIH= 164.1640838 HBDA= 2.3496403 |
| IMPR= 346.5485009 VDW= 0.0000000 eefxpot= -174.4041276 |
| hbond= 4.1810350 noe= 708.3682123 tDB= 52.2416042 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 2350.00
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step= 0 ---- time= 0 ---- delta_t= 0.0070928 --*
| E(kin)+E(poten)= 2788.566 E(kin)= 1629.370 temperature= 2373.187 |
| E(poten)= 1159.1965410 grad= 14.6474597 ANGL= 38.7241464 |
| BOND= 7.3432680 CDIH= 164.1640838 HBDA= 2.3496403 |
| IMPR= 349.4307812 VDW= 0.0000000 eefxpot= -175.8546651 |
| hbond= 4.1810350 noe= 715.3022932 tDB= 53.5559583 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step= 60 ---- time= 0.40149 ---- delta_t= 0.0065536 --*
| E(kin)+E(poten)= 2708.513 E(kin)= 1597.396 temperature= 2326.618 |
| E(poten)= 1111.1165433 grad= 15.0938106 ANGL= 51.4948207 |
| BOND= 3.9332426 CDIH= 183.7541611 HBDA= 5.5640795 |
| IMPR= 353.6677404 VDW= 0.0000000 eefxpot= -170.6769499 |
| hbond= 2.9411320 noe= 626.7407176 tDB= 53.6975995 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 2337.50
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step= 0 ---- time= 0 ---- delta_t= 0.0065536 --*
| E(kin)+E(poten)= 2717.691 E(kin)= 1597.396 temperature= 2326.618 |
| E(poten)= 1120.2945475 grad= 15.1554366 ANGL= 51.6648312 |
| BOND= 3.9332426 CDIH= 183.7541611 HBDA= 5.5640795 |
| IMPR= 356.6092341 VDW= 0.0000000 eefxpot= -172.0964890 |
| hbond= 2.9411320 noe= 632.8757603 tDB= 55.0485958 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step= 66 ---- time= 0.40398 ---- delta_t= 0.0064359 --*
| E(kin)+E(poten)= 2883.678 E(kin)= 1581.396 temperature= 2303.314 |
| E(poten)= 1302.2815441 grad= 16.5317286 ANGL= 44.8713529 |
| BOND= 11.9672316 CDIH= 210.3010463 HBDA= 1.3814874 |
| IMPR= 396.0521482 VDW= 0.0000000 eefxpot= -114.0127589 |
| hbond= 5.1740425 noe= 691.2886794 tDB= 55.2583148 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 2325.00
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step= 0 ---- time= 0 ---- delta_t= 0.0064359 --*
| E(kin)+E(poten)= 2894.329 E(kin)= 1581.396 temperature= 2303.314 |
| E(poten)= 1312.9326202 grad= 16.5959878 ANGL= 45.0194957 |
| BOND= 11.9672316 CDIH= 210.3010463 HBDA= 1.3814874 |
| IMPR= 399.3461190 VDW= 0.0000000 eefxpot= -114.9610045 |
| hbond= 5.1740425 noe= 698.0556297 tDB= 56.6485726 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step= 65 ---- time= 0.40064 ---- delta_t= 0.0072661 --*
| E(kin)+E(poten)= 2828.800 E(kin)= 1587.240 temperature= 2311.825 |
| E(poten)= 1241.5605669 grad= 14.7359564 ANGL= 42.2668505 |
| BOND= 3.4094130 CDIH= 168.9529173 HBDA= 6.9457206 |
| IMPR= 387.3585309 VDW= 0.0000000 eefxpot= -181.8973300 |
| hbond= 10.2666874 noe= 748.3849729 tDB= 55.8728042 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 2312.50
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step= 0 ---- time= 0 ---- delta_t= 0.0072661 --*
| E(kin)+E(poten)= 2839.380 E(kin)= 1587.240 temperature= 2311.825 |
| E(poten)= 1252.1404005 grad= 14.8006512 ANGL= 42.4063927 |
| BOND= 3.4094130 CDIH= 168.9529173 HBDA= 6.9457206 |
| IMPR= 390.5802964 VDW= 0.0000000 eefxpot= -183.4102192 |
| hbond= 10.2666874 noe= 755.7106568 tDB= 57.2785355 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step= 59 ---- time= 0.40283 ---- delta_t= 0.0065285 --*
| E(kin)+E(poten)= 2802.765 E(kin)= 1567.944 temperature= 2283.720 |
| E(poten)= 1234.8206540 grad= 16.1556831 ANGL= 53.6634881 |
| BOND= 4.3439254 CDIH= 205.9148409 HBDA= 0.5097636 |
| IMPR= 384.9350405 VDW= 0.0000000 eefxpot= -234.2756070 |
| hbond= 6.7464755 noe= 755.3117972 tDB= 57.6709298 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 2300.00
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step= 0 ---- time= 0 ---- delta_t= 0.0065285 --*
| E(kin)+E(poten)= 2813.039 E(kin)= 1567.944 temperature= 2283.720 |
| E(poten)= 1245.0954677 grad= 16.2165410 ANGL= 53.8406515 |
| BOND= 4.3439254 CDIH= 205.9148409 HBDA= 0.5097636 |
| IMPR= 388.1365278 VDW= 0.0000000 eefxpot= -236.2240667 |
| hbond= 6.7464755 noe= 762.7054662 tDB= 59.1218834 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step= 62 ---- time= 0.4048 ---- delta_t= 0.0065364 --*
| E(kin)+E(poten)= 2702.419 E(kin)= 1625.013 temperature= 2366.842 |
| E(poten)= 1077.4059076 grad= 14.5327874 ANGL= 46.5567181 |
| BOND= 3.1195798 CDIH= 156.7719818 HBDA= 5.9559785 |
| IMPR= 379.6284767 VDW= 0.0000000 eefxpot= -293.4215303 |
| hbond= 10.4788536 noe= 709.5131088 tDB= 58.8027404 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 2287.50
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step= 0 ---- time= 0 ---- delta_t= 0.0065364 --*
| E(kin)+E(poten)= 2711.715 E(kin)= 1625.013 temperature= 2366.842 |
| E(poten)= 1086.7013158 grad= 14.5956143 ANGL= 46.7104226 |
| BOND= 3.1195798 CDIH= 156.7719818 HBDA= 5.9559785 |
| IMPR= 382.7858409 VDW= 0.0000000 eefxpot= -295.8619126 |
| hbond= 10.4788536 noe= 716.4583891 tDB= 60.2821820 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step= 62 ---- time= 0.40113 ---- delta_t= 0.0066039 --*
| E(kin)+E(poten)= 2734.099 E(kin)= 1553.082 temperature= 2262.074 |
| E(poten)= 1181.0171695 grad= 15.1898045 ANGL= 50.3731440 |
| BOND= 16.3005284 CDIH= 173.6236499 HBDA= 0.4221904 |
| IMPR= 452.5911066 VDW= 0.0000000 eefxpot= -299.6649291 |
| hbond= 4.3604010 noe= 723.2183837 tDB= 59.7926945 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 2275.00
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step= 0 ---- time= 0 ---- delta_t= 0.0066039 --*
| E(kin)+E(poten)= 2744.121 E(kin)= 1553.082 temperature= 2262.074 |
| E(poten)= 1191.0391613 grad= 15.2557726 ANGL= 50.5394498 |
| BOND= 16.3005284 CDIH= 173.6236499 HBDA= 0.4221904 |
| IMPR= 456.3554623 VDW= 0.0000000 eefxpot= -302.1573452 |
| hbond= 4.3604010 noe= 730.2977904 tDB= 61.2970343 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step= 67 ---- time= 0.40165 ---- delta_t= 0.0067033 --*
| E(kin)+E(poten)= 2675.990 E(kin)= 1520.430 temperature= 2214.516 |
| E(poten)= 1155.5599203 grad= 15.3630649 ANGL= 65.9129177 |
| BOND= 13.5152895 CDIH= 117.2857987 HBDA= 0.0058790 |
| IMPR= 441.9435549 VDW= 0.0000000 eefxpot= -194.8698685 |
| hbond= 5.1712122 noe= 645.6038371 tDB= 60.9912997 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 2262.50
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step= 0 ---- time= 0 ---- delta_t= 0.0067033 --*
| E(kin)+E(poten)= 2686.117 E(kin)= 1520.430 temperature= 2214.516 |
| E(poten)= 1165.6866287 grad= 15.4391155 ANGL= 66.1305274 |
| BOND= 13.5152895 CDIH= 117.2857987 HBDA= 0.0058790 |
| IMPR= 445.6192557 VDW= 0.0000000 eefxpot= -196.4906260 |
| hbond= 5.1712122 noe= 651.9234940 tDB= 62.5257982 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step= 61 ---- time= 0.40077 ---- delta_t= 0.0076715 --*
| E(kin)+E(poten)= 2683.555 E(kin)= 1569.419 temperature= 2285.868 |
| E(poten)= 1114.1359669 grad= 15.1576459 ANGL= 42.4536443 |
| BOND= 5.9222947 CDIH= 215.8266159 HBDA= 1.5318142 |
| IMPR= 384.8882772 VDW= 0.0000000 eefxpot= -286.2867638 |
| hbond= 2.1434545 noe= 684.3691183 tDB= 63.2875118 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 2250.00
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step= 0 ---- time= 0 ---- delta_t= 0.0076715 --*
| E(kin)+E(poten)= 2692.806 E(kin)= 1569.419 temperature= 2285.868 |
| E(poten)= 1123.3876027 grad= 15.2184610 ANGL= 42.5938021 |
| BOND= 5.9222947 CDIH= 215.8266159 HBDA= 1.5318142 |
| IMPR= 388.0893127 VDW= 0.0000000 eefxpot= -288.6677511 |
| hbond= 2.1434545 noe= 691.0682617 tDB= 64.8797982 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step= 63 ---- time= 0.40615 ---- delta_t= 0.0062432 --*
| E(kin)+E(poten)= 2672.946 E(kin)= 1566.570 temperature= 2281.719 |
| E(poten)= 1106.3756149 grad= 14.6424206 ANGL= 48.8599302 |
| BOND= 6.4565752 CDIH= 196.0946657 HBDA= 5.6421975 |
| IMPR= 345.0946156 VDW= 0.0000000 eefxpot= -208.5697135 |
| hbond= 2.3865468 noe= 645.2428505 tDB= 65.1679469 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 2237.50
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step= 0 ---- time= 0 ---- delta_t= 0.0062432 --*
| E(kin)+E(poten)= 2682.198 E(kin)= 1566.570 temperature= 2281.719 |
| E(poten)= 1115.6281822 grad= 14.6990434 ANGL= 49.0212343 |
| BOND= 6.4565752 CDIH= 196.0946657 HBDA= 5.6421975 |
| IMPR= 347.9648393 VDW= 0.0000000 eefxpot= -210.3044311 |
| hbond= 2.3865468 noe= 651.5590313 tDB= 66.8075232 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step= 71 ---- time= 0.40349 ---- delta_t= 0.0073922 --*
| E(kin)+E(poten)= 2638.571 E(kin)= 1518.150 temperature= 2211.195 |
| E(poten)= 1120.4208394 grad= 16.2565832 ANGL= 51.5116262 |
| BOND= 11.5598148 CDIH= 191.2947556 HBDA= 0.4212671 |
| IMPR= 374.9450489 VDW= 0.0000000 eefxpot= -242.2226418 |
| hbond= 1.2484973 noe= 665.0570876 tDB= 66.6053836 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 2225.00
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step= 0 ---- time= 0 ---- delta_t= 0.0073922 --*
| E(kin)+E(poten)= 2648.031 E(kin)= 1518.150 temperature= 2211.195 |
| E(poten)= 1129.8805709 grad= 16.3217095 ANGL= 51.6816972 |
| BOND= 11.5598148 CDIH= 191.2947556 HBDA= 0.4212671 |
| IMPR= 378.0634851 VDW= 0.0000000 eefxpot= -244.2372193 |
| hbond= 1.2484973 noe= 671.5671486 tDB= 68.2811244 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step= 64 ---- time= 0.40299 ---- delta_t= 0.007598 --*
| E(kin)+E(poten)= 2695.937 E(kin)= 1515.328 temperature= 2207.085 |
| E(poten)= 1180.6086495 grad= 15.1810875 ANGL= 47.3716261 |
| BOND= 10.0393341 CDIH= 187.2067057 HBDA= 5.9250271 |
| IMPR= 351.7173786 VDW= 0.0000000 eefxpot= -253.1545553 |
| hbond= 10.8882885 noe= 752.7556603 tDB= 67.8591845 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 2212.50
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step= 0 ---- time= 0 ---- delta_t= 0.007598 --*
| E(kin)+E(poten)= 2705.989 E(kin)= 1515.328 temperature= 2207.085 |
| E(poten)= 1190.6606837 grad= 15.2477173 ANGL= 47.5280130 |
| BOND= 10.0393341 CDIH= 187.2067057 HBDA= 5.9250271 |
| IMPR= 354.6426776 VDW= 0.0000000 eefxpot= -255.2600890 |
| hbond= 10.8882885 noe= 760.1242361 tDB= 69.5664907 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step= 66 ---- time= 0.40464 ---- delta_t= 0.0065773 --*
| E(kin)+E(poten)= 2736.646 E(kin)= 1558.522 temperature= 2269.997 |
| E(poten)= 1178.1235010 grad= 14.3273029 ANGL= 32.2903934 |
| BOND= 3.0452081 CDIH= 145.2961337 HBDA= 0.2850956 |
| IMPR= 387.4358902 VDW= 0.0000000 eefxpot= -241.5093580 |
| hbond= 1.3819367 noe= 780.4326731 tDB= 69.4655282 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 2200.00
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step= 0 ---- time= 0 ---- delta_t= 0.0065773 --*
| E(kin)+E(poten)= 2747.353 E(kin)= 1558.522 temperature= 2269.997 |
| E(poten)= 1188.8308635 grad= 14.3985141 ANGL= 32.3969987 |
| BOND= 3.0452081 CDIH= 145.2961337 HBDA= 0.2850956 |
| IMPR= 390.6580996 VDW= 0.0000000 eefxpot= -243.5179322 |
| hbond= 1.3819367 noe= 788.0720860 tDB= 71.2132372 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step= 63 ---- time= 0.40323 ---- delta_t= 0.0072812 --*
| E(kin)+E(poten)= 2667.991 E(kin)= 1535.659 temperature= 2236.697 |
| E(poten)= 1132.3318456 grad= 13.9533906 ANGL= 34.9147255 |
| BOND= 3.3025417 CDIH= 200.5096914 HBDA= 8.3048989 |
| IMPR= 310.4540767 VDW= 0.0000000 eefxpot= -287.5622381 |
| hbond= 3.7539191 noe= 786.6733490 tDB= 71.9808813 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 2187.50
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step= 0 ---- time= 0 ---- delta_t= 0.0072812 --*
| E(kin)+E(poten)= 2677.808 E(kin)= 1535.659 temperature= 2236.697 |
| E(poten)= 1142.1491907 grad= 14.0058473 ANGL= 35.0299997 |
| BOND= 3.3025417 CDIH= 200.5096914 HBDA= 8.3048989 |
| IMPR= 313.0362657 VDW= 0.0000000 eefxpot= -289.9540251 |
| hbond= 3.7539191 noe= 794.3740404 tDB= 73.7918589 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step= 68 ---- time= 0.40092 ---- delta_t= 0.0049914 --*
| E(kin)+E(poten)= 2662.986 E(kin)= 1507.569 temperature= 2195.784 |
| E(poten)= 1155.4163463 grad= 14.0274812 ANGL= 37.1369779 |
| BOND= 2.2600922 CDIH= 145.4097882 HBDA= 4.5496909 |
| IMPR= 408.0203148 VDW= 0.0000000 eefxpot= -264.2300362 |
| hbond= 2.3164565 noe= 745.9750220 tDB= 73.9780400 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 2175.00
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step= 0 ---- time= 0 ---- delta_t= 0.0049914 --*
| E(kin)+E(poten)= 2673.468 E(kin)= 1507.569 temperature= 2195.784 |
| E(poten)= 1165.8982359 grad= 14.0983610 ANGL= 37.2595797 |
| BOND= 2.2600922 CDIH= 145.4097882 HBDA= 4.5496909 |
| IMPR= 411.4137141 VDW= 0.0000000 eefxpot= -266.4275690 |
| hbond= 2.3164565 noe= 753.2772117 tDB= 75.8392716 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step= 64 ---- time= 0.4043 ---- delta_t= 0.0066935 --*
| E(kin)+E(poten)= 2673.522 E(kin)= 1475.482 temperature= 2149.049 |
| E(poten)= 1198.0399036 grad= 15.4692924 ANGL= 52.9722545 |
| BOND= 4.9472155 CDIH= 133.1476849 HBDA= 2.2002460 |
| IMPR= 418.1707871 VDW= 0.0000000 eefxpot= -203.6070883 |
| hbond= 3.1107546 noe= 712.1577690 tDB= 74.9402804 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 2162.50
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step= 0 ---- time= 0 ---- delta_t= 0.0066935 --*
| E(kin)+E(poten)= 2684.338 E(kin)= 1475.482 temperature= 2149.049 |
| E(poten)= 1208.8559491 grad= 15.5496251 ANGL= 53.1471374 |
| BOND= 4.9472155 CDIH= 133.1476849 HBDA= 2.2002460 |
| IMPR= 421.6487711 VDW= 0.0000000 eefxpot= -205.3005165 |
| hbond= 3.1107546 noe= 719.1289339 tDB= 76.8257222 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step= 65 ---- time= 0.40076 ---- delta_t= 0.0054818 --*
| E(kin)+E(poten)= 2674.171 E(kin)= 1483.549 temperature= 2160.799 |
| E(poten)= 1190.6215467 grad= 15.9672558 ANGL= 64.3884887 |
| BOND= 4.3734776 CDIH= 172.6234518 HBDA= 0.3723918 |
| IMPR= 360.9826727 VDW= 0.0000000 eefxpot= -181.1274077 |
| hbond= 9.4396406 noe= 682.6540403 tDB= 76.9147911 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 2150.00
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step= 0 ---- time= 0 ---- delta_t= 0.0054818 --*
| E(kin)+E(poten)= 2684.497 E(kin)= 1483.549 temperature= 2160.799 |
| E(poten)= 1200.9474585 grad= 16.0434852 ANGL= 64.6010744 |
| BOND= 4.3734776 CDIH= 172.6234518 HBDA= 0.3723918 |
| IMPR= 363.9849507 VDW= 0.0000000 eefxpot= -182.6338369 |
| hbond= 9.4396406 noe= 689.3363779 tDB= 78.8499307 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step= 63 ---- time= 0.40536 ---- delta_t= 0.0074941 --*
| E(kin)+E(poten)= 2518.919 E(kin)= 1475.332 temperature= 2148.831 |
| E(poten)= 1043.5862724 grad= 14.0864273 ANGL= 53.3086505 |
| BOND= 1.7760392 CDIH= 145.7545255 HBDA= 4.2950024 |
| IMPR= 357.1441204 VDW= 0.0000000 eefxpot= -298.0070496 |
| hbond= 1.0756260 noe= 699.4657264 tDB= 78.7736315 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 2137.50
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step= 0 ---- time= 0 ---- delta_t= 0.0074941 --*
| E(kin)+E(poten)= 2528.415 E(kin)= 1475.332 temperature= 2148.831 |
| E(poten)= 1053.0828756 grad= 14.1546521 ANGL= 53.4846452 |
| BOND= 1.7760392 CDIH= 145.7545255 HBDA= 4.2950024 |
| IMPR= 360.1146469 VDW= 0.0000000 eefxpot= -300.4857067 |
| hbond= 1.0756260 noe= 706.3125755 tDB= 80.7555215 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step= 58 ---- time= 0.40195 ---- delta_t= 0.0069072 --*
| E(kin)+E(poten)= 2563.044 E(kin)= 1475.057 temperature= 2148.430 |
| E(poten)= 1087.9867368 grad= 13.9307924 ANGL= 41.8660713 |
| BOND= 1.0564914 CDIH= 147.1927884 HBDA= 0.7853573 |
| IMPR= 344.5371565 VDW= 0.0000000 eefxpot= -255.4072181 |
| hbond= 2.2343429 noe= 725.0792050 tDB= 80.6425421 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 2125.00
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step= 0 ---- time= 0 ---- delta_t= 0.0069072 --*
| E(kin)+E(poten)= 2573.050 E(kin)= 1475.057 temperature= 2148.430 |
| E(poten)= 1097.9928779 grad= 13.9990784 ANGL= 42.0042875 |
| BOND= 1.0564914 CDIH= 147.1927884 HBDA= 0.7853573 |
| IMPR= 347.4026539 VDW= 0.0000000 eefxpot= -257.5314265 |
| hbond= 2.2343429 noe= 732.1769327 tDB= 82.6714504 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step= 60 ---- time= 0.40794 ---- delta_t= 0.0075258 --*
| E(kin)+E(poten)= 2599.710 E(kin)= 1454.770 temperature= 2118.881 |
| E(poten)= 1144.9403403 grad= 15.5632673 ANGL= 54.3049140 |
| BOND= 4.7755472 CDIH= 158.4405404 HBDA= 0.6174235 |
| IMPR= 384.9825639 VDW= 0.0000000 eefxpot= -277.2794374 |
| hbond= 11.3455398 noe= 724.5331963 tDB= 83.2200526 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 2112.50
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step= 0 ---- time= 0 ---- delta_t= 0.0075258 --*
| E(kin)+E(poten)= 2609.971 E(kin)= 1454.770 temperature= 2118.881 |
| E(poten)= 1155.2014100 grad= 15.6371079 ANGL= 54.4842009 |
| BOND= 4.7755472 CDIH= 158.4405404 HBDA= 0.6174235 |
| IMPR= 388.1845034 VDW= 0.0000000 eefxpot= -279.5855990 |
| hbond= 11.3455398 noe= 731.6254365 tDB= 85.3138173 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step= 63 ---- time= 0.40337 ---- delta_t= 0.0064285 --*
| E(kin)+E(poten)= 2558.717 E(kin)= 1467.987 temperature= 2138.133 |
| E(poten)= 1090.7298822 grad= 15.2689146 ANGL= 37.5095657 |
| BOND= 1.4383859 CDIH= 143.3424699 HBDA= 0.2182953 |
| IMPR= 417.3339380 VDW= 0.0000000 eefxpot= -314.3324116 |
| hbond= 0.9444004 noe= 718.8371343 tDB= 85.4381045 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 2100.00
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step= 0 ---- time= 0 ---- delta_t= 0.0064285 --*
| E(kin)+E(poten)= 2568.884 E(kin)= 1467.987 temperature= 2138.133 |
| E(poten)= 1100.8964813 grad= 15.3480157 ANGL= 37.6333987 |
| BOND= 1.4383859 CDIH= 143.3424699 HBDA= 0.2182953 |
| IMPR= 420.8049406 VDW= 0.0000000 eefxpot= -316.9467416 |
| hbond= 0.9444004 noe= 725.8736721 tDB= 87.5876601 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step= 69 ---- time= 0.406 ---- delta_t= 0.0065482 --*
| E(kin)+E(poten)= 2569.499 E(kin)= 1446.988 temperature= 2107.547 |
| E(poten)= 1122.5113055 grad= 14.5795977 ANGL= 50.6206233 |
| BOND= 2.8533547 CDIH= 149.8849207 HBDA= 8.3614987 |
| IMPR= 358.7196702 VDW= 0.0000000 eefxpot= -255.2707605 |
| hbond= 2.7784083 noe= 717.0239569 tDB= 87.5396330 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 2087.50
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step= 0 ---- time= 0 ---- delta_t= 0.0065482 --*
| E(kin)+E(poten)= 2579.748 E(kin)= 1446.988 temperature= 2107.547 |
| E(poten)= 1132.7600255 grad= 14.6538096 ANGL= 50.7877421 |
| BOND= 2.8533547 CDIH= 149.8849207 HBDA= 8.3614987 |
| IMPR= 361.7031063 VDW= 0.0000000 eefxpot= -257.3938222 |
| hbond= 2.7784083 noe= 724.0427414 tDB= 89.7420754 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step= 61 ---- time= 0.40508 ---- delta_t= 0.0065902 --*
| E(kin)+E(poten)= 2493.145 E(kin)= 1428.014 temperature= 2079.911 |
| E(poten)= 1065.1317492 grad= 14.6856459 ANGL= 39.7102190 |
| BOND= 6.2023222 CDIH= 127.7815038 HBDA= 1.6060521 |
| IMPR= 363.6316683 VDW= 0.0000000 eefxpot= -227.5664905 |
| hbond= 1.5816405 noe= 662.3584376 tDB= 89.8263961 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 2075.00
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step= 0 ---- time= 0 ---- delta_t= 0.0065902 --*
| E(kin)+E(poten)= 2503.152 E(kin)= 1428.014 temperature= 2079.911 |
| E(poten)= 1075.1382606 grad= 14.7624892 ANGL= 39.8413246 |
| BOND= 6.2023222 CDIH= 127.7815038 HBDA= 1.6060521 |
| IMPR= 366.6561133 VDW= 0.0000000 eefxpot= -229.4592363 |
| hbond= 1.5816405 noe= 668.8421613 tDB= 92.0863791 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step= 59 ---- time= 0.40199 ---- delta_t= 0.0064939 --*
| E(kin)+E(poten)= 2610.582 E(kin)= 1450.409 temperature= 2112.529 |
| E(poten)= 1160.1733959 grad= 15.6459691 ANGL= 49.5303408 |
| BOND= 5.6309714 CDIH= 137.3150551 HBDA= 6.7463742 |
| IMPR= 420.3042993 VDW= 0.0000000 eefxpot= -306.8627247 |
| hbond= 13.5431070 noe= 742.3964428 tDB= 91.5695300 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 2062.50
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step= 0 ---- time= 0 ---- delta_t= 0.0064939 --*
| E(kin)+E(poten)= 2621.260 E(kin)= 1450.409 temperature= 2112.529 |
| E(poten)= 1170.8513718 grad= 15.7210178 ANGL= 49.6938572 |
| BOND= 5.6309714 CDIH= 137.3150551 HBDA= 6.7463742 |
| IMPR= 423.7998841 VDW= 0.0000000 eefxpot= -309.4148392 |
| hbond= 13.5431070 noe= 749.6636263 tDB= 93.8733357 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step= 69 ---- time= 0.40562 ---- delta_t= 0.0063172 --*
| E(kin)+E(poten)= 2621.774 E(kin)= 1445.874 temperature= 2105.925 |
| E(poten)= 1175.8993642 grad= 15.7292050 ANGL= 35.7883628 |
| BOND= 1.5016035 CDIH= 171.5979280 HBDA= 0.0000000 |
| IMPR= 419.2603036 VDW= 0.0000000 eefxpot= -309.1597480 |
| hbond= 4.4327758 noe= 758.9729756 tDB= 93.5051629 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 2050.00
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step= 0 ---- time= 0 ---- delta_t= 0.0063172 --*
| E(kin)+E(poten)= 2632.589 E(kin)= 1445.874 temperature= 2105.925 |
| E(poten)= 1186.7151381 grad= 15.8090704 ANGL= 35.9065216 |
| BOND= 1.5016035 CDIH= 171.5979280 HBDA= 0.0000000 |
| IMPR= 422.7473963 VDW= 0.0000000 eefxpot= -311.7311069 |
| hbond= 4.4327758 noe= 766.4023250 tDB= 95.8576948 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step= 63 ---- time= 0.40141 ---- delta_t= 0.0071368 --*
| E(kin)+E(poten)= 2494.240 E(kin)= 1407.147 temperature= 2049.519 |
| E(poten)= 1087.0928072 grad= 15.2050420 ANGL= 42.6551100 |
| BOND= 1.9512429 CDIH= 136.4396941 HBDA= 1.5121223 |
| IMPR= 367.8064689 VDW= 0.0000000 eefxpot= -254.7196798 |
| hbond= 9.7050304 noe= 685.0548927 tDB= 96.6879256 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 2037.50
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step= 0 ---- time= 0 ---- delta_t= 0.0071368 --*
| E(kin)+E(poten)= 2504.460 E(kin)= 1407.147 temperature= 2049.519 |
| E(poten)= 1097.3127432 grad= 15.2835317 ANGL= 42.7959278 |
| BOND= 1.9512429 CDIH= 136.4396941 HBDA= 1.5121223 |
| IMPR= 370.8655622 VDW= 0.0000000 eefxpot= -256.8382159 |
| hbond= 9.7050304 noe= 691.7608494 tDB= 99.1205299 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step= 60 ---- time= 0.40503 ---- delta_t= 0.0069156 --*
| E(kin)+E(poten)= 2575.519 E(kin)= 1398.817 temperature= 2037.386 |
| E(poten)= 1176.7013797 grad= 16.8325067 ANGL= 53.9613179 |
| BOND= 8.6362239 CDIH= 238.7743877 HBDA= 1.5966810 |
| IMPR= 362.4357444 VDW= 0.0000000 eefxpot= -330.1736615 |
| hbond= 0.3754460 noe= 741.7638296 tDB= 99.3314108 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 2025.00
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step= 0 ---- time= 0 ---- delta_t= 0.0069156 --*
| E(kin)+E(poten)= 2585.725 E(kin)= 1398.817 temperature= 2037.386 |
| E(poten)= 1186.9079013 grad= 16.8967372 ANGL= 54.1394710 |
| BOND= 8.6362239 CDIH= 238.7743877 HBDA= 1.5966810 |
| IMPR= 365.4500578 VDW= 0.0000000 eefxpot= -332.9196570 |
| hbond= 0.3754460 noe= 749.0247570 tDB= 101.8305338 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step= 62 ---- time= 0.40323 ---- delta_t= 0.0062278 --*
| E(kin)+E(poten)= 2568.898 E(kin)= 1411.053 temperature= 2055.208 |
| E(poten)= 1157.8447458 grad= 15.8911946 ANGL= 46.1180754 |
| BOND= 13.4764973 CDIH= 170.9987821 HBDA= 1.8716095 |
| IMPR= 359.4729568 VDW= 0.0000000 eefxpot= -300.8855522 |
| hbond= 0.4411156 noe= 764.5162465 tDB= 101.8350148 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 2012.50
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step= 0 ---- time= 0 ---- delta_t= 0.0062278 --*
| E(kin)+E(poten)= 2579.583 E(kin)= 1411.053 temperature= 2055.208 |
| E(poten)= 1168.5300183 grad= 15.9635037 ANGL= 46.2703332 |
| BOND= 13.4764973 CDIH= 170.9987821 HBDA= 1.8716095 |
| IMPR= 362.4627244 VDW= 0.0000000 eefxpot= -303.3880433 |
| hbond= 0.4411156 noe= 771.9998863 tDB= 104.3971132 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step= 66 ---- time= 0.40172 ---- delta_t= 0.0058597 --*
| E(kin)+E(poten)= 2546.738 E(kin)= 1384.591 temperature= 2016.665 |
| E(poten)= 1162.1472294 grad= 15.6599310 ANGL= 68.0382146 |
| BOND= 10.2032598 CDIH= 136.7872376 HBDA= 0.7195375 |
| IMPR= 379.0470102 VDW= 0.0000000 eefxpot= -317.6630630 |
| hbond= 14.0061853 noe= 767.3570462 tDB= 103.6518011 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 2000.00
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step= 0 ---- time= 0 ---- delta_t= 0.0058597 --*
| E(kin)+E(poten)= 2557.592 E(kin)= 1384.591 temperature= 2016.665 |
| E(poten)= 1173.0017845 grad= 15.7383814 ANGL= 68.2628375 |
| BOND= 10.2032598 CDIH= 136.7872376 HBDA= 0.7195375 |
| IMPR= 382.1996018 VDW= 0.0000000 eefxpot= -320.3051150 |
| hbond= 14.0061853 noe= 774.8686257 tDB= 106.2596142 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step= 66 ---- time= 0.40099 ---- delta_t= 0.007675 --*
| E(kin)+E(poten)= 2563.693 E(kin)= 1377.581 temperature= 2006.456 |
| E(poten)= 1186.1115614 grad= 16.0703740 ANGL= 52.8329251 |
| BOND= 5.3029973 CDIH= 164.6843422 HBDA= 5.2596992 |
| IMPR= 383.9564851 VDW= 0.0000000 eefxpot= -335.3972875 |
| hbond= 2.9332698 noe= 800.9281453 tDB= 105.6109849 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 1987.50
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step= 0 ---- time= 0 ---- delta_t= 0.007675 --*
| E(kin)+E(poten)= 2574.768 E(kin)= 1377.581 temperature= 2006.456 |
| E(poten)= 1197.1870448 grad= 16.1426921 ANGL= 53.0073530 |
| BOND= 5.3029973 CDIH= 164.6843422 HBDA= 5.2596992 |
| IMPR= 387.1498590 VDW= 0.0000000 eefxpot= -338.1867935 |
| hbond= 2.9332698 noe= 808.7682436 tDB= 108.2680743 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step= 60 ---- time= 0.40197 ---- delta_t= 0.0065832 --*
| E(kin)+E(poten)= 2469.934 E(kin)= 1351.152 temperature= 1967.961 |
| E(poten)= 1118.7827022 grad= 16.0634265 ANGL= 58.3799016 |
| BOND= 15.2763353 CDIH= 188.3532540 HBDA= 4.1104633 |
| IMPR= 301.7724713 VDW= 0.0000000 eefxpot= -305.6538426 |
| hbond= 8.3581121 noe= 739.3607811 tDB= 108.8252261 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 1975.00
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step= 0 ---- time= 0 ---- delta_t= 0.0065832 --*
| E(kin)+E(poten)= 2480.070 E(kin)= 1351.152 temperature= 1967.961 |
| E(poten)= 1128.9185678 grad= 16.1290496 ANGL= 58.5726355 |
| BOND= 15.2763353 CDIH= 188.3532540 HBDA= 4.1104633 |
| IMPR= 304.2823311 VDW= 0.0000000 eefxpot= -308.1959840 |
| hbond= 8.3581121 noe= 746.5982324 tDB= 111.5631880 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step= 64 ---- time= 0.40285 ---- delta_t= 0.0086172 --*
| E(kin)+E(poten)= 2388.126 E(kin)= 1354.996 temperature= 1973.561 |
| E(poten)= 1033.1291582 grad= 16.7708201 ANGL= 48.2952355 |
| BOND= 8.9265134 CDIH= 221.7547119 HBDA= 4.9145452 |
| IMPR= 337.5278422 VDW= 0.0000000 eefxpot= -364.2274068 |
| hbond= 1.8962084 noe= 662.2848166 tDB= 111.7566919 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 1962.50
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step= 0 ---- time= 0 ---- delta_t= 0.0086172 --*
| E(kin)+E(poten)= 2397.358 E(kin)= 1354.996 temperature= 1973.561 |
| E(poten)= 1042.3611494 grad= 16.8362171 ANGL= 48.4546845 |
| BOND= 8.9265134 CDIH= 221.7547119 HBDA= 4.9145452 |
| IMPR= 340.3351493 VDW= 0.0000000 eefxpot= -367.2567812 |
| hbond= 1.8962084 noe= 668.7677012 tDB= 114.5684167 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step= 64 ---- time= 0.40107 ---- delta_t= 0.0062929 --*
| E(kin)+E(poten)= 2373.837 E(kin)= 1325.648 temperature= 1930.814 |
| E(poten)= 1048.1896053 grad= 17.0796708 ANGL= 63.2407011 |
| BOND= 10.8427462 CDIH= 194.5153545 HBDA= 3.2283349 |
| IMPR= 374.1532799 VDW= 0.0000000 eefxpot= -391.9339766 |
| hbond= 8.6433968 noe= 670.6056707 tDB= 114.8940979 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 1950.00
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step= 0 ---- time= 0 ---- delta_t= 0.0062929 --*
| E(kin)+E(poten)= 2383.353 E(kin)= 1325.648 temperature= 1930.814 |
| E(poten)= 1057.7056057 grad= 17.1493204 ANGL= 63.4494808 |
| BOND= 10.8427462 CDIH= 194.5153545 HBDA= 3.2283349 |
| IMPR= 377.2650719 VDW= 0.0000000 eefxpot= -395.1936488 |
| hbond= 8.6433968 noe= 677.1701135 tDB= 117.7847559 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step= 75 ---- time= 0.40431 ---- delta_t= 0.0068021 --*
| E(kin)+E(poten)= 2394.513 E(kin)= 1318.564 temperature= 1920.496 |
| E(poten)= 1075.9494355 grad= 15.9451675 ANGL= 55.2170985 |
| BOND= 2.1840320 CDIH= 182.3575380 HBDA= 1.7036022 |
| IMPR= 353.3200940 VDW= 0.0000000 eefxpot= -332.4985925 |
| hbond= 5.7963390 noe= 689.8914190 tDB= 117.9779053 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 1937.50
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step= 0 ---- time= 0 ---- delta_t= 0.0068021 --*
| E(kin)+E(poten)= 2404.590 E(kin)= 1318.564 temperature= 1920.496 |
| E(poten)= 1086.0263985 grad= 16.0211690 ANGL= 55.3993951 |
| BOND= 2.1840320 CDIH= 182.3575380 HBDA= 1.7036022 |
| IMPR= 356.2587974 VDW= 0.0000000 eefxpot= -335.2641151 |
| hbond= 5.7963390 noe= 696.6446354 tDB= 120.9461745 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step= 70 ---- time= 0.40336 ---- delta_t= 0.0068092 --*
| E(kin)+E(poten)= 2426.616 E(kin)= 1347.100 temperature= 1962.059 |
| E(poten)= 1079.5159455 grad= 15.8568176 ANGL= 48.6774579 |
| BOND= 6.0627027 CDIH= 198.5711881 HBDA= 6.4261052 |
| IMPR= 405.4088227 VDW= 0.0000000 eefxpot= -376.3663636 |
| hbond= 9.2317166 noe= 659.6983632 tDB= 121.8059526 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 1925.00
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step= 0 ---- time= 0 ---- delta_t= 0.0068092 --*
| E(kin)+E(poten)= 2436.540 E(kin)= 1347.100 temperature= 1962.059 |
| E(poten)= 1089.4403626 grad= 15.9305311 ANGL= 48.8381674 |
| BOND= 6.0627027 CDIH= 198.5711881 HBDA= 6.4261052 |
| IMPR= 408.7805953 VDW= 0.0000000 eefxpot= -379.4965909 |
| hbond= 9.2317166 noe= 666.1559939 tDB= 124.8704844 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step= 68 ---- time= 0.4053 ---- delta_t= 0.006394 --*
| E(kin)+E(poten)= 2370.628 E(kin)= 1329.129 temperature= 1935.884 |
| E(poten)= 1041.4994458 grad= 14.5852517 ANGL= 41.6312543 |
| BOND= 8.1244491 CDIH= 142.7786991 HBDA= 3.7405605 |
| IMPR= 351.7881152 VDW= 0.0000000 eefxpot= -305.6668893 |
| hbond= 9.1001593 noe= 665.8949944 tDB= 124.1081033 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 1912.50
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step= 0 ---- time= 0 ---- delta_t= 0.006394 --*
| E(kin)+E(poten)= 2380.790 E(kin)= 1329.129 temperature= 1935.884 |
| E(poten)= 1051.6612822 grad= 14.6624084 ANGL= 41.7686949 |
| BOND= 8.1244491 CDIH= 142.7786991 HBDA= 3.7405605 |
| IMPR= 354.7139517 VDW= 0.0000000 eefxpot= -308.2091337 |
| hbond= 9.1001593 noe= 672.4133220 tDB= 127.2305794 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step= 69 ---- time= 0.40251 ---- delta_t= 0.0066624 --*
| E(kin)+E(poten)= 2310.653 E(kin)= 1289.301 temperature= 1877.875 |
| E(poten)= 1021.3520856 grad= 15.2476874 ANGL= 46.5945894 |
| BOND= 2.3312397 CDIH= 130.6168087 HBDA= 3.8044247 |
| IMPR= 344.0994576 VDW= 0.0000000 eefxpot= -369.4960104 |
| hbond= 7.9588796 noe= 730.3983775 tDB= 125.0443188 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 1900.00
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step= 0 ---- time= 0 ---- delta_t= 0.0066624 --*
| E(kin)+E(poten)= 2320.891 E(kin)= 1289.301 temperature= 1877.875 |
| E(poten)= 1031.5904945 grad= 15.3292678 ANGL= 46.7484232 |
| BOND= 2.3312397 CDIH= 130.6168087 HBDA= 3.8044247 |
| IMPR= 346.9612974 VDW= 0.0000000 eefxpot= -372.5690707 |
| hbond= 7.9588796 noe= 737.5481233 tDB= 128.1903686 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step= 60 ---- time= 0.40314 ---- delta_t= 0.0073446 --*
| E(kin)+E(poten)= 2339.881 E(kin)= 1332.724 temperature= 1941.120 |
| E(poten)= 1007.1575285 grad= 14.9110322 ANGL= 49.0715791 |
| BOND= 4.5436320 CDIH= 200.2407673 HBDA= 7.0921497 |
| IMPR= 298.5789142 VDW= 0.0000000 eefxpot= -406.1588792 |
| hbond= 9.6559026 noe= 714.6302890 tDB= 129.5031737 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 1887.50
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step= 0 ---- time= 0 ---- delta_t= 0.0073446 --*
| E(kin)+E(poten)= 2349.402 E(kin)= 1332.724 temperature= 1941.120 |
| E(poten)= 1016.6783212 grad= 14.9779290 ANGL= 49.2335806 |
| BOND= 4.5436320 CDIH= 200.2407673 HBDA= 7.0921497 |
| IMPR= 301.0622634 VDW= 0.0000000 eefxpot= -409.5369956 |
| hbond= 9.6559026 noe= 721.6256483 tDB= 132.7613728 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step= 61 ---- time= 0.40628 ---- delta_t= 0.0073804 --*
| E(kin)+E(poten)= 2324.747 E(kin)= 1306.221 temperature= 1902.519 |
| E(poten)= 1018.5256545 grad= 15.1579707 ANGL= 56.0391692 |
| BOND= 3.8973236 CDIH= 170.5037122 HBDA= 1.0016624 |
| IMPR= 366.1701335 VDW= 0.0000000 eefxpot= -420.3784834 |
| hbond= 1.0865139 noe= 706.7798333 tDB= 133.4257899 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 1875.00
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step= 0 ---- time= 0 ---- delta_t= 0.0073804 --*
| E(kin)+E(poten)= 2334.756 E(kin)= 1306.221 temperature= 1902.519 |
| E(poten)= 1028.5352730 grad= 15.2337208 ANGL= 56.2241870 |
| BOND= 3.8973236 CDIH= 170.5037122 HBDA= 1.0016624 |
| IMPR= 369.2155656 VDW= 0.0000000 eefxpot= -423.8747657 |
| hbond= 1.0865139 noe= 713.6983661 tDB= 136.7827080 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step= 63 ---- time= 0.40556 ---- delta_t= 0.006888 --*
| E(kin)+E(poten)= 2347.024 E(kin)= 1273.467 temperature= 1854.813 |
| E(poten)= 1073.5568278 grad= 16.3768379 ANGL= 59.3903781 |
| BOND= 6.4943217 CDIH= 161.0139386 HBDA= 3.6949979 |
| IMPR= 399.2731299 VDW= 0.0000000 eefxpot= -415.9815484 |
| hbond= 7.0579419 noe= 716.3485873 tDB= 136.2650809 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 1862.50
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step= 0 ---- time= 0 ---- delta_t= 0.006888 --*
| E(kin)+E(poten)= 2357.521 E(kin)= 1273.467 temperature= 1854.813 |
| E(poten)= 1084.0544284 grad= 16.4581347 ANGL= 59.5864437 |
| BOND= 6.4943217 CDIH= 161.0139386 HBDA= 3.6949979 |
| IMPR= 402.5939670 VDW= 0.0000000 eefxpot= -419.4413530 |
| hbond= 7.0579419 noe= 723.3607531 tDB= 139.6934174 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step= 61 ---- time= 0.4067 ---- delta_t= 0.006966 --*
| E(kin)+E(poten)= 2305.816 E(kin)= 1258.172 temperature= 1832.536 |
| E(poten)= 1047.6436307 grad= 16.4814950 ANGL= 70.1640357 |
| BOND= 8.3722423 CDIH= 177.9296751 HBDA= 2.2833423 |
| IMPR= 346.9742137 VDW= 0.0000000 eefxpot= -383.2015227 |
| hbond= 4.0393636 noe= 680.3818218 tDB= 140.7004589 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 1850.00
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step= 0 ---- time= 0 ---- delta_t= 0.006966 --*
| E(kin)+E(poten)= 2315.946 E(kin)= 1258.172 temperature= 1832.536 |
| E(poten)= 1057.7739934 grad= 16.5592363 ANGL= 70.3956807 |
| BOND= 8.3722423 CDIH= 177.9296751 HBDA= 2.2833423 |
| IMPR= 349.8600654 VDW= 0.0000000 eefxpot= -386.3886839 |
| hbond= 4.0393636 noe= 687.0419254 tDB= 144.2403826 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step= 63 ---- time= 0.40675 ---- delta_t= 0.0077238 --*
| E(kin)+E(poten)= 2284.917 E(kin)= 1312.186 temperature= 1911.206 |
| E(poten)= 972.7313295 grad= 15.8603260 ANGL= 45.6457281 |
| BOND= 1.5440040 CDIH= 178.0397932 HBDA= 0.9636378 |
| IMPR= 342.2261052 VDW= 0.0000000 eefxpot= -410.9059622 |
| hbond= 0.0104283 noe= 672.2482643 tDB= 142.9593309 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 1837.50
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step= 0 ---- time= 0 ---- delta_t= 0.0077238 --*
| E(kin)+E(poten)= 2294.674 E(kin)= 1312.186 temperature= 1911.206 |
| E(poten)= 982.4881094 grad= 15.9355466 ANGL= 45.7964254 |
| BOND= 1.5440040 CDIH= 178.0397932 HBDA= 0.9636378 |
| IMPR= 345.0723825 VDW= 0.0000000 eefxpot= -414.3234463 |
| hbond= 0.0104283 noe= 678.8287898 tDB= 146.5560948 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step= 60 ---- time= 0.40039 ---- delta_t= 0.0070519 --*
| E(kin)+E(poten)= 2303.761 E(kin)= 1276.447 temperature= 1859.153 |
| E(poten)= 1027.3139796 grad= 15.9966935 ANGL= 44.4537291 |
| BOND= 15.4058430 CDIH= 183.0708445 HBDA= 0.0000000 |
| IMPR= 345.3126156 VDW= 0.0000000 eefxpot= -434.5030306 |
| hbond= 0.3904912 noe= 726.2351890 tDB= 146.9482978 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 1825.00
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step= 0 ---- time= 0 ---- delta_t= 0.0070519 --*
| E(kin)+E(poten)= 2313.972 E(kin)= 1276.447 temperature= 1859.153 |
| E(poten)= 1037.5250107 grad= 16.0681045 ANGL= 44.6004885 |
| BOND= 15.4058430 CDIH= 183.0708445 HBDA= 0.0000000 |
| IMPR= 348.1846299 VDW= 0.0000000 eefxpot= -438.1168544 |
| hbond= 0.3904912 noe= 733.3441533 tDB= 150.6454147 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step= 65 ---- time= 0.40546 ---- delta_t= 0.0067813 --*
| E(kin)+E(poten)= 2318.198 E(kin)= 1223.017 temperature= 1781.332 |
| E(poten)= 1095.1805132 grad= 16.0387199 ANGL= 43.0120174 |
| BOND= 7.3819795 CDIH= 197.5123021 HBDA= 0.1049400 |
| IMPR= 356.6990834 VDW= 0.0000000 eefxpot= -431.6070091 |
| hbond= 4.4929870 noe= 767.2960135 tDB= 150.2881995 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 1812.50
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step= 0 ---- time= 0 ---- delta_t= 0.0067813 --*
| E(kin)+E(poten)= 2329.009 E(kin)= 1223.017 temperature= 1781.332 |
| E(poten)= 1105.9915403 grad= 16.1151362 ANGL= 43.1540200 |
| BOND= 7.3819795 CDIH= 197.5123021 HBDA= 0.1049400 |
| IMPR= 359.6657836 VDW= 0.0000000 eefxpot= -435.1967257 |
| hbond= 4.4929870 noe= 774.8069049 tDB= 154.0693489 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step= 60 ---- time= 0.40002 ---- delta_t= 0.0069191 --*
| E(kin)+E(poten)= 2328.857 E(kin)= 1266.255 temperature= 1844.308 |
| E(poten)= 1062.6017904 grad= 15.9113961 ANGL= 46.5128641 |
| BOND= 8.2520420 CDIH= 160.4518820 HBDA= 0.4166016 |
| IMPR= 402.6702561 VDW= 0.0000000 eefxpot= -394.4594636 |
| hbond= 0.2736669 noe= 683.9259665 tDB= 154.5579749 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 1800.00
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step= 0 ---- time= 0 ---- delta_t= 0.0069191 --*
| E(kin)+E(poten)= 2339.662 E(kin)= 1266.255 temperature= 1844.308 |
| E(poten)= 1073.4070294 grad= 15.9932713 ANGL= 46.6664260 |
| BOND= 8.2520420 CDIH= 160.4518820 HBDA= 0.4166016 |
| IMPR= 406.0191879 VDW= 0.0000000 eefxpot= -397.7401078 |
| hbond= 0.2736669 noe= 690.6207727 tDB= 158.4465581 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step= 74 ---- time= 0.40232 ---- delta_t= 0.0050763 --*
| E(kin)+E(poten)= 2307.722 E(kin)= 1238.071 temperature= 1803.258 |
| E(poten)= 1069.6504584 grad= 16.7769393 ANGL= 51.9985578 |
| BOND= 15.1941559 CDIH= 171.4457626 HBDA= 3.8213591 |
| IMPR= 416.8352922 VDW= 0.0000000 eefxpot= -458.3010238 |
| hbond= 0.9836363 noe= 709.5839755 tDB= 158.0887429 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 1787.50
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step= 0 ---- time= 0 ---- delta_t= 0.0050763 --*
| E(kin)+E(poten)= 2318.472 E(kin)= 1238.071 temperature= 1803.258 |
| E(poten)= 1080.4005339 grad= 16.8550442 ANGL= 52.1702305 |
| BOND= 15.1941559 CDIH= 171.4457626 HBDA= 3.8213591 |
| IMPR= 420.3022205 VDW= 0.0000000 eefxpot= -462.1128335 |
| hbond= 0.9836363 noe= 716.5298617 tDB= 162.0661409 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step= 75 ---- time= 0.40046 ---- delta_t= 0.0068751 --*
| E(kin)+E(poten)= 2318.938 E(kin)= 1231.139 temperature= 1793.162 |
| E(poten)= 1087.7987897 grad= 17.6747107 ANGL= 63.1308700 |
| BOND= 11.2129406 CDIH= 196.8050907 HBDA= 0.6733443 |
| IMPR= 408.7454992 VDW= 0.0000000 eefxpot= -408.9881639 |
| hbond= 2.5791638 noe= 652.5857488 tDB= 161.0542961 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 1775.00
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step= 0 ---- time= 0 ---- delta_t= 0.0068751 --*
| E(kin)+E(poten)= 2329.585 E(kin)= 1231.139 temperature= 1793.162 |
| E(poten)= 1098.4452590 grad= 17.7590775 ANGL= 63.3392933 |
| BOND= 11.2129406 CDIH= 196.8050907 HBDA= 0.6733443 |
| IMPR= 412.1450916 VDW= 0.0000000 eefxpot= -412.3897746 |
| hbond= 2.5791638 noe= 658.9737986 tDB= 165.1063107 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step= 68 ---- time= 0.40057 ---- delta_t= 0.0069615 --*
| E(kin)+E(poten)= 2338.328 E(kin)= 1233.369 temperature= 1796.409 |
| E(poten)= 1104.9590220 grad= 16.3629522 ANGL= 43.4697893 |
| BOND= 1.9145130 CDIH= 189.6260718 HBDA= 0.6525542 |
| IMPR= 436.9689759 VDW= 0.0000000 eefxpot= -442.7158535 |
| hbond= 4.9189014 noe= 705.7768007 tDB= 164.3472692 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 1762.50
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step= 0 ---- time= 0 ---- delta_t= 0.0069615 --*
| E(kin)+E(poten)= 2349.467 E(kin)= 1233.369 temperature= 1796.409 |
| E(poten)= 1116.0983266 grad= 16.4508404 ANGL= 43.6132992 |
| BOND= 1.9145130 CDIH= 189.6260718 HBDA= 0.6525542 |
| IMPR= 440.6032851 VDW= 0.0000000 eefxpot= -446.3979600 |
| hbond= 4.9189014 noe= 712.6855371 tDB= 168.4821248 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step= 72 ---- time= 0.40374 ---- delta_t= 0.0054044 --*
| E(kin)+E(poten)= 2256.625 E(kin)= 1207.344 temperature= 1758.503 |
| E(poten)= 1049.2817247 grad= 16.4897459 ANGL= 51.3758457 |
| BOND= 4.3892396 CDIH= 210.7349177 HBDA= 1.9090892 |
| IMPR= 367.3893416 VDW= 0.0000000 eefxpot= -466.7630158 |
| hbond= 1.5741036 noe= 709.0856534 tDB= 169.5865496 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 1750.00
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step= 0 ---- time= 0 ---- delta_t= 0.0054044 --*
| E(kin)+E(poten)= 2267.176 E(kin)= 1207.344 temperature= 1758.503 |
| E(poten)= 1059.8325718 grad= 16.5642731 ANGL= 51.5454670 |
| BOND= 4.3892396 CDIH= 210.7349177 HBDA= 1.9090892 |
| IMPR= 370.4449575 VDW= 0.0000000 eefxpot= -470.6451330 |
| hbond= 1.5741036 noe= 716.0266849 tDB= 173.8532452 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step= 69 ---- time= 0.40164 ---- delta_t= 0.0070971 --*
| E(kin)+E(poten)= 2292.595 E(kin)= 1217.700 temperature= 1773.588 |
| E(poten)= 1074.8945620 grad= 16.3964444 ANGL= 57.7690798 |
| BOND= 10.2283791 CDIH= 217.2144321 HBDA= 0.9152713 |
| IMPR= 369.9141760 VDW= 0.0000000 eefxpot= -501.2545247 |
| hbond= 0.1948671 noe= 746.9164274 tDB= 172.9964539 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 1737.50
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step= 0 ---- time= 0 ---- delta_t= 0.0070971 --*
| E(kin)+E(poten)= 2303.357 E(kin)= 1217.700 temperature= 1773.588 |
| E(poten)= 1085.6568389 grad= 16.4700359 ANGL= 57.9598002 |
| BOND= 10.2283791 CDIH= 217.2144321 HBDA= 0.9152713 |
| IMPR= 372.9907045 VDW= 0.0000000 eefxpot= -505.4233939 |
| hbond= 0.1948671 noe= 754.2278488 tDB= 177.3489296 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step= 63 ---- time= 0.40075 ---- delta_t= 0.0067766 --*
| E(kin)+E(poten)= 2238.771 E(kin)= 1208.234 temperature= 1759.801 |
| E(poten)= 1030.5362195 grad= 16.5085379 ANGL= 47.3075510 |
| BOND= 9.0602676 CDIH= 237.3714336 HBDA= 0.5268452 |
| IMPR= 308.8974118 VDW= 0.0000000 eefxpot= -431.2668384 |
| hbond= 7.1789367 noe= 672.5340068 tDB= 178.9266053 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 1725.00
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step= 0 ---- time= 0 ---- delta_t= 0.0067766 --*
| E(kin)+E(poten)= 2248.994 E(kin)= 1208.234 temperature= 1759.801 |
| E(poten)= 1040.7595888 grad= 16.5823709 ANGL= 47.4637323 |
| BOND= 9.0602676 CDIH= 237.3714336 HBDA= 0.5268452 |
| IMPR= 311.4665145 VDW= 0.0000000 eefxpot= -434.8536888 |
| hbond= 7.1789367 noe= 679.1172713 tDB= 183.4282766 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step= 68 ---- time= 0.40173 ---- delta_t= 0.0055952 --*
| E(kin)+E(poten)= 2237.529 E(kin)= 1201.088 temperature= 1749.393 |
| E(poten)= 1036.4406175 grad= 16.3984558 ANGL= 40.8839590 |
| BOND= 11.1391929 CDIH= 237.9479135 HBDA= 5.2037856 |
| IMPR= 385.9974200 VDW= 0.0000000 eefxpot= -503.6741317 |
| hbond= 1.4382962 noe= 675.5323707 tDB= 181.9718113 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 1712.50
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step= 0 ---- time= 0 ---- delta_t= 0.0055952 --*
| E(kin)+E(poten)= 2247.876 E(kin)= 1201.088 temperature= 1749.393 |
| E(poten)= 1046.7878473 grad= 16.4724265 ANGL= 41.0189374 |
| BOND= 11.1391929 CDIH= 237.9479135 HBDA= 5.2037856 |
| IMPR= 389.2078359 VDW= 0.0000000 eefxpot= -507.8632879 |
| hbond= 1.4382962 noe= 682.1450856 tDB= 186.5500880 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step= 79 ---- time= 0.40303 ---- delta_t= 0.0066599 --*
| E(kin)+E(poten)= 2250.646 E(kin)= 1149.216 temperature= 1673.840 |
| E(poten)= 1101.4301034 grad= 17.4541376 ANGL= 65.8295443 |
| BOND= 13.1229256 CDIH= 266.4701427 HBDA= 1.4869535 |
| IMPR= 323.3831334 VDW= 0.0000000 eefxpot= -422.0678618 |
| hbond= 6.3922419 noe= 659.2749783 tDB= 187.5380454 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 1700.00
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step= 0 ---- time= 0 ---- delta_t= 0.0066599 --*
| E(kin)+E(poten)= 2261.214 E(kin)= 1149.216 temperature= 1673.840 |
| E(poten)= 1111.9984720 grad= 17.5302365 ANGL= 66.0468740 |
| BOND= 13.1229256 CDIH= 266.4701427 HBDA= 1.4869535 |
| IMPR= 326.0727487 VDW= 0.0000000 eefxpot= -425.5782495 |
| hbond= 6.3922419 noe= 665.7284492 tDB= 192.2563858 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step= 63 ---- time= 0.40183 ---- delta_t= 0.0070786 --*
| E(kin)+E(poten)= 2228.046 E(kin)= 1144.690 temperature= 1667.248 |
| E(poten)= 1083.3567068 grad= 17.5187177 ANGL= 69.2056753 |
| BOND= 5.5840942 CDIH= 276.1612137 HBDA= 3.9076624 |
| IMPR= 369.6096907 VDW= 0.0000000 eefxpot= -467.4140878 |
| hbond= 3.3224022 noe= 631.7862995 tDB= 191.1937566 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 1687.50
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step= 0 ---- time= 0 ---- delta_t= 0.0070786 --*
| E(kin)+E(poten)= 2238.456 E(kin)= 1144.690 temperature= 1667.248 |
| E(poten)= 1093.7664469 grad= 17.5957759 ANGL= 69.4341526 |
| BOND= 5.5840942 CDIH= 276.1612137 HBDA= 3.9076624 |
| IMPR= 372.6837645 VDW= 0.0000000 eefxpot= -471.3016087 |
| hbond= 3.3224022 noe= 637.9707137 tDB= 196.0040522 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step= 66 ---- time= 0.40713 ---- delta_t= 0.0078379 --*
| E(kin)+E(poten)= 2119.814 E(kin)= 1162.235 temperature= 1692.803 |
| E(poten)= 957.5789939 grad= 15.5883341 ANGL= 51.9780252 |
| BOND= 1.4479884 CDIH= 250.6649420 HBDA= 2.4683558 |
| IMPR= 318.1387072 VDW= 0.0000000 eefxpot= -507.1891032 |
| hbond= 2.8007294 noe= 639.3550852 tDB= 197.9142641 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 1675.00
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step= 0 ---- time= 0 ---- delta_t= 0.0078379 --*
| E(kin)+E(poten)= 2129.651 E(kin)= 1162.235 temperature= 1692.803 |
| E(poten)= 967.4161363 grad= 15.6592339 ANGL= 52.1496261 |
| BOND= 1.4479884 CDIH= 250.6649420 HBDA= 2.4683558 |
| IMPR= 320.7846930 VDW= 0.0000000 eefxpot= -511.4074368 |
| hbond= 2.8007294 noe= 645.6135680 tDB= 202.8936705 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step= 69 ---- time= 0.40399 ---- delta_t= 0.0056883 --*
| E(kin)+E(poten)= 2223.074 E(kin)= 1147.062 temperature= 1670.702 |
| E(poten)= 1076.0128719 grad= 16.4863628 ANGL= 52.8033786 |
| BOND= 7.1729652 CDIH= 233.3272603 HBDA= 0.5538979 |
| IMPR= 340.2243835 VDW= 0.0000000 eefxpot= -435.1394866 |
| hbond= 5.6074936 noe= 665.7306097 tDB= 205.7323697 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 1662.50
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step= 0 ---- time= 0 ---- delta_t= 0.0056883 --*
| E(kin)+E(poten)= 2234.152 E(kin)= 1147.062 temperature= 1670.702 |
| E(poten)= 1087.0906149 grad= 16.5626856 ANGL= 52.9777100 |
| BOND= 7.1729652 CDIH= 233.3272603 HBDA= 0.5538979 |
| IMPR= 343.0540686 VDW= 0.0000000 eefxpot= -438.7585915 |
| hbond= 5.6074936 noe= 672.2473651 tDB= 210.9084458 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step= 68 ---- time= 0.40627 ---- delta_t= 0.0071772 --*
| E(kin)+E(poten)= 2195.693 E(kin)= 1130.875 temperature= 1647.126 |
| E(poten)= 1064.8183063 grad= 16.1705826 ANGL= 54.4627978 |
| BOND= 7.6873417 CDIH= 198.2567226 HBDA= 1.5021838 |
| IMPR= 305.6359648 VDW= 0.0000000 eefxpot= -496.5355277 |
| hbond= 5.2274200 noe= 780.6161360 tDB= 207.9652673 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 1650.00
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step= 0 ---- time= 0 ---- delta_t= 0.0071772 --*
| E(kin)+E(poten)= 2207.159 E(kin)= 1130.875 temperature= 1647.126 |
| E(poten)= 1076.2840052 grad= 16.2422909 ANGL= 54.6426032 |
| BOND= 7.6873417 CDIH= 198.2567226 HBDA= 1.5021838 |
| IMPR= 308.1779012 VDW= 0.0000000 eefxpot= -500.6651521 |
| hbond= 5.2274200 noe= 788.2574346 tDB= 213.1975502 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step= 61 ---- time= 0.40285 ---- delta_t= 0.005875 --*
| E(kin)+E(poten)= 2183.934 E(kin)= 1152.279 temperature= 1678.301 |
| E(poten)= 1031.6557477 grad= 15.2527937 ANGL= 40.4550084 |
| BOND= 4.8949196 CDIH= 173.4071281 HBDA= 1.1459146 |
| IMPR= 344.9799514 VDW= 0.0000000 eefxpot= -512.8374042 |
| hbond= 10.9967498 noe= 755.1657074 tDB= 213.4477724 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 1637.50
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step= 0 ---- time= 0 ---- delta_t= 0.005875 --*
| E(kin)+E(poten)= 2195.434 E(kin)= 1152.279 temperature= 1678.301 |
| E(poten)= 1043.1555283 grad= 15.3283187 ANGL= 40.5885694 |
| BOND= 4.8949196 CDIH= 173.4071281 HBDA= 1.1459146 |
| IMPR= 347.8492364 VDW= 0.0000000 eefxpot= -517.1028017 |
| hbond= 10.9967498 noe= 762.5578429 tDB= 218.8179691 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step= 72 ---- time= 0.40155 ---- delta_t= 0.0060215 --*
| E(kin)+E(poten)= 2217.444 E(kin)= 1128.600 temperature= 1643.813 |
| E(poten)= 1088.8439940 grad= 17.2059205 ANGL= 57.0005101 |
| BOND= 6.0473594 CDIH= 246.3405200 HBDA= 1.2194577 |
| IMPR= 353.1723455 VDW= 0.0000000 eefxpot= -523.6583182 |
| hbond= 8.6309718 noe= 723.4186421 tDB= 216.6725055 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 1625.00
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step= 0 ---- time= 0 ---- delta_t= 0.0060215 --*
| E(kin)+E(poten)= 2228.747 E(kin)= 1128.600 temperature= 1643.813 |
| E(poten)= 1100.1469282 grad= 17.2822681 ANGL= 57.1886955 |
| BOND= 6.0473594 CDIH= 246.3405200 HBDA= 1.2194577 |
| IMPR= 356.1096982 VDW= 0.0000000 eefxpot= -528.0136114 |
| hbond= 8.6309718 noe= 730.4999941 tDB= 222.1238429 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step= 65 ---- time= 0.40364 ---- delta_t= 0.0063523 --*
| E(kin)+E(poten)= 2165.428 E(kin)= 1115.895 temperature= 1625.308 |
| E(poten)= 1049.5323123 grad= 16.4871940 ANGL= 46.7169304 |
| BOND= 1.5952054 CDIH= 217.7597669 HBDA= 7.5174816 |
| IMPR= 365.1538384 VDW= 0.0000000 eefxpot= -549.4947604 |
| hbond= 2.8117310 noe= 732.0905953 tDB= 225.3815237 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 1612.50
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step= 0 ---- time= 0 ---- delta_t= 0.0063523 --*
| E(kin)+E(poten)= 2176.885 E(kin)= 1115.895 temperature= 1625.308 |
| E(poten)= 1060.9900968 grad= 16.5655153 ANGL= 46.8711630 |
| BOND= 1.5952054 CDIH= 217.7597669 HBDA= 7.5174816 |
| IMPR= 368.1908803 VDW= 0.0000000 eefxpot= -554.0649946 |
| hbond= 2.8117310 noe= 739.2569067 tDB= 231.0519565 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step= 64 ---- time= 0.40533 ---- delta_t= 0.0063882 --*
| E(kin)+E(poten)= 2137.354 E(kin)= 1108.179 temperature= 1614.069 |
| E(poten)= 1029.1757158 grad= 17.0495074 ANGL= 36.8548580 |
| BOND= 5.2976330 CDIH= 231.9356722 HBDA= 0.0007847 |
| IMPR= 373.2529379 VDW= 0.0000000 eefxpot= -567.6925185 |
| hbond= 0.9993978 noe= 719.0782418 tDB= 229.4487088 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 1600.00
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step= 0 ---- time= 0 ---- delta_t= 0.0063882 --*
| E(kin)+E(poten)= 2148.670 E(kin)= 1108.179 temperature= 1614.069 |
| E(poten)= 1040.4919244 grad= 17.1263361 ANGL= 36.9765291 |
| BOND= 5.2976330 CDIH= 231.9356722 HBDA= 0.0007847 |
| IMPR= 376.3572752 VDW= 0.0000000 eefxpot= -572.4140060 |
| hbond= 0.9993978 noe= 726.1171629 tDB= 235.2214754 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step= 71 ---- time= 0.40465 ---- delta_t= 0.006163 --*
| E(kin)+E(poten)= 2119.249 E(kin)= 1105.060 temperature= 1609.526 |
| E(poten)= 1014.1899371 grad= 16.5503949 ANGL= 59.6867837 |
| BOND= 12.4308162 CDIH= 182.5347508 HBDA= 0.1994926 |
| IMPR= 313.7243360 VDW= 0.0000000 eefxpot= -500.7109758 |
| hbond= 7.4281238 noe= 704.7074251 tDB= 234.1891847 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 1587.50
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step= 0 ---- time= 0 ---- delta_t= 0.006163 --*
| E(kin)+E(poten)= 2130.682 E(kin)= 1105.060 temperature= 1609.526 |
| E(poten)= 1025.6220940 grad= 16.6328207 ANGL= 59.8838428 |
| BOND= 12.4308162 CDIH= 182.5347508 HBDA= 0.1994926 |
| IMPR= 316.3336107 VDW= 0.0000000 eefxpot= -504.8754360 |
| hbond= 7.4281238 noe= 711.6056521 tDB= 240.0812411 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step= 68 ---- time= 0.40369 ---- delta_t= 0.0067734 --*
| E(kin)+E(poten)= 2150.258 E(kin)= 1087.599 temperature= 1584.094 |
| E(poten)= 1062.6596253 grad= 17.5085290 ANGL= 54.4655968 |
| BOND= 11.2003366 CDIH= 196.9617139 HBDA= 2.8561163 |
| IMPR= 387.0077180 VDW= 0.0000000 eefxpot= -532.0752281 |
| hbond= 4.1276432 noe= 698.4301935 tDB= 239.6855351 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 1575.00
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step= 0 ---- time= 0 ---- delta_t= 0.0067734 --*
| E(kin)+E(poten)= 2162.099 E(kin)= 1087.599 temperature= 1584.094 |
| E(poten)= 1074.4999877 grad= 17.5959240 ANGL= 54.6454100 |
| BOND= 11.2003366 CDIH= 196.9617139 HBDA= 2.8561163 |
| IMPR= 390.2264304 VDW= 0.0000000 eefxpot= -536.5004554 |
| hbond= 4.1276432 noe= 705.2669408 tDB= 245.7158520 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step= 60 ---- time= 0.40059 ---- delta_t= 0.0067887 --*
| E(kin)+E(poten)= 2120.930 E(kin)= 1073.785 temperature= 1563.974 |
| E(poten)= 1047.1454497 grad= 16.2206607 ANGL= 65.6806605 |
| BOND= 5.3664022 CDIH= 193.1365853 HBDA= 1.4755990 |
| IMPR= 327.7726051 VDW= 0.0000000 eefxpot= -558.0500659 |
| hbond= 1.3429242 noe= 763.8833488 tDB= 246.5373904 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 1562.50
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step= 0 ---- time= 0 ---- delta_t= 0.0067887 --*
| E(kin)+E(poten)= 2132.912 E(kin)= 1073.785 temperature= 1563.974 |
| E(poten)= 1059.1272107 grad= 16.3032844 ANGL= 65.8974973 |
| BOND= 5.3664022 CDIH= 193.1365853 HBDA= 1.4755990 |
| IMPR= 330.4987890 VDW= 0.0000000 eefxpot= -562.6915371 |
| hbond= 1.3429242 noe= 771.3608285 tDB= 252.7401223 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step= 76 ---- time= 0.40198 ---- delta_t= 0.0052479 --*
| E(kin)+E(poten)= 2145.506 E(kin)= 1058.412 temperature= 1541.584 |
| E(poten)= 1087.0937471 grad= 16.7078193 ANGL= 38.9249664 |
| BOND= 11.7890517 CDIH= 209.9063120 HBDA= 7.6037106 |
| IMPR= 350.3229270 VDW= 0.0000000 eefxpot= -549.6035682 |
| hbond= 3.2006568 noe= 761.8507542 tDB= 253.0989367 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 1550.00
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step= 0 ---- time= 0 ---- delta_t= 0.0052479 --*
| E(kin)+E(poten)= 2157.802 E(kin)= 1058.412 temperature= 1541.584 |
| E(poten)= 1099.3902837 grad= 16.7868730 ANGL= 39.0534758 |
| BOND= 11.7890517 CDIH= 209.9063120 HBDA= 7.6037106 |
| IMPR= 353.2366011 VDW= 0.0000000 eefxpot= -554.1746812 |
| hbond= 3.2006568 noe= 769.3084219 tDB= 259.4667351 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step= 75 ---- time= 0.40672 ---- delta_t= 0.0069416 --*
| E(kin)+E(poten)= 2132.313 E(kin)= 1068.918 temperature= 1556.886 |
| E(poten)= 1063.3943341 grad= 17.4494129 ANGL= 45.6066163 |
| BOND= 5.6172246 CDIH= 263.5692447 HBDA= 0.0521802 |
| IMPR= 334.7520337 VDW= 0.0000000 eefxpot= -575.4583915 |
| hbond= 0.8734159 noe= 729.0825847 tDB= 259.2994254 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 1537.50
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step= 0 ---- time= 0 ---- delta_t= 0.0069416 --*
| E(kin)+E(poten)= 2144.122 E(kin)= 1068.918 temperature= 1556.886 |
| E(poten)= 1075.2035393 grad= 17.5262712 ANGL= 45.7571872 |
| BOND= 5.6172246 CDIH= 263.5692447 HBDA= 0.0521802 |
| IMPR= 337.5361344 VDW= 0.0000000 eefxpot= -580.2444239 |
| hbond= 0.8734159 noe= 736.2193752 tDB= 265.8232009 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step= 64 ---- time= 0.40511 ---- delta_t= 0.0065165 --*
| E(kin)+E(poten)= 2146.929 E(kin)= 1071.816 temperature= 1561.107 |
| E(poten)= 1075.1126503 grad= 17.0833271 ANGL= 58.2667015 |
| BOND= 5.0614398 CDIH= 235.8894705 HBDA= 1.0865902 |
| IMPR= 321.7881636 VDW= 0.0000000 eefxpot= -547.3652390 |
| hbond= 3.6833086 noe= 729.7614657 tDB= 266.9407495 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 1525.00
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step= 0 ---- time= 0 ---- delta_t= 0.0065165 --*
| E(kin)+E(poten)= 2159.104 E(kin)= 1071.816 temperature= 1561.107 |
| E(poten)= 1087.2883112 grad= 17.1674156 ANGL= 58.4590620 |
| BOND= 5.0614398 CDIH= 235.8894705 HBDA= 1.0865902 |
| IMPR= 324.4645492 VDW= 0.0000000 eefxpot= -551.9178006 |
| hbond= 3.6833086 noe= 736.9049897 tDB= 273.6567018 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step= 76 ---- time= 0.40144 ---- delta_t= 0.0047881 --*
| E(kin)+E(poten)= 2116.144 E(kin)= 1065.417 temperature= 1551.786 |
| E(poten)= 1050.7271035 grad= 16.1967996 ANGL= 38.9500212 |
| BOND= 2.4963348 CDIH= 230.4214000 HBDA= 3.9791366 |
| IMPR= 283.2525190 VDW= 0.0000000 eefxpot= -516.0305217 |
| hbond= 6.8779365 noe= 730.5609980 tDB= 270.2192791 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 1512.50
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step= 0 ---- time= 0 ---- delta_t= 0.0047881 --*
| E(kin)+E(poten)= 2128.287 E(kin)= 1065.417 temperature= 1551.786 |
| E(poten)= 1062.8696723 grad= 16.2780341 ANGL= 39.0786149 |
| BOND= 2.4963348 CDIH= 230.4214000 HBDA= 3.9791366 |
| IMPR= 285.6083241 VDW= 0.0000000 eefxpot= -520.3223364 |
| hbond= 6.8779365 noe= 737.7122324 tDB= 277.0180294 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step= 86 ---- time= 0.40479 ---- delta_t= 0.0062052 --*
| E(kin)+E(poten)= 2070.602 E(kin)= 1041.336 temperature= 1516.713 |
| E(poten)= 1029.2654107 grad= 16.3344148 ANGL= 45.8224645 |
| BOND= 1.1889993 CDIH= 219.7770058 HBDA= 1.6476321 |
| IMPR= 319.6774285 VDW= 0.0000000 eefxpot= -632.4592869 |
| hbond= 5.8702876 noe= 790.3335777 tDB= 277.4073021 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 1500.00
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step= 0 ---- time= 0 ---- delta_t= 0.0062052 --*
| E(kin)+E(poten)= 2082.867 E(kin)= 1041.336 temperature= 1516.713 |
| E(poten)= 1041.5310496 grad= 16.4118886 ANGL= 45.9737450 |
| BOND= 1.1889993 CDIH= 219.7770058 HBDA= 1.6476321 |
| IMPR= 322.3361770 VDW= 0.0000000 eefxpot= -637.7194334 |
| hbond= 5.8702876 noe= 798.0699820 tDB= 284.3866543 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step= 66 ---- time= 0.40466 ---- delta_t= 0.0056083 --*
| E(kin)+E(poten)= 2055.074 E(kin)= 1016.808 temperature= 1480.987 |
| E(poten)= 1038.2665555 grad= 17.2491060 ANGL= 57.1847089 |
| BOND= 3.0231612 CDIH= 196.5200860 HBDA= 6.5940534 |
| IMPR= 361.8529662 VDW= 0.0000000 eefxpot= -633.6156273 |
| hbond= 3.2121275 noe= 761.7038487 tDB= 281.7912308 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 1487.50
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step= 0 ---- time= 0 ---- delta_t= 0.0056083 --*
| E(kin)+E(poten)= 2067.549 E(kin)= 1016.808 temperature= 1480.987 |
| E(poten)= 1050.7408411 grad= 17.3370377 ANGL= 57.3734959 |
| BOND= 3.0231612 CDIH= 196.5200860 HBDA= 6.5940534 |
| IMPR= 364.8625691 VDW= 0.0000000 eefxpot= -638.8855341 |
| hbond= 3.2121275 noe= 769.1600133 tDB= 288.8808688 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step= 78 ---- time= 0.40154 ---- delta_t= 0.0047068 --*
| E(kin)+E(poten)= 2042.930 E(kin)= 1012.284 temperature= 1474.398 |
| E(poten)= 1030.6457354 grad= 16.6464711 ANGL= 65.9038677 |
| BOND= 2.6510529 CDIH= 177.3882710 HBDA= 7.9625633 |
| IMPR= 370.8274752 VDW= 0.0000000 eefxpot= -618.4449157 |
| hbond= 14.8462703 noe= 720.1034679 tDB= 289.4076828 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 1475.00
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step= 0 ---- time= 0 ---- delta_t= 0.0047068 --*
| E(kin)+E(poten)= 2055.418 E(kin)= 1012.284 temperature= 1474.398 |
| E(poten)= 1043.1341942 grad= 16.7400286 ANGL= 66.1214507 |
| BOND= 2.6510529 CDIH= 177.3882710 HBDA= 7.9625633 |
| IMPR= 373.9116904 VDW= 0.0000000 eefxpot= -623.5885940 |
| hbond= 14.8462703 noe= 727.1524372 tDB= 296.6890523 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step= 83 ---- time= 0.40118 ---- delta_t= 0.0064035 --*
| E(kin)+E(poten)= 2067.935 E(kin)= 1026.141 temperature= 1494.581 |
| E(poten)= 1041.7940523 grad= 16.0821946 ANGL= 47.2286902 |
| BOND= 2.1125574 CDIH= 189.7791645 HBDA= 2.3613494 |
| IMPR= 388.3743429 VDW= 0.0000000 eefxpot= -664.9760910 |
| hbond= 3.2726043 noe= 778.0461092 tDB= 295.5953254 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 1462.50
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step= 0 ---- time= 0 ---- delta_t= 0.0064035 --*
| E(kin)+E(poten)= 2080.844 E(kin)= 1026.141 temperature= 1494.581 |
| E(poten)= 1054.7024864 grad= 16.1730161 ANGL= 47.3846159 |
| BOND= 2.1125574 CDIH= 189.7791645 HBDA= 2.3613494 |
| IMPR= 391.6044496 VDW= 0.0000000 eefxpot= -670.5066925 |
| hbond= 3.2726043 noe= 785.6622192 tDB= 303.0322186 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step= 65 ---- time= 0.40177 ---- delta_t= 0.0076726 --*
| E(kin)+E(poten)= 2054.697 E(kin)= 1021.003 temperature= 1487.097 |
| E(poten)= 1033.6948725 grad= 17.1871782 ANGL= 52.1529095 |
| BOND= 1.5398644 CDIH= 252.9694340 HBDA= 1.8018592 |
| IMPR= 311.9542232 VDW= 0.0000000 eefxpot= -636.1048517 |
| hbond= 0.8165431 noe= 745.5298518 tDB= 303.0350389 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 1450.00
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step= 0 ---- time= 0 ---- delta_t= 0.0076726 --*
| E(kin)+E(poten)= 2067.096 E(kin)= 1021.003 temperature= 1487.097 |
| E(poten)= 1046.0929909 grad= 17.2697741 ANGL= 52.3250897 |
| BOND= 1.5398644 CDIH= 252.9694340 HBDA= 1.8018592 |
| IMPR= 314.5487728 VDW= 0.0000000 eefxpot= -641.3953895 |
| hbond= 0.8165431 noe= 752.8276975 tDB= 310.6591196 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step= 69 ---- time= 0.40357 ---- delta_t= 0.0057544 --*
| E(kin)+E(poten)= 2032.821 E(kin)= 1004.293 temperature= 1462.759 |
| E(poten)= 1028.5275283 grad= 16.7260227 ANGL= 45.7972557 |
| BOND= 5.2490717 CDIH= 204.7008541 HBDA= 10.0501959 |
| IMPR= 319.5517930 VDW= 0.0000000 eefxpot= -668.0251096 |
| hbond= 5.7380256 noe= 790.5023958 tDB= 314.9630461 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 1437.50
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step= 0 ---- time= 0 ---- delta_t= 0.0057544 --*
| E(kin)+E(poten)= 2045.736 E(kin)= 1004.293 temperature= 1462.759 |
| E(poten)= 1041.4427559 grad= 16.8101040 ANGL= 45.9484490 |
| BOND= 5.2490717 CDIH= 204.7008541 HBDA= 10.0501959 |
| IMPR= 322.2095443 VDW= 0.0000000 eefxpot= -673.5811560 |
| hbond= 5.7380256 noe= 798.2404922 tDB= 322.8872792 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step= 80 ---- time= 0.40419 ---- delta_t= 0.0053271 --*
| E(kin)+E(poten)= 2063.843 E(kin)= 976.376 temperature= 1422.098 |
| E(poten)= 1087.4669668 grad= 17.7551240 ANGL= 63.6316650 |
| BOND= 3.0324470 CDIH= 249.6088976 HBDA= 1.2224778 |
| IMPR= 304.7396530 VDW= 0.0000000 eefxpot= -637.6148017 |
| hbond= 4.8372354 noe= 776.0720864 tDB= 321.9373063 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 1425.00
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step= 0 ---- time= 0 ---- delta_t= 0.0053271 --*
| E(kin)+E(poten)= 2076.981 E(kin)= 976.376 temperature= 1422.098 |
| E(poten)= 1100.6047829 grad= 17.8340923 ANGL= 63.8417467 |
| BOND= 3.0324470 CDIH= 249.6088976 HBDA= 1.2224778 |
| IMPR= 307.2742040 VDW= 0.0000000 eefxpot= -642.9179096 |
| hbond= 4.8372354 noe= 783.6687018 tDB= 330.0369822 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step= 67 ---- time= 0.40348 ---- delta_t= 0.0065811 --*
| E(kin)+E(poten)= 2043.856 E(kin)= 980.197 temperature= 1427.663 |
| E(poten)= 1063.6593526 grad= 15.8760533 ANGL= 47.4968079 |
| BOND= 7.1914810 CDIH= 200.7788737 HBDA= 4.1607491 |
| IMPR= 285.1275838 VDW= 0.0000000 eefxpot= -641.6292208 |
| hbond= 3.6591886 noe= 829.3573955 tDB= 327.5164938 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 1412.50
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step= 0 ---- time= 0 ---- delta_t= 0.0065811 --*
| E(kin)+E(poten)= 2057.407 E(kin)= 980.197 temperature= 1427.663 |
| E(poten)= 1077.2103278 grad= 15.9602932 ANGL= 47.6536123 |
| BOND= 7.1914810 CDIH= 200.7788737 HBDA= 4.1607491 |
| IMPR= 287.4989967 VDW= 0.0000000 eefxpot= -646.9656664 |
| hbond= 3.6591886 noe= 837.4762463 tDB= 335.7568466 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step= 77 ---- time= 0.40334 ---- delta_t= 0.0048474 --*
| E(kin)+E(poten)= 2028.616 E(kin)= 965.590 temperature= 1406.387 |
| E(poten)= 1063.0262462 grad= 17.5911326 ANGL= 57.7380207 |
| BOND= 8.0187720 CDIH= 215.4033320 HBDA= 1.9346943 |
| IMPR= 371.0590197 VDW= 0.0000000 eefxpot= -728.0493128 |
| hbond= 1.4847902 noe= 800.3413294 tDB= 335.0956008 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 1400.00
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step= 0 ---- time= 0 ---- delta_t= 0.0048474 --*
| E(kin)+E(poten)= 2042.102 E(kin)= 965.590 temperature= 1406.387 |
| E(poten)= 1076.5128422 grad= 17.6808583 ANGL= 57.9286406 |
| BOND= 8.0187720 CDIH= 215.4033320 HBDA= 1.9346943 |
| IMPR= 374.1451670 VDW= 0.0000000 eefxpot= -734.1045961 |
| hbond= 1.4847902 noe= 808.1756904 tDB= 343.5263518 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step= 75 ---- time= 0.40339 ---- delta_t= 0.0059173 --*
| E(kin)+E(poten)= 1984.594 E(kin)= 968.416 temperature= 1410.504 |
| E(poten)= 1016.1785479 grad= 16.4868231 ANGL= 43.9109762 |
| BOND= 1.9927830 CDIH= 227.7528218 HBDA= 1.1356185 |
| IMPR= 305.8426218 VDW= 0.0000000 eefxpot= -644.9735607 |
| hbond= 1.5019758 noe= 734.9316231 tDB= 344.0836884 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 1387.50
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step= 0 ---- time= 0 ---- delta_t= 0.0059173 --*
| E(kin)+E(poten)= 1997.769 E(kin)= 968.416 temperature= 1410.504 |
| E(poten)= 1029.3534046 grad= 16.5715400 ANGL= 44.0559491 |
| BOND= 1.9927830 CDIH= 227.7528218 HBDA= 1.1356185 |
| IMPR= 308.3862914 VDW= 0.0000000 eefxpot= -650.3377562 |
| hbond= 1.5019758 noe= 742.1253483 tDB= 352.7403729 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step= 72 ---- time= 0.40572 ---- delta_t= 0.006073 --*
| E(kin)+E(poten)= 2027.223 E(kin)= 944.511 temperature= 1375.686 |
| E(poten)= 1082.7124508 grad= 17.6092883 ANGL= 58.3987785 |
| BOND= 17.0119003 CDIH= 258.5970766 HBDA= 9.1660720 |
| IMPR= 326.1494100 VDW= 0.0000000 eefxpot= -671.3959406 |
| hbond= 4.8309469 noe= 724.0065685 tDB= 355.9476387 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 1375.00
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step= 0 ---- time= 0 ---- delta_t= 0.006073 --*
| E(kin)+E(poten)= 2040.587 E(kin)= 944.511 temperature= 1375.686 |
| E(poten)= 1096.0764183 grad= 17.6975842 ANGL= 58.5915761 |
| BOND= 17.0119003 CDIH= 258.5970766 HBDA= 9.1660720 |
| IMPR= 328.8620398 VDW= 0.0000000 eefxpot= -676.9800337 |
| hbond= 4.8309469 noe= 731.0937462 tDB= 364.9030941 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step= 85 ---- time= 0.40122 ---- delta_t= 0.0047452 --*
| E(kin)+E(poten)= 1996.713 E(kin)= 944.434 temperature= 1375.574 |
| E(poten)= 1052.2791684 grad= 16.8602399 ANGL= 49.2427853 |
| BOND= 7.0239917 CDIH= 245.0931732 HBDA= 4.8475765 |
| IMPR= 337.4842635 VDW= 0.0000000 eefxpot= -709.2046274 |
| hbond= 4.8571058 noe= 749.9900080 tDB= 362.9448917 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 1362.50
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step= 0 ---- time= 0 ---- delta_t= 0.0047452 --*
| E(kin)+E(poten)= 2010.257 E(kin)= 944.434 temperature= 1375.574 |
| E(poten)= 1065.8236625 grad= 16.9471708 ANGL= 49.4053546 |
| BOND= 7.0239917 CDIH= 245.0931732 HBDA= 4.8475765 |
| IMPR= 340.2911294 VDW= 0.0000000 eefxpot= -715.1031018 |
| hbond= 4.8571058 noe= 757.3319517 tDB= 372.0764813 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step= 84 ---- time= 0.40365 ---- delta_t= 0.005738 --*
| E(kin)+E(poten)= 1949.811 E(kin)= 930.388 temperature= 1355.116 |
| E(poten)= 1019.4229700 grad= 17.3578708 ANGL= 58.6983355 |
| BOND= 1.0761074 CDIH= 235.5880573 HBDA= 6.1958654 |
| IMPR= 335.3959534 VDW= 0.0000000 eefxpot= -722.2648137 |
| hbond= 1.7456828 noe= 729.2073550 tDB= 373.7804269 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 1350.00
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step= 0 ---- time= 0 ---- delta_t= 0.005738 --*
| E(kin)+E(poten)= 1963.329 E(kin)= 930.388 temperature= 1355.116 |
| E(poten)= 1032.9406350 grad= 17.4494591 ANGL= 58.8921266 |
| BOND= 1.0761074 CDIH= 235.5880573 HBDA= 6.1958654 |
| IMPR= 338.1854687 VDW= 0.0000000 eefxpot= -728.2719488 |
| hbond= 1.7456828 noe= 736.3448844 tDB= 383.1843911 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step= 77 ---- time= 0.40439 ---- delta_t= 0.004361 --*
| E(kin)+E(poten)= 1984.071 E(kin)= 930.925 temperature= 1355.898 |
| E(poten)= 1053.1458226 grad= 17.6576741 ANGL= 52.0317516 |
| BOND= 2.9392577 CDIH= 209.7260845 HBDA= 2.1787119 |
| IMPR= 388.0683022 VDW= 0.0000000 eefxpot= -769.8002935 |
| hbond= 1.5037567 noe= 784.6828612 tDB= 381.8153904 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 1337.50
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step= 0 ---- time= 0 ---- delta_t= 0.004361 --*
| E(kin)+E(poten)= 1998.355 E(kin)= 930.925 temperature= 1355.898 |
| E(poten)= 1067.4299389 grad= 17.7533498 ANGL= 52.2035361 |
| BOND= 2.9392577 CDIH= 209.7260845 HBDA= 2.1787119 |
| IMPR= 391.2958852 VDW= 0.0000000 eefxpot= -776.2027600 |
| hbond= 1.5037567 noe= 792.3638618 tDB= 391.4216050 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step= 92 ---- time= 0.4006 ---- delta_t= 0.0045072 --*
| E(kin)+E(poten)= 1970.189 E(kin)= 916.140 temperature= 1334.364 |
| E(poten)= 1054.0489229 grad= 17.0008972 ANGL= 56.9464474 |
| BOND= 2.1661951 CDIH= 222.1663734 HBDA= 4.1630838 |
| IMPR= 353.8910937 VDW= 0.0000000 eefxpot= -763.3398030 |
| hbond= 0.9530084 noe= 787.1720876 tDB= 389.9304365 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 1325.00
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step= 0 ---- time= 0 ---- delta_t= 0.0045072 --*
| E(kin)+E(poten)= 1984.488 E(kin)= 916.140 temperature= 1334.364 |
| E(poten)= 1068.3477023 grad= 17.0975893 ANGL= 57.1344510 |
| BOND= 2.1661951 CDIH= 222.1663734 HBDA= 4.1630838 |
| IMPR= 356.8344650 VDW= 0.0000000 eefxpot= -769.6886277 |
| hbond= 0.9530084 noe= 794.8779215 tDB= 399.7408319 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step= 78 ---- time= 0.40255 ---- delta_t= 0.0059058 --*
| E(kin)+E(poten)= 1974.264 E(kin)= 930.227 temperature= 1354.881 |
| E(poten)= 1044.0372113 grad= 16.4674453 ANGL= 38.2381256 |
| BOND= 3.4850439 CDIH= 262.0480210 HBDA= 2.9224820 |
| IMPR= 319.5288043 VDW= 0.0000000 eefxpot= -757.8014804 |
| hbond= 3.6028706 noe= 773.1671201 tDB= 398.8462243 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 1312.50
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step= 0 ---- time= 0 ---- delta_t= 0.0059058 --*
| E(kin)+E(poten)= 1988.348 E(kin)= 930.227 temperature= 1354.881 |
| E(poten)= 1058.1214795 grad= 16.5511531 ANGL= 38.3643648 |
| BOND= 3.4850439 CDIH= 262.0480210 HBDA= 2.9224820 |
| IMPR= 322.1863860 VDW= 0.0000000 eefxpot= -764.1042594 |
| hbond= 3.6028706 noe= 780.7355898 tDB= 408.8809808 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step= 85 ---- time= 0.40152 ---- delta_t= 0.0042673 --*
| E(kin)+E(poten)= 1934.961 E(kin)= 891.382 temperature= 1298.304 |
| E(poten)= 1043.5790788 grad= 18.4497951 ANGL= 65.8853014 |
| BOND= 2.2033905 CDIH= 263.9642748 HBDA= 1.6564855 |
| IMPR= 337.0539128 VDW= 0.0000000 eefxpot= -764.5872944 |
| hbond= 1.4525599 noe= 726.3844659 tDB= 409.5659823 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 1300.00
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step= 0 ---- time= 0 ---- delta_t= 0.0042673 --*
| E(kin)+E(poten)= 1949.038 E(kin)= 891.382 temperature= 1298.304 |
| E(poten)= 1057.6555072 grad= 18.5399294 ANGL= 66.1028207 |
| BOND= 2.2033905 CDIH= 263.9642748 HBDA= 1.6564855 |
| IMPR= 339.8571502 VDW= 0.0000000 eefxpot= -770.9462761 |
| hbond= 1.4525599 noe= 733.4947335 tDB= 419.8703682 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step= 94 ---- time= 0.4018 ---- delta_t= 0.0042886 --*
| E(kin)+E(poten)= 1975.975 E(kin)= 889.133 temperature= 1295.028 |
| E(poten)= 1086.8417355 grad= 16.3453726 ANGL= 51.0380099 |
| BOND= 4.2715683 CDIH= 259.5182214 HBDA= 2.3110484 |
| IMPR= 293.0235913 VDW= 0.0000000 eefxpot= -720.2352552 |
| hbond= 3.8044379 noe= 769.0558935 tDB= 424.0542201 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 1287.50
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step= 0 ---- time= 0 ---- delta_t= 0.0042886 --*
| E(kin)+E(poten)= 1990.788 E(kin)= 889.133 temperature= 1295.028 |
| E(poten)= 1101.6542362 grad= 16.4265120 ANGL= 51.2065067 |
| BOND= 4.2715683 CDIH= 259.5182214 HBDA= 2.3110484 |
| IMPR= 295.4607206 VDW= 0.0000000 eefxpot= -726.2255800 |
| hbond= 3.8044379 noe= 776.5842734 tDB= 434.7230395 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step= 93 ---- time= 0.40451 ---- delta_t= 0.0048683 --*
| E(kin)+E(poten)= 1914.809 E(kin)= 886.927 temperature= 1291.815 |
| E(poten)= 1027.8817510 grad= 17.3767995 ANGL= 59.6789472 |
| BOND= 4.3625696 CDIH= 206.7697704 HBDA= 0.9484626 |
| IMPR= 290.7925141 VDW= 0.0000000 eefxpot= -758.4584125 |
| hbond= 2.5161822 noe= 792.4681406 tDB= 428.8035767 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 1275.00
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step= 0 ---- time= 0 ---- delta_t= 0.0048683 --*
| E(kin)+E(poten)= 1929.662 E(kin)= 886.927 temperature= 1291.815 |
| E(poten)= 1042.7349944 grad= 17.4679923 ANGL= 59.8759806 |
| BOND= 4.3625696 CDIH= 206.7697704 HBDA= 0.9484626 |
| IMPR= 293.2110740 VDW= 0.0000000 eefxpot= -764.7666114 |
| hbond= 2.5161822 noe= 800.2253970 tDB= 439.5921695 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step= 87 ---- time= 0.40315 ---- delta_t= 0.0049351 --*
| E(kin)+E(poten)= 1929.846 E(kin)= 881.262 temperature= 1283.563 |
| E(poten)= 1048.5838473 grad= 16.9882633 ANGL= 44.0637488 |
| BOND= 1.5383433 CDIH= 215.5360588 HBDA= 2.3701840 |
| IMPR= 344.3810874 VDW= 0.0000000 eefxpot= -831.2927590 |
| hbond= 2.4821811 noe= 829.4104120 tDB= 440.0945910 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 1262.50
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step= 0 ---- time= 0 ---- delta_t= 0.0049351 --*
| E(kin)+E(poten)= 1945.132 E(kin)= 881.262 temperature= 1283.563 |
| E(poten)= 1063.8705603 grad= 17.0839327 ANGL= 44.2092207 |
| BOND= 1.5383433 CDIH= 215.5360588 HBDA= 2.3701840 |
| IMPR= 347.2452980 VDW= 0.0000000 eefxpot= -838.2066041 |
| hbond= 2.4821811 noe= 837.5289417 tDB= 451.1669368 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step= 87 ---- time= 0.40319 ---- delta_t= 0.0048841 --*
| E(kin)+E(poten)= 1962.474 E(kin)= 868.664 temperature= 1265.215 |
| E(poten)= 1093.8099284 grad= 16.7909574 ANGL= 44.1396870 |
| BOND= 2.4042337 CDIH= 193.3062165 HBDA= 4.0085459 |
| IMPR= 340.8173188 VDW= 0.0000000 eefxpot= -812.2392677 |
| hbond= 1.4840805 noe= 868.3629226 tDB= 451.5261911 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 1250.00
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step= 0 ---- time= 0 ---- delta_t= 0.0048841 --*
| E(kin)+E(poten)= 1978.560 E(kin)= 868.664 temperature= 1265.215 |
| E(poten)= 1109.8951353 grad= 16.8855461 ANGL= 44.2854133 |
| BOND= 2.4042337 CDIH= 193.3062165 HBDA= 4.0085459 |
| IMPR= 343.6519555 VDW= 0.0000000 eefxpot= -818.9948024 |
| hbond= 1.4840805 noe= 876.8631014 tDB= 462.8863909 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step= 94 ---- time= 0.40378 ---- delta_t= 0.0046001 --*
| E(kin)+E(poten)= 2009.394 E(kin)= 863.640 temperature= 1257.897 |
| E(poten)= 1145.7541783 grad= 17.3014432 ANGL= 45.6021698 |
| BOND= 4.3174413 CDIH= 217.8140977 HBDA= 2.8499489 |
| IMPR= 373.0413157 VDW= 0.0000000 eefxpot= -812.9963108 |
| hbond= 1.6607273 noe= 852.2232050 tDB= 461.2415833 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 1237.50
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step= 0 ---- time= 0 ---- delta_t= 0.0046001 --*
| E(kin)+E(poten)= 2025.833 E(kin)= 863.640 temperature= 1257.897 |
| E(poten)= 1162.1925724 grad= 17.3989507 ANGL= 45.7527205 |
| BOND= 4.3174413 CDIH= 217.8140977 HBDA= 2.8499489 |
| IMPR= 376.1439083 VDW= 0.0000000 eefxpot= -819.7580185 |
| hbond= 1.6607273 noe= 860.5657026 tDB= 472.8460443 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step= 88 ---- time= 0.40218 ---- delta_t= 0.0047573 --*
| E(kin)+E(poten)= 1978.474 E(kin)= 868.969 temperature= 1265.659 |
| E(poten)= 1109.5048239 grad= 16.6808073 ANGL= 34.2975203 |
| BOND= 3.9698423 CDIH= 248.7080440 HBDA= 0.4010636 |
| IMPR= 338.2630792 VDW= 0.0000000 eefxpot= -813.5796647 |
| hbond= 4.9968511 noe= 817.1627992 tDB= 475.2852890 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 1225.00
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step= 0 ---- time= 0 ---- delta_t= 0.0047573 --*
| E(kin)+E(poten)= 1994.591 E(kin)= 868.969 temperature= 1265.659 |
| E(poten)= 1125.6215093 grad= 16.7747792 ANGL= 34.4107503 |
| BOND= 3.9698423 CDIH= 248.7080440 HBDA= 0.4010636 |
| IMPR= 341.0764055 VDW= 0.0000000 eefxpot= -820.3461883 |
| hbond= 4.9968511 noe= 825.1616204 tDB= 487.2431203 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step= 90 ---- time= 0.40199 ---- delta_t= 0.0052531 --*
| E(kin)+E(poten)= 1979.437 E(kin)= 828.602 temperature= 1206.864 |
| E(poten)= 1150.8346661 grad= 18.7361541 ANGL= 54.9290289 |
| BOND= 3.5678117 CDIH= 283.8750226 HBDA= 3.4148221 |
| IMPR= 344.5543916 VDW= 0.0000000 eefxpot= -851.2843397 |
| hbond= 4.3887031 noe= 817.4386827 tDB= 489.9505429 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 1212.50
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step= 0 ---- time= 0 ---- delta_t= 0.0052531 --*
| E(kin)+E(poten)= 1995.732 E(kin)= 828.602 temperature= 1206.864 |
| E(poten)= 1167.1299844 grad= 18.8305039 ANGL= 55.1103782 |
| BOND= 3.5678117 CDIH= 283.8750226 HBDA= 3.4148221 |
| IMPR= 347.4201381 VDW= 0.0000000 eefxpot= -858.3646880 |
| hbond= 4.3887031 noe= 825.4403876 tDB= 502.2774090 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step= 84 ---- time= 0.40017 ---- delta_t= 0.0045257 --*
| E(kin)+E(poten)= 1934.679 E(kin)= 843.709 temperature= 1228.867 |
| E(poten)= 1090.9700170 grad= 17.2915510 ANGL= 40.8008549 |
| BOND= 3.4243460 CDIH= 200.0323199 HBDA= 3.3091135 |
| IMPR= 353.9907343 VDW= 0.0000000 eefxpot= -830.6904829 |
| hbond= 2.7419903 noe= 821.2576427 tDB= 496.1034984 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 1200.00
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step= 0 ---- time= 0 ---- delta_t= 0.0045257 --*
| E(kin)+E(poten)= 1951.370 E(kin)= 843.709 temperature= 1228.867 |
| E(poten)= 1107.6608055 grad= 17.3917162 ANGL= 40.9355572 |
| BOND= 3.4243460 CDIH= 200.0323199 HBDA= 3.3091135 |
| IMPR= 356.9348606 VDW= 0.0000000 eefxpot= -837.5993012 |
| hbond= 2.7419903 noe= 829.2968445 tDB= 508.5850748 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step= 90 ---- time= 0.40123 ---- delta_t= 0.0046681 --*
| E(kin)+E(poten)= 1981.368 E(kin)= 828.077 temperature= 1206.099 |
| E(poten)= 1153.2904079 grad= 17.0040145 ANGL= 41.9623221 |
| BOND= 2.5243676 CDIH= 218.4944968 HBDA= 2.6285973 |
| IMPR= 365.9759013 VDW= 0.0000000 eefxpot= -779.1014742 |
| hbond= 0.6699402 noe= 791.7987368 tDB= 508.3375201 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 1187.50
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step= 0 ---- time= 0 ---- delta_t= 0.0046681 --*
| E(kin)+E(poten)= 1998.610 E(kin)= 828.077 temperature= 1206.099 |
| E(poten)= 1170.5332292 grad= 17.1024011 ANGL= 42.1008550 |
| BOND= 2.5243676 CDIH= 218.4944968 HBDA= 2.6285973 |
| IMPR= 369.0197936 VDW= 0.0000000 eefxpot= -785.5814119 |
| hbond= 0.6699402 noe= 799.5496063 tDB= 521.1269843 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step= 89 ---- time= 0.40333 ---- delta_t= 0.004982 --*
| E(kin)+E(poten)= 1983.416 E(kin)= 813.525 temperature= 1184.905 |
| E(poten)= 1169.8903479 grad= 18.1195905 ANGL= 44.8928085 |
| BOND= 2.3474219 CDIH= 259.0052949 HBDA= 0.8769590 |
| IMPR= 342.0231103 VDW= 0.0000000 eefxpot= -876.9576300 |
| hbond= 0.3371180 noe= 873.1438230 tDB= 524.2214424 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 1175.00
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step= 0 ---- time= 0 ---- delta_t= 0.004982 --*
| E(kin)+E(poten)= 2000.851 E(kin)= 813.525 temperature= 1184.905 |
| E(poten)= 1187.3257458 grad= 18.2105687 ANGL= 45.0410224 |
| BOND= 2.3474219 CDIH= 259.0052949 HBDA= 0.8769590 |
| IMPR= 344.8677414 VDW= 0.0000000 eefxpot= -884.2513505 |
| hbond= 0.3371180 noe= 881.6909321 tDB= 537.4106066 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step= 82 ---- time= 0.40061 ---- delta_t= 0.004942 --*
| E(kin)+E(poten)= 1999.693 E(kin)= 815.002 temperature= 1187.055 |
| E(poten)= 1184.6915093 grad= 17.6203811 ANGL= 41.1338245 |
| BOND= 2.4841655 CDIH= 277.5663313 HBDA= 3.5878988 |
| IMPR= 315.4712633 VDW= 0.0000000 eefxpot= -857.8669022 |
| hbond= 3.4026755 noe= 854.3058616 tDB= 544.6063911 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 1162.50
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step= 0 ---- time= 0 ---- delta_t= 0.004942 --*
| E(kin)+E(poten)= 2017.383 E(kin)= 815.002 temperature= 1187.055 |
| E(poten)= 1202.3806571 grad= 17.7084527 ANGL= 41.2696268 |
| BOND= 2.4841655 CDIH= 277.5663313 HBDA= 3.5878988 |
| IMPR= 318.0950479 VDW= 0.0000000 eefxpot= -865.0018086 |
| hbond= 3.4026755 noe= 862.6684392 tDB= 558.3082807 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step= 87 ---- time= 0.40079 ---- delta_t= 0.0050496 --*
| E(kin)+E(poten)= 1943.479 E(kin)= 808.332 temperature= 1177.341 |
| E(poten)= 1135.1465107 grad= 18.5530755 ANGL= 46.3070523 |
| BOND= 5.4661333 CDIH= 273.3777093 HBDA= 2.7421722 |
| IMPR= 362.3857082 VDW= 0.0000000 eefxpot= -920.2993008 |
| hbond= 1.3060467 noe= 809.1626666 tDB= 554.6983229 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 1150.00
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step= 0 ---- time= 0 ---- delta_t= 0.0050496 --*
| E(kin)+E(poten)= 1960.868 E(kin)= 808.332 temperature= 1177.341 |
| E(poten)= 1152.5354235 grad= 18.6491005 ANGL= 46.4599309 |
| BOND= 5.4661333 CDIH= 273.3777093 HBDA= 2.7421722 |
| IMPR= 365.3996933 VDW= 0.0000000 eefxpot= -927.9534887 |
| hbond= 1.3060467 noe= 817.0831411 tDB= 568.6540855 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step= 88 ---- time= 0.40071 ---- delta_t= 0.0048168 --*
| E(kin)+E(poten)= 1932.174 E(kin)= 780.399 temperature= 1136.656 |
| E(poten)= 1151.7752825 grad= 18.0316788 ANGL= 58.6952533 |
| BOND= 1.3271444 CDIH= 192.7028325 HBDA= 0.8698731 |
| IMPR= 389.4786906 VDW= 0.0000000 eefxpot= -886.7830952 |
| hbond= 0.3163092 noe= 834.3238197 tDB= 560.8444550 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 1137.50
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step= 0 ---- time= 0 ---- delta_t= 0.0048168 --*
| E(kin)+E(poten)= 1950.509 E(kin)= 780.399 temperature= 1136.656 |
| E(poten)= 1170.1106562 grad= 18.1398616 ANGL= 58.8890324 |
| BOND= 1.3271444 CDIH= 192.7028325 HBDA= 0.8698731 |
| IMPR= 392.7179655 VDW= 0.0000000 eefxpot= -894.1584261 |
| hbond= 0.3163092 noe= 842.4909444 tDB= 574.9549808 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step= 85 ---- time= 0.40175 ---- delta_t= 0.004563 --*
| E(kin)+E(poten)= 1947.022 E(kin)= 766.725 temperature= 1116.740 |
| E(poten)= 1180.2971223 grad= 17.8895867 ANGL= 46.1001761 |
| BOND= 2.7691402 CDIH= 262.2008809 HBDA= 2.9596979 |
| IMPR= 325.0962638 VDW= 0.0000000 eefxpot= -873.1121892 |
| hbond= 3.1135143 noe= 836.2639557 tDB= 574.9056826 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 1125.00
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step= 0 ---- time= 0 ---- delta_t= 0.004563 --*
| E(kin)+E(poten)= 1965.267 E(kin)= 766.725 temperature= 1116.740 |
| E(poten)= 1198.5418814 grad= 17.9828128 ANGL= 46.2523732 |
| BOND= 2.7691402 CDIH= 262.2008809 HBDA= 2.9596979 |
| IMPR= 327.8001251 VDW= 0.0000000 eefxpot= -880.3739591 |
| hbond= 3.1135143 noe= 844.4503175 tDB= 589.3697914 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step= 88 ---- time= 0.4042 ---- delta_t= 0.0051279 --*
| E(kin)+E(poten)= 1933.317 E(kin)= 777.527 temperature= 1132.472 |
| E(poten)= 1155.7904673 grad= 17.7006259 ANGL= 45.9013692 |
| BOND= 3.0734078 CDIH= 279.5276925 HBDA= 1.3552038 |
| IMPR= 318.1422994 VDW= 0.0000000 eefxpot= -933.8030667 |
| hbond= 0.5303745 noe= 856.3478098 tDB= 584.7153769 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 1112.50
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step= 0 ---- time= 0 ---- delta_t= 0.0051279 --*
| E(kin)+E(poten)= 1951.442 E(kin)= 777.527 temperature= 1132.472 |
| E(poten)= 1173.9151537 grad= 17.7927260 ANGL= 46.0529082 |
| BOND= 3.0734078 CDIH= 279.5276925 HBDA= 1.3552038 |
| IMPR= 320.7883252 VDW= 0.0000000 eefxpot= -941.5696133 |
| hbond= 0.5303745 noe= 864.7302327 tDB= 599.4266223 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step= 85 ---- time= 0.40067 ---- delta_t= 0.0043983 --*
| E(kin)+E(poten)= 1964.461 E(kin)= 765.779 temperature= 1115.362 |
| E(poten)= 1198.6821054 grad= 18.1803424 ANGL= 45.5035053 |
| BOND= 3.1328215 CDIH= 274.4210726 HBDA= 1.0245138 |
| IMPR= 351.6226322 VDW= 0.0000000 eefxpot= -940.4529910 |
| hbond= 4.1050989 noe= 860.2795158 tDB= 599.0459364 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 1100.00
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step= 0 ---- time= 0 ---- delta_t= 0.0043983 --*
| E(kin)+E(poten)= 1983.206 E(kin)= 765.779 temperature= 1115.362 |
| E(poten)= 1217.4272194 grad= 18.2751665 ANGL= 45.6537335 |
| BOND= 3.1328215 CDIH= 274.4210726 HBDA= 1.0245138 |
| IMPR= 354.5471370 VDW= 0.0000000 eefxpot= -948.2748976 |
| hbond= 4.1050989 noe= 868.7004409 tDB= 614.1172988 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step= 88 ---- time= 0.40559 ---- delta_t= 0.0053356 --*
| E(kin)+E(poten)= 1939.506 E(kin)= 745.705 temperature= 1086.124 |
| E(poten)= 1193.8017345 grad= 17.5514374 ANGL= 49.5179935 |
| BOND= 2.0800163 CDIH= 260.2985833 HBDA= 2.3628350 |
| IMPR= 337.0183914 VDW= 0.0000000 eefxpot= -910.8618079 |
| hbond= 2.0304549 noe= 835.0229692 tDB= 616.3322988 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 1087.50
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step= 0 ---- time= 0 ---- delta_t= 0.0053356 --*
| E(kin)+E(poten)= 1958.578 E(kin)= 745.705 temperature= 1086.124 |
| E(poten)= 1212.8734560 grad= 17.6401801 ANGL= 49.6814765 |
| BOND= 2.0800163 CDIH= 260.2985833 HBDA= 2.3628350 |
| IMPR= 339.8213951 VDW= 0.0000000 eefxpot= -918.4375043 |
| hbond= 2.0304549 noe= 843.1972024 tDB= 631.8389968 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step= 82 ---- time= 0.40105 ---- delta_t= 0.0052487 --*
| E(kin)+E(poten)= 1994.759 E(kin)= 729.024 temperature= 1061.828 |
| E(poten)= 1265.7344971 grad= 18.7774507 ANGL= 52.8035448 |
| BOND= 2.0009729 CDIH= 272.3513054 HBDA= 4.3563104 |
| IMPR= 347.4323944 VDW= 0.0000000 eefxpot= -920.4556116 |
| hbond= 1.1952765 noe= 864.1226268 tDB= 641.9276776 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 1075.00
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step= 0 ---- time= 0 ---- delta_t= 0.0052487 --*
| E(kin)+E(poten)= 2014.776 E(kin)= 729.024 temperature= 1061.828 |
| E(poten)= 1285.7515449 grad= 18.8739586 ANGL= 52.9778744 |
| BOND= 2.0009729 CDIH= 272.3513054 HBDA= 4.3563104 |
| IMPR= 350.3219907 VDW= 0.0000000 eefxpot= -928.1110439 |
| hbond= 1.1952765 noe= 872.5808056 tDB= 658.0780530 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step= 85 ---- time= 0.40349 ---- delta_t= 0.0057285 --*
| E(kin)+E(poten)= 1977.561 E(kin)= 736.762 temperature= 1073.099 |
| E(poten)= 1240.7982226 grad= 18.4029678 ANGL= 46.0475056 |
| BOND= 4.4392636 CDIH= 320.2383745 HBDA= 0.4552282 |
| IMPR= 347.4624974 VDW= 0.0000000 eefxpot= -979.0220620 |
| hbond= 1.0106894 noe= 849.5793936 tDB= 650.5873323 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 1062.50
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step= 0 ---- time= 0 ---- delta_t= 0.0057285 --*
| E(kin)+E(poten)= 1997.145 E(kin)= 736.762 temperature= 1073.099 |
| E(poten)= 1260.3825273 grad= 18.4941159 ANGL= 46.1995281 |
| BOND= 4.4392636 CDIH= 320.2383745 HBDA= 0.4552282 |
| IMPR= 350.3524054 VDW= 0.0000000 eefxpot= -987.1647644 |
| hbond= 1.0106894 noe= 857.8961308 tDB= 666.9556717 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step= 78 ---- time= 0.40317 ---- delta_t= 0.0049249 --*
| E(kin)+E(poten)= 1977.915 E(kin)= 725.570 temperature= 1056.797 |
| E(poten)= 1252.3450408 grad= 17.9747713 ANGL= 52.0564411 |
| BOND= 1.3669364 CDIH= 269.8864489 HBDA= 1.8624385 |
| IMPR= 343.3584790 VDW= 0.0000000 eefxpot= -927.1842797 |
| hbond= 0.5761961 noe= 838.3734658 tDB= 672.0489147 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 1050.00
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step= 0 ---- time= 0 ---- delta_t= 0.0049249 --*
| E(kin)+E(poten)= 1998.346 E(kin)= 725.570 temperature= 1056.797 |
| E(poten)= 1272.7759941 grad= 18.0732476 ANGL= 52.2283041 |
| BOND= 1.3669364 CDIH= 269.8864489 HBDA= 1.8624385 |
| IMPR= 346.2141862 VDW= 0.0000000 eefxpot= -934.8956573 |
| hbond= 0.5761961 noe= 846.5799791 tDB= 688.9571619 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step= 80 ---- time= 0.40408 ---- delta_t= 0.0043576 --*
| E(kin)+E(poten)= 1977.292 E(kin)= 714.570 temperature= 1040.776 |
| E(poten)= 1262.7220934 grad= 18.4701251 ANGL= 44.2939564 |
| BOND= 2.9491061 CDIH= 276.9169374 HBDA= 1.6763073 |
| IMPR= 378.7997227 VDW= 0.0000000 eefxpot= -961.3381590 |
| hbond= 4.0908256 noe= 828.4123959 tDB= 686.9210010 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 1037.50
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step= 0 ---- time= 0 ---- delta_t= 0.0043576 --*
| E(kin)+E(poten)= 1997.985 E(kin)= 714.570 temperature= 1040.776 |
| E(poten)= 1283.4148095 grad= 18.5712139 ANGL= 44.4401865 |
| BOND= 2.9491061 CDIH= 276.9169374 HBDA= 1.6763073 |
| IMPR= 381.9502068 VDW= 0.0000000 eefxpot= -969.3336256 |
| hbond= 4.0908256 noe= 836.5213646 tDB= 704.2035008 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step= 88 ---- time= 0.40433 ---- delta_t= 0.004785 --*
| E(kin)+E(poten)= 1992.188 E(kin)= 717.912 temperature= 1045.644 |
| E(poten)= 1274.2752041 grad= 18.4053258 ANGL= 46.0715844 |
| BOND= 7.0757326 CDIH= 285.3406105 HBDA= 3.4167945 |
| IMPR= 339.3430443 VDW= 0.0000000 eefxpot= -980.1217018 |
| hbond= 1.7618873 noe= 862.8006969 tDB= 708.5865555 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 1025.00
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step= 0 ---- time= 0 ---- delta_t= 0.004785 --*
| E(kin)+E(poten)= 2013.284 E(kin)= 717.912 temperature= 1045.644 |
| E(poten)= 1295.3714572 grad= 18.5096980 ANGL= 46.2236880 |
| BOND= 7.0757326 CDIH= 285.3406105 HBDA= 3.4167945 |
| IMPR= 342.1653844 VDW= 0.0000000 eefxpot= -988.2734435 |
| hbond= 1.7618873 noe= 871.2467103 tDB= 726.4140931 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step= 81 ---- time= 0.40134 ---- delta_t= 0.0046836 --*
| E(kin)+E(poten)= 1992.371 E(kin)= 703.217 temperature= 1024.240 |
| E(poten)= 1289.1540573 grad= 18.7366715 ANGL= 47.6598745 |
| BOND= 1.6186604 CDIH= 256.9324517 HBDA= 3.2077586 |
| IMPR= 371.0354435 VDW= 0.0000000 eefxpot= -997.5953094 |
| hbond= 1.7886836 noe= 884.2363010 tDB= 720.2701935 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 1012.50
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step= 0 ---- time= 0 ---- delta_t= 0.0046836 --*
| E(kin)+E(poten)= 2014.094 E(kin)= 703.217 temperature= 1024.240 |
| E(poten)= 1310.8772535 grad= 18.8474784 ANGL= 47.8172252 |
| BOND= 1.6186604 CDIH= 256.9324517 HBDA= 3.2077586 |
| IMPR= 374.1213968 VDW= 0.0000000 eefxpot= -1005.8924480 |
| hbond= 1.7886836 noe= 892.8917661 tDB= 738.3917592 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step= 80 ---- time= 0.40242 ---- delta_t= 0.004737 --*
| E(kin)+E(poten)= 1972.372 E(kin)= 700.703 temperature= 1020.578 |
| E(poten)= 1271.6690952 grad= 17.4343974 ANGL= 44.2175801 |
| BOND= 2.9177651 CDIH= 273.4005379 HBDA= 1.6531812 |
| IMPR= 309.6114144 VDW= 0.0000000 eefxpot= -1044.2962480 |
| hbond= 2.2392814 noe= 943.0459554 tDB= 738.8796276 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 1000.00
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step= 0 ---- time= 0 ---- delta_t= 0.004737 --*
| E(kin)+E(poten)= 1994.228 E(kin)= 700.703 temperature= 1020.578 |
| E(poten)= 1293.5256021 grad= 17.5260775 ANGL= 44.3635617 |
| BOND= 2.9177651 CDIH= 273.4005379 HBDA= 1.6531812 |
| IMPR= 312.1864599 VDW= 0.0000000 eefxpot= -1052.9816848 |
| hbond= 2.2392814 noe= 952.2771799 tDB= 757.4693197 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step= 85 ---- time= 0.40005 ---- delta_t= 0.0055976 --*
| E(kin)+E(poten)= 1991.695 E(kin)= 685.675 temperature= 998.689 |
| E(poten)= 1306.0203827 grad= 19.4752068 ANGL= 43.6748936 |
| BOND= 5.8420253 CDIH= 298.8040500 HBDA= 1.7415370 |
| IMPR= 351.1412612 VDW= 0.0000000 eefxpot= -1024.0336559 |
| hbond= 1.1042541 noe= 876.9006011 tDB= 750.8454163 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 987.50
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step= 0 ---- time= 0 ---- delta_t= 0.0055976 --*
| E(kin)+E(poten)= 2013.717 E(kin)= 685.675 temperature= 998.689 |
| E(poten)= 1328.0424682 grad= 19.5738919 ANGL= 43.8190836 |
| BOND= 5.8420253 CDIH= 298.8040500 HBDA= 1.7415370 |
| IMPR= 354.0617414 VDW= 0.0000000 eefxpot= -1032.5506555 |
| hbond= 1.1042541 noe= 885.4842488 tDB= 769.7361836 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step= 81 ---- time= 0.40246 ---- delta_t= 0.0049629 --*
| E(kin)+E(poten)= 1989.358 E(kin)= 676.524 temperature= 985.361 |
| E(poten)= 1312.8343107 grad= 18.3947571 ANGL= 47.0384791 |
| BOND= 4.7819785 CDIH= 294.0499511 HBDA= 2.6101695 |
| IMPR= 326.8948329 VDW= 0.0000000 eefxpot= -1022.8151014 |
| hbond= 2.8150825 noe= 890.0223403 tDB= 767.4365784 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 975.00
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step= 0 ---- time= 0 ---- delta_t= 0.0049629 --*
| E(kin)+E(poten)= 2011.746 E(kin)= 676.524 temperature= 985.361 |
| E(poten)= 1335.2222153 grad= 18.4922570 ANGL= 47.1937720 |
| BOND= 4.7819785 CDIH= 294.0499511 HBDA= 2.6101695 |
| IMPR= 329.6136806 VDW= 0.0000000 eefxpot= -1031.3220531 |
| hbond= 2.8150825 noe= 898.7347731 tDB= 786.7448611 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step= 86 ---- time= 0.40103 ---- delta_t= 0.0050415 --*
| E(kin)+E(poten)= 1984.601 E(kin)= 670.072 temperature= 975.964 |
| E(poten)= 1314.5286934 grad= 18.2343617 ANGL= 42.7704694 |
| BOND= 2.2492221 CDIH= 288.1773865 HBDA= 4.7530128 |
| IMPR= 307.8299407 VDW= 0.0000000 eefxpot= -1020.2606406 |
| hbond= 1.2573578 noe= 891.2994149 tDB= 796.4525300 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 962.50
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step= 0 ---- time= 0 ---- delta_t= 0.0050415 --*
| E(kin)+E(poten)= 2007.580 E(kin)= 670.072 temperature= 975.964 |
| E(poten)= 1337.5079255 grad= 18.3338675 ANGL= 42.9116742 |
| BOND= 2.2492221 CDIH= 288.1773865 HBDA= 4.7530128 |
| IMPR= 310.3901311 VDW= 0.0000000 eefxpot= -1028.7460450 |
| hbond= 1.2573578 noe= 900.0244840 tDB= 816.4907021 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step= 87 ---- time= 0.40216 ---- delta_t= 0.0050616 --*
| E(kin)+E(poten)= 2020.200 E(kin)= 663.740 temperature= 966.741 |
| E(poten)= 1356.4603849 grad= 18.9284820 ANGL= 48.2552811 |
| BOND= 4.0510978 CDIH= 261.7601854 HBDA= 4.7935035 |
| IMPR= 378.0776800 VDW= 0.0000000 eefxpot= -1038.2798792 |
| hbond= 4.8638780 noe= 882.7826182 tDB= 810.1560201 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 950.00
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step= 0 ---- time= 0 ---- delta_t= 0.0050616 --*
| E(kin)+E(poten)= 2043.892 E(kin)= 663.740 temperature= 966.741 |
| E(poten)= 1380.1527771 grad= 19.0426692 ANGL= 48.4145947 |
| BOND= 4.0510978 CDIH= 261.7601854 HBDA= 4.7935035 |
| IMPR= 381.2222131 VDW= 0.0000000 eefxpot= -1046.9154205 |
| hbond= 4.8638780 noe= 891.4236328 tDB= 830.5390923 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step= 77 ---- time= 0.40271 ---- delta_t= 0.0048416 --*
| E(kin)+E(poten)= 2047.806 E(kin)= 645.321 temperature= 939.914 |
| E(poten)= 1402.4844642 grad= 18.6479161 ANGL= 46.5337071 |
| BOND= 2.1790818 CDIH= 315.5908503 HBDA= 2.4668176 |
| IMPR= 333.2733412 VDW= 0.0000000 eefxpot= -1053.9997431 |
| hbond= 3.0268197 noe= 916.5885901 tDB= 836.8249994 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 937.50
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step= 0 ---- time= 0 ---- delta_t= 0.0048416 --*
| E(kin)+E(poten)= 2071.991 E(kin)= 645.321 temperature= 939.914 |
| E(poten)= 1426.6699191 grad= 18.7451058 ANGL= 46.6873363 |
| BOND= 2.1790818 CDIH= 315.5908503 HBDA= 2.4668176 |
| IMPR= 336.0451876 VDW= 0.0000000 eefxpot= -1062.7658973 |
| hbond= 3.0268197 noe= 925.5608641 tDB= 857.8788589 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step= 79 ---- time= 0.40426 ---- delta_t= 0.0052453 --*
| E(kin)+E(poten)= 2014.628 E(kin)= 649.990 temperature= 946.715 |
| E(poten)= 1364.6376133 grad= 19.0889791 ANGL= 46.2174577 |
| BOND= 5.3989873 CDIH= 283.5373918 HBDA= 3.4863946 |
| IMPR= 331.8275331 VDW= 0.0000000 eefxpot= -1081.0173107 |
| hbond= 3.7859405 noe= 923.2485819 tDB= 848.1526371 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 925.00
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step= 0 ---- time= 0 ---- delta_t= 0.0052453 --*
| E(kin)+E(poten)= 2038.926 E(kin)= 649.990 temperature= 946.715 |
| E(poten)= 1388.9355453 grad= 19.1974321 ANGL= 46.3700405 |
| BOND= 5.3989873 CDIH= 283.5373918 HBDA= 3.4863946 |
| IMPR= 334.5873695 VDW= 0.0000000 eefxpot= -1090.0082190 |
| hbond= 3.7859405 noe= 932.2861723 tDB= 869.4914678 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step= 74 ---- time= 0.40017 ---- delta_t= 0.0064787 --*
| E(kin)+E(poten)= 1995.866 E(kin)= 631.677 temperature= 920.041 |
| E(poten)= 1364.1891599 grad= 19.3834868 ANGL= 48.6250459 |
| BOND= 3.4790691 CDIH= 315.9407258 HBDA= 1.0399899 |
| IMPR= 315.6812781 VDW= 0.0000000 eefxpot= -1101.9663243 |
| hbond= 0.2116362 noe= 898.5758604 tDB= 882.6018787 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 912.50
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step= 0 ---- time= 0 ---- delta_t= 0.0064787 --*
| E(kin)+E(poten)= 2020.489 E(kin)= 631.677 temperature= 920.041 |
| E(poten)= 1388.8119252 grad= 19.4932541 ANGL= 48.7855790 |
| BOND= 3.4790691 CDIH= 315.9407258 HBDA= 1.0399899 |
| IMPR= 318.3068318 VDW= 0.0000000 eefxpot= -1111.1314916 |
| hbond= 0.2116362 noe= 907.3718260 tDB= 904.8077590 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step= 76 ---- time= 0.40329 ---- delta_t= 0.0055323 --*
| E(kin)+E(poten)= 2006.597 E(kin)= 634.372 temperature= 923.966 |
| E(poten)= 1372.2256816 grad= 18.1461176 ANGL= 40.6810354 |
| BOND= 1.9672597 CDIH= 314.5584409 HBDA= 3.4570805 |
| IMPR= 311.1776022 VDW= 0.0000000 eefxpot= -1099.4752613 |
| hbond= 1.9435359 noe= 892.2247374 tDB= 905.6912510 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 900.00
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step= 0 ---- time= 0 ---- delta_t= 0.0055323 --*
| E(kin)+E(poten)= 2031.696 E(kin)= 634.372 temperature= 923.966 |
| E(poten)= 1397.3240439 grad= 18.2474653 ANGL= 40.8153419 |
| BOND= 1.9672597 CDIH= 314.5584409 HBDA= 3.4570805 |
| IMPR= 313.7656971 VDW= 0.0000000 eefxpot= -1108.6197056 |
| hbond= 1.9435359 noe= 900.9587980 tDB= 928.4775956 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step= 77 ---- time= 0.40423 ---- delta_t= 0.0061634 --*
| E(kin)+E(poten)= 2001.759 E(kin)= 615.729 temperature= 896.813 |
| E(poten)= 1386.0299546 grad= 18.9631554 ANGL= 44.9272652 |
| BOND= 4.9085013 CDIH= 287.9143546 HBDA= 1.9292143 |
| IMPR= 361.7282970 VDW= 0.0000000 eefxpot= -1160.4373575 |
| hbond= 0.6587445 noe= 917.6793042 tDB= 926.7216311 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 887.50
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step= 0 ---- time= 0 ---- delta_t= 0.0061634 --*
| E(kin)+E(poten)= 2027.562 E(kin)= 615.729 temperature= 896.813 |
| E(poten)= 1411.8337709 grad= 19.0691462 ANGL= 45.0755890 |
| BOND= 4.9085013 CDIH= 287.9143546 HBDA= 1.9292143 |
| IMPR= 364.7368146 VDW= 0.0000000 eefxpot= -1170.0887898 |
| hbond= 0.6587445 noe= 926.6619620 tDB= 950.0373806 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step= 74 ---- time= 0.4025 ---- delta_t= 0.0059606 --*
| E(kin)+E(poten)= 2049.050 E(kin)= 603.955 temperature= 879.665 |
| E(poten)= 1445.0950629 grad= 19.3452698 ANGL= 45.8466093 |
| BOND= 3.0219041 CDIH= 312.9768089 HBDA= 3.1512038 |
| IMPR= 335.7676557 VDW= 0.0000000 eefxpot= -1093.8561213 |
| hbond= 1.7143494 noe= 886.2669799 tDB= 950.2056730 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 875.00
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step= 0 ---- time= 0 ---- delta_t= 0.0059606 --*
| E(kin)+E(poten)= 2075.479 E(kin)= 603.955 temperature= 879.665 |
| E(poten)= 1471.5234274 grad= 19.4601713 ANGL= 45.9979709 |
| BOND= 3.0219041 CDIH= 312.9768089 HBDA= 3.1512038 |
| IMPR= 338.5602341 VDW= 0.0000000 eefxpot= -1102.9537188 |
| hbond= 1.7143494 noe= 894.9425366 tDB= 974.1121384 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step= 76 ---- time= 0.40205 ---- delta_t= 0.0054931 --*
| E(kin)+E(poten)= 2033.250 E(kin)= 597.744 temperature= 870.619 |
| E(poten)= 1435.5060182 grad= 18.9839385 ANGL= 44.9892603 |
| BOND= 1.1782821 CDIH= 288.4157132 HBDA= 1.5585382 |
| IMPR= 344.7265612 VDW= 0.0000000 eefxpot= -1166.4461609 |
| hbond= 0.5146606 noe= 943.8197065 tDB= 976.7494571 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 862.50
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step= 0 ---- time= 0 ---- delta_t= 0.0054931 --*
| E(kin)+E(poten)= 2060.378 E(kin)= 597.744 temperature= 870.619 |
| E(poten)= 1462.6336190 grad= 19.0928730 ANGL= 45.1377924 |
| BOND= 1.1782821 CDIH= 288.4157132 HBDA= 1.5585382 |
| IMPR= 347.5937356 VDW= 0.0000000 eefxpot= -1176.1477765 |
| hbond= 0.5146606 noe= 953.0587712 tDB= 1001.3239022 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step= 73 ---- time= 0.40488 ---- delta_t= 0.0060318 --*
| E(kin)+E(poten)= 2032.545 E(kin)= 592.319 temperature= 862.716 |
| E(poten)= 1440.2262742 grad= 19.1059042 ANGL= 50.3425176 |
| BOND= 3.6342372 CDIH= 284.4559060 HBDA= 0.9995372 |
| IMPR= 327.3845214 VDW= 0.0000000 eefxpot= -1197.0277911 |
| hbond= 1.5429210 noe= 974.6390479 tDB= 994.2553769 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 850.00
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step= 0 ---- time= 0 ---- delta_t= 0.0060318 --*
| E(kin)+E(poten)= 2060.033 E(kin)= 592.319 temperature= 862.716 |
| E(poten)= 1467.7146550 grad= 19.2125213 ANGL= 50.5087165 |
| BOND= 3.6342372 CDIH= 284.4559060 HBDA= 0.9995372 |
| IMPR= 330.1073511 VDW= 0.0000000 eefxpot= -1206.9833713 |
| hbond= 1.5429210 noe= 984.1790392 tDB= 1019.2703181 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step= 77 ---- time= 0.40396 ---- delta_t= 0.0055839 --*
| E(kin)+E(poten)= 2046.143 E(kin)= 593.095 temperature= 863.847 |
| E(poten)= 1453.0475053 grad= 19.0970771 ANGL= 41.9949173 |
| BOND= 2.5152443 CDIH= 272.6045512 HBDA= 0.6164612 |
| IMPR= 344.3499452 VDW= 0.0000000 eefxpot= -1191.6981318 |
| hbond= 1.3682789 noe= 974.5288317 tDB= 1006.7674073 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 837.50
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step= 0 ---- time= 0 ---- delta_t= 0.0055839 --*
| E(kin)+E(poten)= 2074.104 E(kin)= 593.095 temperature= 863.847 |
| E(poten)= 1481.0080262 grad= 19.2055943 ANGL= 42.1335609 |
| BOND= 2.5152443 CDIH= 272.6045512 HBDA= 0.6164612 |
| IMPR= 347.2139276 VDW= 0.0000000 eefxpot= -1201.6095677 |
| hbond= 1.3682789 noe= 984.0685768 tDB= 1032.0969930 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step= 77 ---- time= 0.40458 ---- delta_t= 0.0056999 --*
| E(kin)+E(poten)= 2054.447 E(kin)= 570.065 temperature= 830.304 |
| E(poten)= 1484.3814516 grad= 19.4025722 ANGL= 50.5980047 |
| BOND= 2.1570612 CDIH= 284.9343162 HBDA= 0.6445905 |
| IMPR= 346.2248573 VDW= 0.0000000 eefxpot= -1187.1559229 |
| hbond= 0.8993478 noe= 956.1001828 tDB= 1029.9790141 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 825.00
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step= 0 ---- time= 0 ---- delta_t= 0.0056999 --*
| E(kin)+E(poten)= 2082.892 E(kin)= 570.065 temperature= 830.304 |
| E(poten)= 1512.8269555 grad= 19.5133138 ANGL= 50.7650528 |
| BOND= 2.1570612 CDIH= 284.9343162 HBDA= 0.6445905 |
| IMPR= 349.1044670 VDW= 0.0000000 eefxpot= -1197.0296960 |
| hbond= 0.8993478 noe= 965.4594422 tDB= 1055.8923739 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step= 78 ---- time= 0.40201 ---- delta_t= 0.0060728 --*
| E(kin)+E(poten)= 2059.900 E(kin)= 562.793 temperature= 819.712 |
| E(poten)= 1497.1069601 grad= 19.3607589 ANGL= 50.1217294 |
| BOND= 3.6902399 CDIH= 303.3498933 HBDA= 0.5324488 |
| IMPR= 319.1347716 VDW= 0.0000000 eefxpot= -1195.5200410 |
| hbond= 7.6858471 noe= 946.2747574 tDB= 1061.8373135 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 812.50
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step= 0 ---- time= 0 ---- delta_t= 0.0060728 --*
| E(kin)+E(poten)= 2088.755 E(kin)= 562.793 temperature= 819.712 |
| E(poten)= 1525.9614809 grad= 19.4695485 ANGL= 50.2872052 |
| BOND= 3.6902399 CDIH= 303.3498933 HBDA= 0.5324488 |
| IMPR= 321.7890266 VDW= 0.0000000 eefxpot= -1205.4632228 |
| hbond= 7.6858471 noe= 955.5374708 tDB= 1088.5525719 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step= 77 ---- time= 0.40195 ---- delta_t= 0.0051022 --*
| E(kin)+E(poten)= 2039.880 E(kin)= 565.623 temperature= 823.834 |
| E(poten)= 1474.2567067 grad= 18.6729063 ANGL= 39.3968404 |
| BOND= 3.3555560 CDIH= 300.7535185 HBDA= 1.8071742 |
| IMPR= 342.0146543 VDW= 0.0000000 eefxpot= -1211.1054876 |
| hbond= 0.9350293 noe= 914.6261811 tDB= 1082.4732405 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 800.00
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step= 0 ---- time= 0 ---- delta_t= 0.0051022 --*
| E(kin)+E(poten)= 2068.969 E(kin)= 565.623 temperature= 823.834 |
| E(poten)= 1503.3454384 grad= 18.7829108 ANGL= 39.5269070 |
| BOND= 3.3555560 CDIH= 300.7535185 HBDA= 1.8071742 |
| IMPR= 344.8592529 VDW= 0.0000000 eefxpot= -1221.1784739 |
| hbond= 0.9350293 noe= 923.5790415 tDB= 1109.7074330 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step= 79 ---- time= 0.40016 ---- delta_t= 0.0055568 --*
| E(kin)+E(poten)= 2064.010 E(kin)= 543.157 temperature= 791.112 |
| E(poten)= 1520.8522476 grad= 18.9858695 ANGL= 47.7208476 |
| BOND= 1.7701107 CDIH= 340.8143786 HBDA= 1.9920727 |
| IMPR= 278.1427291 VDW= 0.0000000 eefxpot= -1178.2575485 |
| hbond= 1.1543649 noe= 913.7301097 tDB= 1113.7851829 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 787.50
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step= 0 ---- time= 0 ---- delta_t= 0.0055568 --*
| E(kin)+E(poten)= 2093.648 E(kin)= 543.157 temperature= 791.112 |
| E(poten)= 1550.4901786 grad= 19.0889930 ANGL= 47.8783921 |
| BOND= 1.7701107 CDIH= 340.8143786 HBDA= 1.9920727 |
| IMPR= 280.4560225 VDW= 0.0000000 eefxpot= -1188.0570333 |
| hbond= 1.1543649 noe= 922.6744170 tDB= 1141.8074534 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step= 74 ---- time= 0.40299 ---- delta_t= 0.0055565 --*
| E(kin)+E(poten)= 2155.681 E(kin)= 539.137 temperature= 785.257 |
| E(poten)= 1616.5433517 grad= 20.1057599 ANGL= 50.3792678 |
| BOND= 1.6067585 CDIH= 337.1869446 HBDA= 2.1425000 |
| IMPR= 349.0419430 VDW= 0.0000000 eefxpot= -1234.0971090 |
| hbond= 0.8321503 noe= 976.6101687 tDB= 1132.8407278 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 775.00
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step= 0 ---- time= 0 ---- delta_t= 0.0055565 --*
| E(kin)+E(poten)= 2186.548 E(kin)= 539.137 temperature= 785.257 |
| E(poten)= 1647.4102253 grad= 20.2198092 ANGL= 50.5455959 |
| BOND= 1.6067585 CDIH= 337.1869446 HBDA= 2.1425000 |
| IMPR= 351.9449633 VDW= 0.0000000 eefxpot= -1244.3612307 |
| hbond= 0.8321503 noe= 986.1705029 tDB= 1161.3420405 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step= 72 ---- time= 0.40419 ---- delta_t= 0.0056969 --*
| E(kin)+E(poten)= 2106.209 E(kin)= 529.688 temperature= 771.494 |
| E(poten)= 1576.5207604 grad= 19.0385222 ANGL= 39.6712186 |
| BOND= 1.6825775 CDIH= 317.2423800 HBDA= 3.5367461 |
| IMPR= 301.3058808 VDW= 0.0000000 eefxpot= -1268.0704084 |
| hbond= 0.9199363 noe= 1016.3213777 tDB= 1163.9110517 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 762.50
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step= 0 ---- time= 0 ---- delta_t= 0.0056969 --*
| E(kin)+E(poten)= 2137.531 E(kin)= 529.688 temperature= 771.494 |
| E(poten)= 1607.8425119 grad= 19.1510232 ANGL= 39.8021883 |
| BOND= 1.6825775 CDIH= 317.2423800 HBDA= 3.5367461 |
| IMPR= 303.8118568 VDW= 0.0000000 eefxpot= -1278.6170128 |
| hbond= 0.9199363 noe= 1026.2694273 tDB= 1193.1944125 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step= 70 ---- time= 0.40324 ---- delta_t= 0.0064211 --*
| E(kin)+E(poten)= 2114.163 E(kin)= 525.559 temperature= 765.480 |
| E(poten)= 1588.6042059 grad= 19.3163340 ANGL= 43.6290421 |
| BOND= 1.2911864 CDIH= 337.6171370 HBDA= 2.1958741 |
| IMPR= 328.5830224 VDW= 0.0000000 eefxpot= -1297.2626807 |
| hbond= 0.7087007 noe= 977.5400687 tDB= 1194.3018553 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 750.00
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step= 0 ---- time= 0 ---- delta_t= 0.0064211 --*
| E(kin)+E(poten)= 2145.867 E(kin)= 525.559 temperature= 765.480 |
| E(poten)= 1620.3083612 grad= 19.4248213 ANGL= 43.7730811 |
| BOND= 1.2911864 CDIH= 337.6171370 HBDA= 2.1958741 |
| IMPR= 331.3158726 VDW= 0.0000000 eefxpot= -1308.0521138 |
| hbond= 0.7087007 noe= 987.1089701 tDB= 1224.3496531 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step= 61 ---- time= 0.40188 ---- delta_t= 0.0084632 --*
| E(kin)+E(poten)= 2155.864 E(kin)= 523.734 temperature= 762.822 |
| E(poten)= 1632.1298640 grad= 19.2146747 ANGL= 41.3236104 |
| BOND= 2.3327942 CDIH= 374.3995001 HBDA= 0.4325568 |
| IMPR= 277.5405498 VDW= 0.0000000 eefxpot= -1243.7206036 |
| hbond= 0.6777133 noe= 953.4081828 tDB= 1225.7355602 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 737.50
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step= 0 ---- time= 0 ---- delta_t= 0.0084632 --*
| E(kin)+E(poten)= 2188.136 E(kin)= 523.734 temperature= 762.822 |
| E(poten)= 1664.4017388 grad= 19.3176473 ANGL= 41.4600394 |
| BOND= 2.3327942 CDIH= 374.3995001 HBDA= 0.4325568 |
| IMPR= 279.8489055 VDW= 0.0000000 eefxpot= -1254.0648564 |
| hbond= 0.6777133 noe= 962.7409758 tDB= 1256.5741100 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step= 59 ---- time= 0.40099 ---- delta_t= 0.0071906 --*
| E(kin)+E(poten)= 2151.533 E(kin)= 509.363 temperature= 741.891 |
| E(poten)= 1642.1699818 grad= 19.9648371 ANGL= 47.3798265 |
| BOND= 5.0801700 CDIH= 325.3163171 HBDA= 3.0556567 |
| IMPR= 323.9019530 VDW= 0.0000000 eefxpot= -1289.4003578 |
| hbond= 3.0383839 noe= 975.7400285 tDB= 1248.0580039 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 725.00
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step= 0 ---- time= 0 ---- delta_t= 0.0071906 --*
| E(kin)+E(poten)= 2184.611 E(kin)= 509.363 temperature= 741.891 |
| E(poten)= 1675.2479432 grad= 20.0793512 ANGL= 47.5362498 |
| BOND= 5.0801700 CDIH= 325.3163171 HBDA= 3.0556567 |
| IMPR= 326.5958595 VDW= 0.0000000 eefxpot= -1300.1243561 |
| hbond= 3.0383839 noe= 985.2912063 tDB= 1279.4584559 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step= 66 ---- time= 0.40456 ---- delta_t= 0.00644 --*
| E(kin)+E(poten)= 2144.548 E(kin)= 490.987 temperature= 715.125 |
| E(poten)= 1653.5610375 grad= 19.9166027 ANGL= 53.0074305 |
| BOND= 2.1696227 CDIH= 371.4939448 HBDA= 3.3680729 |
| IMPR= 287.3514817 VDW= 0.0000000 eefxpot= -1302.5887257 |
| hbond= 1.3830398 noe= 967.7901775 tDB= 1269.5859932 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 712.50
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step= 0 ---- time= 0 ---- delta_t= 0.00644 --*
| E(kin)+E(poten)= 2177.695 E(kin)= 490.987 temperature= 715.125 |
| E(poten)= 1686.7081055 grad= 20.0254905 ANGL= 53.1824312 |
| BOND= 2.1696227 CDIH= 371.4939448 HBDA= 3.3680729 |
| IMPR= 289.7414228 VDW= 0.0000000 eefxpot= -1313.4225319 |
| hbond= 1.3830398 noe= 977.2641059 tDB= 1301.5279973 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step= 64 ---- time= 0.4065 ---- delta_t= 0.0070808 --*
| E(kin)+E(poten)= 2171.478 E(kin)= 499.414 temperature= 727.400 |
| E(poten)= 1672.0632826 grad= 20.2104940 ANGL= 47.5878350 |
| BOND= 1.2952109 CDIH= 385.3550016 HBDA= 1.6256924 |
| IMPR= 319.3684184 VDW= 0.0000000 eefxpot= -1349.6114973 |
| hbond= 0.7137805 noe= 955.9859090 tDB= 1309.7429320 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 700.00
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step= 0 ---- time= 0 ---- delta_t= 0.0070808 --*
| E(kin)+E(poten)= 2205.376 E(kin)= 499.414 temperature= 727.400 |
| E(poten)= 1705.9621090 grad= 20.3187428 ANGL= 47.7449453 |
| BOND= 1.2952109 CDIH= 385.3550016 HBDA= 1.6256924 |
| IMPR= 322.0245973 VDW= 0.0000000 eefxpot= -1360.8361813 |
| hbond= 0.7137805 noe= 965.3439490 tDB= 1342.6951133 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step= 63 ---- time= 0.40562 ---- delta_t= 0.0067584 --*
| E(kin)+E(poten)= 2127.467 E(kin)= 479.201 temperature= 697.959 |
| E(poten)= 1648.2664767 grad= 20.0029820 ANGL= 50.3874460 |
| BOND= 2.3383394 CDIH= 366.7585136 HBDA= 3.8251262 |
| IMPR= 303.1033441 VDW= 0.0000000 eefxpot= -1377.3668966 |
| hbond= 0.8895865 noe= 958.6680340 tDB= 1339.6629834 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 687.50
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step= 0 ---- time= 0 ---- delta_t= 0.0067584 --*
| E(kin)+E(poten)= 2161.788 E(kin)= 479.201 temperature= 697.959 |
| E(poten)= 1682.5871498 grad= 20.1090611 ANGL= 50.5537936 |
| BOND= 2.3383394 CDIH= 366.7585136 HBDA= 3.8251262 |
| IMPR= 305.6243122 VDW= 0.0000000 eefxpot= -1388.8227187 |
| hbond= 0.8895865 noe= 968.0522036 tDB= 1373.3679933 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step= 63 ---- time= 0.4062 ---- delta_t= 0.0067388 --*
| E(kin)+E(poten)= 2169.769 E(kin)= 464.548 temperature= 676.617 |
| E(poten)= 1705.2215624 grad= 19.9704758 ANGL= 50.7622515 |
| BOND= 2.1367146 CDIH= 344.5993851 HBDA= 1.5761864 |
| IMPR= 306.7762970 VDW= 0.0000000 eefxpot= -1335.7223599 |
| hbond= 0.7539854 noe= 967.3172629 tDB= 1367.0218394 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 675.00
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step= 0 ---- time= 0 ---- delta_t= 0.0067388 --*
| E(kin)+E(poten)= 2205.241 E(kin)= 464.548 temperature= 676.617 |
| E(poten)= 1740.6931263 grad= 20.0847615 ANGL= 50.9298412 |
| BOND= 2.1367146 CDIH= 344.5993851 HBDA= 1.5761864 |
| IMPR= 309.3277523 VDW= 0.0000000 eefxpot= -1346.8315489 |
| hbond= 0.7539854 noe= 976.7856254 tDB= 1401.4151848 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step= 62 ---- time= 0.40044 ---- delta_t= 0.0069498 --*
| E(kin)+E(poten)= 2201.843 E(kin)= 461.876 temperature= 672.725 |
| E(poten)= 1739.9671745 grad= 20.2230505 ANGL= 52.2853909 |
| BOND= 1.3956675 CDIH= 382.6813635 HBDA= 1.6196523 |
| IMPR= 277.3156426 VDW= 0.0000000 eefxpot= -1358.5056130 |
| hbond= 0.7990137 noe= 983.0505053 tDB= 1399.3255517 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 662.50
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step= 0 ---- time= 0 ---- delta_t= 0.0069498 --*
| E(kin)+E(poten)= 2237.853 E(kin)= 461.876 temperature= 672.725 |
| E(poten)= 1775.9765697 grad= 20.3332762 ANGL= 52.4580121 |
| BOND= 1.3956675 CDIH= 382.6813635 HBDA= 1.6196523 |
| IMPR= 279.6221187 VDW= 0.0000000 eefxpot= -1369.8045098 |
| hbond= 0.7990137 noe= 992.6736739 tDB= 1434.5315777 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step= 65 ---- time= 0.40163 ---- delta_t= 0.0064045 --*
| E(kin)+E(poten)= 2180.834 E(kin)= 450.034 temperature= 655.477 |
| E(poten)= 1730.8006131 grad= 20.3005050 ANGL= 65.5447443 |
| BOND= 2.4272226 CDIH= 334.5033374 HBDA= 2.1030243 |
| IMPR= 284.8068584 VDW= 0.0000000 eefxpot= -1359.5239194 |
| hbond= 1.1310841 noe= 967.8013893 tDB= 1432.0068721 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 650.00
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step= 0 ---- time= 0 ---- delta_t= 0.0064045 --*
| E(kin)+E(poten)= 2217.614 E(kin)= 450.034 temperature= 655.477 |
| E(poten)= 1767.5806779 grad= 20.4172089 ANGL= 65.7611352 |
| BOND= 2.4272226 CDIH= 334.5033374 HBDA= 2.1030243 |
| IMPR= 287.1756108 VDW= 0.0000000 eefxpot= -1370.8311455 |
| hbond= 1.1310841 noe= 977.2751622 tDB= 1468.0352469 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step= 66 ---- time= 0.40312 ---- delta_t= 0.0062715 --*
| E(kin)+E(poten)= 2215.845 E(kin)= 459.841 temperature= 669.761 |
| E(poten)= 1756.0042266 grad= 20.2526371 ANGL= 39.7906073 |
| BOND= 4.0004480 CDIH= 362.0195048 HBDA= 5.8724324 |
| IMPR= 340.2121192 VDW= 0.0000000 eefxpot= -1426.1959684 |
| hbond= 1.7406064 noe= 963.2935618 tDB= 1465.2709151 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 637.50
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step= 0 ---- time= 0 ---- delta_t= 0.0062715 --*
| E(kin)+E(poten)= 2253.239 E(kin)= 459.841 temperature= 669.761 |
| E(poten)= 1793.3978997 grad= 20.3697801 ANGL= 39.9219723 |
| BOND= 4.0004480 CDIH= 362.0195048 HBDA= 5.8724324 |
| IMPR= 343.0416591 VDW= 0.0000000 eefxpot= -1438.0576221 |
| hbond= 1.7406064 noe= 972.7227275 tDB= 1502.1361713 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step= 70 ---- time= 0.40144 ---- delta_t= 0.0057374 --*
| E(kin)+E(poten)= 2235.827 E(kin)= 431.774 temperature= 628.882 |
| E(poten)= 1804.0524221 grad= 20.7849424 ANGL= 58.1636878 |
| BOND= 4.4590932 CDIH= 427.3733092 HBDA= 3.1911905 |
| IMPR= 276.6402228 VDW= 0.0000000 eefxpot= -1450.3133083 |
| hbond= 2.5216854 noe= 975.1321221 tDB= 1506.8844193 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 625.00
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step= 0 ---- time= 0 ---- delta_t= 0.0057374 --*
| E(kin)+E(poten)= 2273.714 E(kin)= 431.774 temperature= 628.882 |
| E(poten)= 1841.9401551 grad= 20.8936730 ANGL= 58.3557136 |
| BOND= 4.4590932 CDIH= 427.3733092 HBDA= 3.1911905 |
| IMPR= 278.9410706 VDW= 0.0000000 eefxpot= -1462.3757266 |
| hbond= 2.5216854 noe= 984.6773717 tDB= 1544.7964474 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step= 66 ---- time= 0.40159 ---- delta_t= 0.0071601 --*
| E(kin)+E(poten)= 2263.360 E(kin)= 425.075 temperature= 619.124 |
| E(poten)= 1838.2854924 grad= 20.6786758 ANGL= 46.9003339 |
| BOND= 3.4059060 CDIH= 399.8294929 HBDA= 1.5490613 |
| IMPR= 308.9416114 VDW= 0.0000000 eefxpot= -1429.5066062 |
| hbond= 2.0214937 noe= 970.6773155 tDB= 1534.4668839 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 612.50
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step= 0 ---- time= 0 ---- delta_t= 0.0071601 --*
| E(kin)+E(poten)= 2302.303 E(kin)= 425.075 temperature= 619.124 |
| E(poten)= 1877.2287539 grad= 20.7904213 ANGL= 47.0551700 |
| BOND= 3.4059060 CDIH= 399.8294929 HBDA= 1.5490613 |
| IMPR= 311.5111142 VDW= 0.0000000 eefxpot= -1441.3959762 |
| hbond= 2.0214937 noe= 980.1792944 tDB= 1573.0731977 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step= 63 ---- time= 0.40256 ---- delta_t= 0.0066082 --*
| E(kin)+E(poten)= 2276.269 E(kin)= 418.763 temperature= 609.932 |
| E(poten)= 1857.5051379 grad= 20.3155409 ANGL= 51.9769937 |
| BOND= 4.2056527 CDIH= 424.6965338 HBDA= 1.8638103 |
| IMPR= 286.3324725 VDW= 0.0000000 eefxpot= -1503.4111316 |
| hbond= 0.6889896 noe= 1030.9615356 tDB= 1560.1902813 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 600.00
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step= 0 ---- time= 0 ---- delta_t= 0.0066082 --*
| E(kin)+E(poten)= 2315.663 E(kin)= 418.763 temperature= 609.932 |
| E(poten)= 1896.8995932 grad= 20.4180832 ANGL= 52.1485957 |
| BOND= 4.2056527 CDIH= 424.6965338 HBDA= 1.8638103 |
| IMPR= 288.7138978 VDW= 0.0000000 eefxpot= -1515.9149923 |
| hbond= 0.6889896 noe= 1041.0535791 tDB= 1599.4435266 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step= 67 ---- time= 0.40292 ---- delta_t= 0.0062295 --*
| E(kin)+E(poten)= 2320.303 E(kin)= 407.761 temperature= 593.906 |
| E(poten)= 1912.5427263 grad= 20.8256984 ANGL= 52.8553891 |
| BOND= 1.4656470 CDIH= 365.0974847 HBDA= 0.8903318 |
| IMPR= 325.6364602 VDW= 0.0000000 eefxpot= -1513.7126596 |
| hbond= 2.3090609 noe= 1075.4291362 tDB= 1602.5718759 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 587.50
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step= 0 ---- time= 0 ---- delta_t= 0.0062295 --*
| E(kin)+E(poten)= 2361.443 E(kin)= 407.761 temperature= 593.906 |
| E(poten)= 1953.6822556 grad= 20.9425640 ANGL= 53.0298888 |
| BOND= 1.4656470 CDIH= 365.0974847 HBDA= 0.8903318 |
| IMPR= 328.3448400 VDW= 0.0000000 eefxpot= -1526.3024926 |
| hbond= 2.3090609 noe= 1085.9559837 tDB= 1642.8915113 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step= 71 ---- time= 0.40612 ---- delta_t= 0.0060736 --*
| E(kin)+E(poten)= 2321.567 E(kin)= 408.762 temperature= 595.364 |
| E(poten)= 1912.8056509 grad= 20.9526664 ANGL= 48.5768529 |
| BOND= 2.5813709 CDIH= 390.2702510 HBDA= 1.9769978 |
| IMPR= 289.6272976 VDW= 0.0000000 eefxpot= -1453.7487713 |
| hbond= 2.5580571 noe= 993.7528708 tDB= 1637.2107240 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 575.00
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step= 0 ---- time= 0 ---- delta_t= 0.0060736 --*
| E(kin)+E(poten)= 2362.964 E(kin)= 408.762 temperature= 595.364 |
| E(poten)= 1954.2028296 grad= 21.0683014 ANGL= 48.7372292 |
| BOND= 2.5813709 CDIH= 390.2702510 HBDA= 1.9769978 |
| IMPR= 292.0361154 VDW= 0.0000000 eefxpot= -1465.8395375 |
| hbond= 2.5580571 noe= 1003.4804182 tDB= 1678.4019275 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step= 71 ---- time= 0.40247 ---- delta_t= 0.0056498 --*
| E(kin)+E(poten)= 2314.527 E(kin)= 388.434 temperature= 565.756 |
| E(poten)= 1926.0932591 grad= 21.8083696 ANGL= 61.9284396 |
| BOND= 4.0312659 CDIH= 441.1114723 HBDA= 1.7895547 |
| IMPR= 298.6599591 VDW= 0.0000000 eefxpot= -1534.7641834 |
| hbond= 5.0680869 noe= 983.1020449 tDB= 1665.1666191 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 562.50
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step= 0 ---- time= 0 ---- delta_t= 0.0056498 --*
| E(kin)+E(poten)= 2355.969 E(kin)= 388.434 temperature= 565.756 |
| E(poten)= 1967.5348783 grad= 21.9222514 ANGL= 62.1328891 |
| BOND= 4.0312659 CDIH= 441.1114723 HBDA= 1.7895547 |
| IMPR= 301.1439659 VDW= 0.0000000 eefxpot= -1547.5290840 |
| hbond= 5.0680869 noe= 992.7256177 tDB= 1707.0611097 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step= 73 ---- time= 0.40277 ---- delta_t= 0.0054014 --*
| E(kin)+E(poten)= 2334.960 E(kin)= 388.655 temperature= 566.079 |
| E(poten)= 1946.3042224 grad= 20.5926925 ANGL= 42.6634956 |
| BOND= 2.2222925 CDIH= 428.8775187 HBDA= 1.8644594 |
| IMPR= 298.5214426 VDW= 0.0000000 eefxpot= -1493.3096992 |
| hbond= 3.1529620 noe= 961.4465787 tDB= 1700.8651721 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 550.00
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step= 0 ---- time= 0 ---- delta_t= 0.0054014 --*
| E(kin)+E(poten)= 2377.367 E(kin)= 388.655 temperature= 566.079 |
| E(poten)= 1988.7119064 grad= 20.7052166 ANGL= 42.8043477 |
| BOND= 2.2222925 CDIH= 428.8775187 HBDA= 1.8644594 |
| IMPR= 301.0042767 VDW= 0.0000000 eefxpot= -1505.7297126 |
| hbond= 3.1529620 noe= 970.8580382 tDB= 1743.6577237 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step= 77 ---- time= 0.40292 ---- delta_t= 0.0054517 --*
| E(kin)+E(poten)= 2375.179 E(kin)= 378.333 temperature= 551.044 |
| E(poten)= 1996.8458705 grad= 21.1339315 ANGL= 59.1436175 |
| BOND= 1.5140265 CDIH= 434.8205845 HBDA= 3.4490748 |
| IMPR= 288.1567498 VDW= 0.0000000 eefxpot= -1525.2647712 |
| hbond= 1.8439059 noe= 992.7777017 tDB= 1740.4049810 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 537.50
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step= 0 ---- time= 0 ---- delta_t= 0.0054517 --*
| E(kin)+E(poten)= 2418.590 E(kin)= 378.333 temperature= 551.044 |
| E(poten)= 2040.2574864 grad= 21.2439597 ANGL= 59.3388741 |
| BOND= 1.5140265 CDIH= 434.8205845 HBDA= 3.4490748 |
| IMPR= 290.5533605 VDW= 0.0000000 eefxpot= -1537.9504564 |
| hbond= 1.8439059 noe= 1002.4958115 tDB= 1784.1923051 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step= 78 ---- time= 0.40379 ---- delta_t= 0.0059747 --*
| E(kin)+E(poten)= 2396.942 E(kin)= 362.282 temperature= 527.666 |
| E(poten)= 2034.6596890 grad= 21.0634555 ANGL= 60.8331212 |
| BOND= 2.7722466 CDIH= 407.2830634 HBDA= 0.6576285 |
| IMPR= 280.4713879 VDW= 0.0000000 eefxpot= -1566.3837374 |
| hbond= 0.2014916 noe= 1064.3856144 tDB= 1784.4388728 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 525.00
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step= 0 ---- time= 0 ---- delta_t= 0.0059747 --*
| E(kin)+E(poten)= 2441.762 E(kin)= 362.282 temperature= 527.666 |
| E(poten)= 2079.4798631 grad= 21.1785422 ANGL= 61.0339632 |
| BOND= 2.7722466 CDIH= 407.2830634 HBDA= 0.6576285 |
| IMPR= 282.8040991 VDW= 0.0000000 eefxpot= -1579.4115222 |
| hbond= 0.2014916 noe= 1074.8047117 tDB= 1829.3341811 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step= 73 ---- time= 0.40508 ---- delta_t= 0.0056319 --*
| E(kin)+E(poten)= 2407.717 E(kin)= 366.113 temperature= 533.246 |
| E(poten)= 2041.6037820 grad= 20.8258644 ANGL= 45.6964212 |
| BOND= 2.6631483 CDIH= 394.1566394 HBDA= 4.0547598 |
| IMPR= 304.5229588 VDW= 0.0000000 eefxpot= -1569.5196244 |
| hbond= 1.9149083 noe= 1024.6297222 tDB= 1833.4848485 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 512.50
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step= 0 ---- time= 0 ---- delta_t= 0.0056319 --*
| E(kin)+E(poten)= 2453.506 E(kin)= 366.113 temperature= 533.246 |
| E(poten)= 2087.3924996 grad= 20.9468931 ANGL= 45.8472826 |
| BOND= 2.6631483 CDIH= 394.1566394 HBDA= 4.0547598 |
| IMPR= 307.0556856 VDW= 0.0000000 eefxpot= -1582.5733674 |
| hbond= 1.9149083 noe= 1034.6592467 tDB= 1879.6141962 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step= 74 ---- time= 0.40323 ---- delta_t= 0.0055382 --*
| E(kin)+E(poten)= 2423.632 E(kin)= 359.684 temperature= 523.881 |
| E(poten)= 2063.9483134 grad= 21.2834062 ANGL= 43.8090694 |
| BOND= 2.9642439 CDIH= 457.3816879 HBDA= 0.7199964 |
| IMPR= 301.8095203 VDW= 0.0000000 eefxpot= -1576.0848819 |
| hbond= 0.7372302 noe= 956.7679085 tDB= 1875.8435387 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 500.00
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step= 0 ---- time= 0 ---- delta_t= 0.0055382 --*
| E(kin)+E(poten)= 2469.739 E(kin)= 359.684 temperature= 523.881 |
| E(poten)= 2110.0554665 grad= 21.3981355 ANGL= 43.9537023 |
| BOND= 2.9642439 CDIH= 457.3816879 HBDA= 0.7199964 |
| IMPR= 304.3196938 VDW= 0.0000000 eefxpot= -1589.1933042 |
| hbond= 0.7372302 noe= 966.1337864 tDB= 1923.0384298 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step= 75 ---- time= 0.40517 ---- delta_t= 0.0059394 --*
| E(kin)+E(poten)= 2436.567 E(kin)= 348.175 temperature= 507.119 |
| E(poten)= 2088.3923551 grad= 21.2256881 ANGL= 46.5618034 |
| BOND= 2.1146708 CDIH= 418.9457033 HBDA= 2.0716580 |
| IMPR= 293.2183970 VDW= 0.0000000 eefxpot= -1620.1301464 |
| hbond= 1.5659876 noe= 1027.7558297 tDB= 1916.2884516 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 487.50
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step= 0 ---- time= 0 ---- delta_t= 0.0059394 --*
| E(kin)+E(poten)= 2483.958 E(kin)= 348.175 temperature= 507.119 |
| E(poten)= 2135.7830525 grad= 21.3453794 ANGL= 46.7155251 |
| BOND= 2.1146708 CDIH= 418.9457033 HBDA= 2.0716580 |
| IMPR= 295.6571260 VDW= 0.0000000 eefxpot= -1633.6049437 |
| hbond= 1.5659876 noe= 1037.8163097 tDB= 1964.5010157 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step= 70 ---- time= 0.40372 ---- delta_t= 0.0062307 --*
| E(kin)+E(poten)= 2480.292 E(kin)= 334.949 temperature= 487.855 |
| E(poten)= 2145.3435421 grad= 21.2047432 ANGL= 49.2440182 |
| BOND= 1.7719640 CDIH= 422.7264547 HBDA= 2.2231547 |
| IMPR= 282.5056789 VDW= 0.0000000 eefxpot= -1633.0658319 |
| hbond= 0.7206125 noe= 1054.7364408 tDB= 1964.4810501 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 475.00
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step= 0 ---- time= 0 ---- delta_t= 0.0062307 --*
| E(kin)+E(poten)= 2528.972 E(kin)= 334.949 temperature= 487.855 |
| E(poten)= 2194.0228112 grad= 21.3250476 ANGL= 49.4065942 |
| BOND= 1.7719640 CDIH= 422.7264547 HBDA= 2.2231547 |
| IMPR= 284.8552724 VDW= 0.0000000 eefxpot= -1646.6480044 |
| hbond= 0.7206125 noe= 1065.0607628 tDB= 2013.9060003 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step= 69 ---- time= 0.40444 ---- delta_t= 0.0065378 --*
| E(kin)+E(poten)= 2508.011 E(kin)= 327.265 temperature= 476.663 |
| E(poten)= 2180.7464918 grad= 21.5663165 ANGL= 46.0168247 |
| BOND= 2.0685557 CDIH= 456.2221677 HBDA= 0.8845819 |
| IMPR= 289.6058955 VDW= 0.0000000 eefxpot= -1637.1244992 |
| hbond= 0.7779337 noe= 1011.6473767 tDB= 2010.6476551 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 462.50
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step= 0 ---- time= 0 ---- delta_t= 0.0065378 --*
| E(kin)+E(poten)= 2557.445 E(kin)= 327.265 temperature= 476.663 |
| E(poten)= 2230.1804181 grad= 21.6818860 ANGL= 46.1687490 |
| BOND= 2.0685557 CDIH= 456.2221677 HBDA= 0.8845819 |
| IMPR= 292.0145749 VDW= 0.0000000 eefxpot= -1650.7406172 |
| hbond= 0.7779337 noe= 1021.5501788 tDB= 2061.2342935 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step= 71 ---- time= 0.40156 ---- delta_t= 0.0056244 --*
| E(kin)+E(poten)= 2548.453 E(kin)= 321.228 temperature= 467.871 |
| E(poten)= 2227.2253501 grad= 21.3126814 ANGL= 42.1757408 |
| BOND= 2.1061238 CDIH= 442.4033349 HBDA= 2.9245473 |
| IMPR= 321.1947315 VDW= 0.0000000 eefxpot= -1658.8320940 |
| hbond= 0.9266826 noe= 1012.9368074 tDB= 2061.3894757 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 450.00
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step= 0 ---- time= 0 ---- delta_t= 0.0056244 --*
| E(kin)+E(poten)= 2599.246 E(kin)= 321.228 temperature= 467.871 |
| E(poten)= 2278.0181010 grad= 21.4369533 ANGL= 42.3149800 |
| BOND= 2.1061238 CDIH= 442.4033349 HBDA= 2.9245473 |
| IMPR= 323.8661644 VDW= 0.0000000 eefxpot= -1672.6288915 |
| hbond= 0.9266826 noe= 1022.8525012 tDB= 2113.2526583 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step= 75 ---- time= 0.40147 ---- delta_t= 0.0053062 --*
| E(kin)+E(poten)= 2558.919 E(kin)= 317.354 temperature= 462.227 |
| E(poten)= 2241.5654949 grad= 21.1569210 ANGL= 41.8060212 |
| BOND= 1.8343130 CDIH= 433.3359353 HBDA= 1.1260770 |
| IMPR= 273.3917676 VDW= 0.0000000 eefxpot= -1648.5582067 |
| hbond= 0.5964307 noe= 1045.6887302 tDB= 2092.3444264 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 437.50
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step= 0 ---- time= 0 ---- delta_t= 0.0053062 --*
| E(kin)+E(poten)= 2610.498 E(kin)= 317.354 temperature= 462.227 |
| E(poten)= 2293.1440916 grad= 21.2777578 ANGL= 41.9440439 |
| BOND= 1.8343130 CDIH= 433.3359353 HBDA= 1.1260770 |
| IMPR= 275.6655906 VDW= 0.0000000 eefxpot= -1662.2694082 |
| hbond= 0.5964307 noe= 1055.9248281 tDB= 2144.9862811 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step= 77 ---- time= 0.40059 ---- delta_t= 0.0058175 --*
| E(kin)+E(poten)= 2579.490 E(kin)= 304.415 temperature= 443.382 |
| E(poten)= 2275.0755018 grad= 21.8924869 ANGL= 44.5501967 |
| BOND= 3.0128572 CDIH= 417.2013972 HBDA= 2.3646654 |
| IMPR= 303.2932907 VDW= 0.0000000 eefxpot= -1693.0307826 |
| hbond= 1.9214672 noe= 1070.3805560 tDB= 2125.3818539 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 425.00
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step= 0 ---- time= 0 ---- delta_t= 0.0058175 --*
| E(kin)+E(poten)= 2632.030 E(kin)= 304.415 temperature= 443.382 |
| E(poten)= 2327.6150802 grad= 22.0175643 ANGL= 44.6972771 |
| BOND= 3.0128572 CDIH= 417.2013972 HBDA= 2.3646654 |
| IMPR= 305.8157689 VDW= 0.0000000 eefxpot= -1707.1116520 |
| hbond= 1.9214672 noe= 1080.8581531 tDB= 2178.8551459 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step= 69 ---- time= 0.40134 ---- delta_t= 0.0065464 --*
| E(kin)+E(poten)= 2626.527 E(kin)= 284.264 temperature= 414.033 |
| E(poten)= 2342.2632144 grad= 21.4084319 ANGL= 49.3115287 |
| BOND= 1.2615362 CDIH= 439.7242663 HBDA= 1.8966824 |
| IMPR= 289.4477440 VDW= 0.0000000 eefxpot= -1719.1933851 |
| hbond= 0.4535171 noe= 1090.4539854 tDB= 2188.9073394 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 412.50
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step= 0 ---- time= 0 ---- delta_t= 0.0065464 --*
| E(kin)+E(poten)= 2680.544 E(kin)= 284.264 temperature= 414.033 |
| E(poten)= 2396.2802677 grad= 21.5266396 ANGL= 49.4743297 |
| BOND= 1.2615362 CDIH= 439.7242663 HBDA= 1.8966824 |
| IMPR= 291.8551338 VDW= 0.0000000 eefxpot= -1733.4922313 |
| hbond= 0.4535171 noe= 1101.1283576 tDB= 2243.9786757 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step= 71 ---- time= 0.40329 ---- delta_t= 0.0057453 --*
| E(kin)+E(poten)= 2661.940 E(kin)= 282.355 temperature= 411.252 |
| E(poten)= 2379.5848064 grad= 22.3134324 ANGL= 57.7198874 |
| BOND= 2.8615147 CDIH= 450.2829536 HBDA= 2.4588021 |
| IMPR= 276.4180524 VDW= 0.0000000 eefxpot= -1710.3428099 |
| hbond= 0.3974475 noe= 1047.4297160 tDB= 2252.3592428 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 400.00
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step= 0 ---- time= 0 ---- delta_t= 0.0057453 --*
| E(kin)+E(poten)= 2717.126 E(kin)= 282.355 temperature= 411.252 |
| E(poten)= 2434.7703936 grad= 22.4419556 ANGL= 57.9104415 |
| BOND= 2.8615147 CDIH= 450.2829536 HBDA= 2.4588021 |
| IMPR= 278.7170114 VDW= 0.0000000 eefxpot= -1724.5676696 |
| hbond= 0.3974475 noe= 1057.6826994 tDB= 2309.0271930 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step= 76 ---- time= 0.40191 ---- delta_t= 0.0056412 --*
| E(kin)+E(poten)= 2720.184 E(kin)= 268.405 temperature= 390.933 |
| E(poten)= 2451.7791491 grad= 22.4612630 ANGL= 60.2269116 |
| BOND= 2.3730951 CDIH= 521.4200709 HBDA= 1.3623382 |
| IMPR= 264.6643052 VDW= 0.0000000 eefxpot= -1765.8445797 |
| hbond= 0.9486886 noe= 1058.6748793 tDB= 2307.9534398 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 387.50
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step= 0 ---- time= 0 ---- delta_t= 0.0056412 --*
| E(kin)+E(poten)= 2776.326 E(kin)= 268.405 temperature= 390.933 |
| E(poten)= 2507.9217818 grad= 22.5793471 ANGL= 60.4257529 |
| BOND= 2.3730951 CDIH= 521.4200709 HBDA= 1.3623382 |
| IMPR= 266.8655399 VDW= 0.0000000 eefxpot= -1780.5312538 |
| hbond= 0.9486886 noe= 1069.0376867 tDB= 2366.0198632 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step= 70 ---- time= 0.40502 ---- delta_t= 0.0064569 --*
| E(kin)+E(poten)= 2733.827 E(kin)= 275.207 temperature= 400.841 |
| E(poten)= 2458.6197850 grad= 22.1320978 ANGL= 47.8583590 |
| BOND= 1.2571253 CDIH= 487.0228050 HBDA= 1.1735950 |
| IMPR= 274.9999076 VDW= 0.0000000 eefxpot= -1790.5822479 |
| hbond= 0.7733383 noe= 1085.4818976 tDB= 2350.6350051 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 375.00
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step= 0 ---- time= 0 ---- delta_t= 0.0064569 --*
| E(kin)+E(poten)= 2791.146 E(kin)= 275.207 temperature= 400.841 |
| E(poten)= 2515.9387653 grad= 22.2535492 ANGL= 48.0163612 |
| BOND= 1.2571253 CDIH= 487.0228050 HBDA= 1.1735950 |
| IMPR= 277.2871202 VDW= 0.0000000 eefxpot= -1805.4747706 |
| hbond= 0.7733383 noe= 1096.1077755 tDB= 2409.7754154 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step= 70 ---- time= 0.40363 ---- delta_t= 0.005932 --*
| E(kin)+E(poten)= 2758.173 E(kin)= 255.746 temperature= 372.496 |
| E(poten)= 2502.4269292 grad= 22.0875222 ANGL= 45.5254889 |
| BOND= 1.1604839 CDIH= 485.7060964 HBDA= 2.6281854 |
| IMPR= 253.8577213 VDW= 0.0000000 eefxpot= -1777.6538102 |
| hbond= 2.5016165 noe= 1086.9184880 tDB= 2401.7826589 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 362.50
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step= 0 ---- time= 0 ---- delta_t= 0.005932 --*
| E(kin)+E(poten)= 2816.716 E(kin)= 255.746 temperature= 372.496 |
| E(poten)= 2560.9695474 grad= 22.2089786 ANGL= 45.6757839 |
| BOND= 1.1604839 CDIH= 485.7060964 HBDA= 2.6281854 |
| IMPR= 255.9690581 VDW= 0.0000000 eefxpot= -1792.4385720 |
| hbond= 2.5016165 noe= 1097.5580812 tDB= 2462.2088140 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step= 71 ---- time= 0.40401 ---- delta_t= 0.0058592 --*
| E(kin)+E(poten)= 2797.433 E(kin)= 244.097 temperature= 355.528 |
| E(poten)= 2553.3366995 grad= 22.5240832 ANGL= 49.5490677 |
| BOND= 2.9311676 CDIH= 450.3949142 HBDA= 2.7463186 |
| IMPR= 300.1207593 VDW= 0.0000000 eefxpot= -1786.3322570 |
| hbond= 1.8121327 noe= 1094.7004553 tDB= 2437.4141411 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 350.00
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step= 0 ---- time= 0 ---- delta_t= 0.0058592 --*
| E(kin)+E(poten)= 2857.277 E(kin)= 244.097 temperature= 355.528 |
| E(poten)= 2613.1801905 grad= 22.6560595 ANGL= 49.7126547 |
| BOND= 2.9311676 CDIH= 450.3949142 HBDA= 2.7463186 |
| IMPR= 302.6169207 VDW= 0.0000000 eefxpot= -1801.1895218 |
| hbond= 1.8121327 noe= 1105.4163014 tDB= 2498.7393025 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step= 71 ---- time= 0.40469 ---- delta_t= 0.0061252 --*
| E(kin)+E(poten)= 2817.894 E(kin)= 234.416 temperature= 341.428 |
| E(poten)= 2583.4787400 grad= 22.8399674 ANGL= 56.3817253 |
| BOND= 1.5902880 CDIH= 463.0038532 HBDA= 1.6053121 |
| IMPR= 287.5967364 VDW= 0.0000000 eefxpot= -1806.2624851 |
| hbond= 1.3707150 noe= 1083.1178507 tDB= 2495.0747442 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 337.50
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step= 0 ---- time= 0 ---- delta_t= 0.0061252 --*
| E(kin)+E(poten)= 2878.825 E(kin)= 234.416 temperature= 341.428 |
| E(poten)= 2644.4094252 grad= 22.9728482 ANGL= 56.5678661 |
| BOND= 1.5902880 CDIH= 463.0038532 HBDA= 1.6053121 |
| IMPR= 289.9886926 VDW= 0.0000000 eefxpot= -1821.2852592 |
| hbond= 1.3707150 noe= 1093.7203244 tDB= 2557.8476328 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step= 67 ---- time= 0.40198 ---- delta_t= 0.0062491 --*
| E(kin)+E(poten)= 2870.731 E(kin)= 233.162 temperature= 339.602 |
| E(poten)= 2637.5681623 grad= 22.6316386 ANGL= 50.9554128 |
| BOND= 1.5081812 CDIH= 470.2881576 HBDA= 2.0200288 |
| IMPR= 295.9517680 VDW= 0.0000000 eefxpot= -1814.2416144 |
| hbond= 1.4369929 noe= 1073.2266313 tDB= 2556.4226043 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 325.00
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step= 0 ---- time= 0 ---- delta_t= 0.0062491 --*
| E(kin)+E(poten)= 2933.097 E(kin)= 233.162 temperature= 339.602 |
| E(poten)= 2699.9341514 grad= 22.7626180 ANGL= 51.1236386 |
| BOND= 1.5081812 CDIH= 470.2881576 HBDA= 2.0200288 |
| IMPR= 298.4132238 VDW= 0.0000000 eefxpot= -1829.3308146 |
| hbond= 1.4369929 noe= 1083.7322145 tDB= 2620.7425288 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step= 68 ---- time= 0.40315 ---- delta_t= 0.0059615 --*
| E(kin)+E(poten)= 2923.979 E(kin)= 224.615 temperature= 327.152 |
| E(poten)= 2699.3646048 grad= 22.3992678 ANGL= 47.3177805 |
| BOND= 1.8178402 CDIH= 472.9965210 HBDA= 1.3572397 |
| IMPR= 295.6758658 VDW= 0.0000000 eefxpot= -1843.0811861 |
| hbond= 1.2130774 noe= 1099.0383246 tDB= 2623.0291417 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 312.50
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step= 0 ---- time= 0 ---- delta_t= 0.0059615 --*
| E(kin)+E(poten)= 2988.016 E(kin)= 224.615 temperature= 327.152 |
| E(poten)= 2763.4018554 grad= 22.5306231 ANGL= 47.4740001 |
| BOND= 1.8178402 CDIH= 472.9965210 HBDA= 1.3572397 |
| IMPR= 298.1350139 VDW= 0.0000000 eefxpot= -1858.4101666 |
| hbond= 1.2130774 noe= 1109.7964211 tDB= 2689.0219085 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step= 73 ---- time= 0.40174 ---- delta_t= 0.0057378 --*
| E(kin)+E(poten)= 2966.718 E(kin)= 211.372 temperature= 307.865 |
| E(poten)= 2755.3458325 grad= 22.5958761 ANGL= 51.5161264 |
| BOND= 1.9807004 CDIH= 441.5361668 HBDA= 1.2171329 |
| IMPR= 287.7911560 VDW= 0.0000000 eefxpot= -1871.8029871 |
| hbond= 0.4943286 noe= 1142.3090757 tDB= 2700.3041327 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 300.00
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step= 0 ---- time= 0 ---- delta_t= 0.0057378 --*
| E(kin)+E(poten)= 3032.834 E(kin)= 211.372 temperature= 307.865 |
| E(poten)= 2821.4620940 grad= 22.7331038 ANGL= 51.6862030 |
| BOND= 1.9807004 CDIH= 441.5361668 HBDA= 1.2171329 |
| IMPR= 290.1847256 VDW= 0.0000000 eefxpot= -1887.3708410 |
| hbond= 0.4943286 noe= 1153.4909594 tDB= 2768.2427183 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step= 72 ---- time= 0.40572 ---- delta_t= 0.0059175 --*
| E(kin)+E(poten)= 3030.775 E(kin)= 203.077 temperature= 295.782 |
| E(poten)= 2827.6982131 grad= 23.2330676 ANGL= 55.6252326 |
| BOND= 1.1849681 CDIH= 488.8704301 HBDA= 1.8866748 |
| IMPR= 302.2359621 VDW= 0.0000000 eefxpot= -1902.5534578 |
| hbond= 0.6654726 noe= 1137.9776701 tDB= 2741.8052606 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 287.50
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step= 0 ---- time= 0 ---- delta_t= 0.0059175 --*
| E(kin)+E(poten)= 3097.768 E(kin)= 203.077 temperature= 295.782 |
| E(poten)= 2894.6916746 grad= 23.3631017 ANGL= 55.8088748 |
| BOND= 1.1849681 CDIH= 488.8704301 HBDA= 1.8866748 |
| IMPR= 304.7496788 VDW= 0.0000000 eefxpot= -1918.3771224 |
| hbond= 0.6654726 noe= 1149.1167955 tDB= 2810.7859022 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step= 73 ---- time= 0.4037 ---- delta_t= 0.0059283 --*
| E(kin)+E(poten)= 3058.223 E(kin)= 203.423 temperature= 296.286 |
| E(poten)= 2854.8007359 grad= 22.2820528 ANGL= 44.0033734 |
| BOND= 1.0576294 CDIH= 477.4664474 HBDA= 3.1789803 |
| IMPR= 276.6103529 VDW= 0.0000000 eefxpot= -1920.4382424 |
| hbond= 3.2996043 noe= 1161.7907657 tDB= 2807.8318250 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 275.00
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step= 0 ---- time= 0 ---- delta_t= 0.0059283 --*
| E(kin)+E(poten)= 3126.714 E(kin)= 203.423 temperature= 296.286 |
| E(poten)= 2923.2913549 grad= 22.4137075 ANGL= 44.1486499 |
| BOND= 1.0576294 CDIH= 477.4664474 HBDA= 3.1789803 |
| IMPR= 278.9109560 VDW= 0.0000000 eefxpot= -1936.4107688 |
| hbond= 3.2996043 noe= 1173.1634623 tDB= 2878.4763942 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step= 72 ---- time= 0.40355 ---- delta_t= 0.0060506 --*
| E(kin)+E(poten)= 3092.175 E(kin)= 194.223 temperature= 282.887 |
| E(poten)= 2897.9528167 grad= 22.9749290 ANGL= 44.6366995 |
| BOND= 1.9677816 CDIH= 478.3419043 HBDA= 1.1394594 |
| IMPR= 295.3380530 VDW= 0.0000000 eefxpot= -1949.5160699 |
| hbond= 1.3731303 noe= 1166.4556380 tDB= 2858.2162203 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 262.50
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step= 0 ---- time= 0 ---- delta_t= 0.0060506 --*
| E(kin)+E(poten)= 3161.892 E(kin)= 194.223 temperature= 282.887 |
| E(poten)= 2967.6695835 grad= 23.1098702 ANGL= 44.7840637 |
| BOND= 1.9677816 CDIH= 478.3419043 HBDA= 1.1394594 |
| IMPR= 297.7944060 VDW= 0.0000000 eefxpot= -1965.7303692 |
| hbond= 1.3731303 noe= 1177.8738626 tDB= 2930.1253448 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step= 71 ---- time= 0.40573 ---- delta_t= 0.0055112 --*
| E(kin)+E(poten)= 3151.858 E(kin)= 187.211 temperature= 272.674 |
| E(poten)= 2964.6472848 grad= 22.9107256 ANGL= 42.3166630 |
| BOND= 1.9953524 CDIH= 488.7344840 HBDA= 3.0841443 |
| IMPR= 292.1977590 VDW= 0.0000000 eefxpot= -1963.1761561 |
| hbond= 0.9742578 noe= 1169.0426667 tDB= 2929.4781135 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 250.00
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step= 0 ---- time= 0 ---- delta_t= 0.0055112 --*
| E(kin)+E(poten)= 3223.248 E(kin)= 187.211 temperature= 272.674 |
| E(poten)= 3036.0365764 grad= 23.0457422 ANGL= 42.4563676 |
| BOND= 1.9953524 CDIH= 488.7344840 HBDA= 3.0841443 |
| IMPR= 294.6279891 VDW= 0.0000000 eefxpot= -1979.5040357 |
| hbond= 0.9742578 noe= 1180.4859450 tDB= 3003.1820718 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step= 75 ---- time= 0.40257 ---- delta_t= 0.0056733 --*
| E(kin)+E(poten)= 3184.448 E(kin)= 169.458 temperature= 246.816 |
| E(poten)= 3014.9901519 grad= 23.1523749 ANGL= 49.4017141 |
| BOND= 3.1481888 CDIH= 529.4245954 HBDA= 2.2326110 |
| IMPR= 271.5235303 VDW= 0.0000000 eefxpot= -1995.5358310 |
| hbond= 0.7952306 noe= 1165.2516177 tDB= 2988.7484951 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 237.50
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step= 0 ---- time= 0 ---- delta_t= 0.0056733 --*
| E(kin)+E(poten)= 3256.875 E(kin)= 169.458 temperature= 246.816 |
| E(poten)= 3087.4173564 grad= 23.2824109 ANGL= 49.5648125 |
| BOND= 3.1481888 CDIH= 529.4245954 HBDA= 2.2326110 |
| IMPR= 273.7818110 VDW= 0.0000000 eefxpot= -2012.1328459 |
| hbond= 0.7952306 noe= 1176.6583050 tDB= 3063.9446480 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step= 72 ---- time= 0.40564 ---- delta_t= 0.0058003 --*
| E(kin)+E(poten)= 3241.282 E(kin)= 162.201 temperature= 236.246 |
| E(poten)= 3079.0811680 grad= 23.5208626 ANGL= 44.3370689 |
| BOND= 1.9691340 CDIH= 499.6882880 HBDA= 3.0378934 |
| IMPR= 300.6659778 VDW= 0.0000000 eefxpot= -1991.7974584 |
| hbond= 1.7907032 noe= 1177.6646817 tDB= 3041.7248793 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 225.00
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step= 0 ---- time= 0 ---- delta_t= 0.0058003 --*
| E(kin)+E(poten)= 3315.418 E(kin)= 162.201 temperature= 236.246 |
| E(poten)= 3153.2178425 grad= 23.6631335 ANGL= 44.4834479 |
| BOND= 1.9691340 CDIH= 499.6882880 HBDA= 3.0378934 |
| IMPR= 303.1666408 VDW= 0.0000000 eefxpot= -2008.3633978 |
| hbond= 1.7907032 noe= 1189.1923061 tDB= 3118.2528268 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step= 73 ---- time= 0.40446 ---- delta_t= 0.0060844 --*
| E(kin)+E(poten)= 3302.902 E(kin)= 153.469 temperature= 223.528 |
| E(poten)= 3149.4334709 grad= 23.5873558 ANGL= 47.4706497 |
| BOND= 2.0315211 CDIH= 529.3928397 HBDA= 2.4308331 |
| IMPR= 295.4238432 VDW= 0.0000000 eefxpot= -2022.6543397 |
| hbond= 1.0789791 noe= 1177.8294415 tDB= 3116.4297032 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 212.50
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step= 0 ---- time= 0 ---- delta_t= 0.0060844 --*
| E(kin)+E(poten)= 3378.629 E(kin)= 153.469 temperature= 223.528 |
| E(poten)= 3225.1601459 grad= 23.7248330 ANGL= 47.6273689 |
| BOND= 2.0315211 CDIH= 529.3928397 HBDA= 2.4308331 |
| IMPR= 297.8809109 VDW= 0.0000000 eefxpot= -2039.4769451 |
| hbond= 1.0789791 noe= 1189.3593310 tDB= 3194.8353071 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step= 73 ---- time= 0.40314 ---- delta_t= 0.0054492 --*
| E(kin)+E(poten)= 3361.125 E(kin)= 150.593 temperature= 219.339 |
| E(poten)= 3210.5322112 grad= 23.4751618 ANGL= 42.3714582 |
| BOND= 1.2972368 CDIH= 549.7773478 HBDA= 2.0540513 |
| IMPR= 277.6147155 VDW= 0.0000000 eefxpot= -2018.9600395 |
| hbond= 0.8089488 noe= 1159.4348436 tDB= 3196.1336487 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 200.00
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step= 0 ---- time= 0 ---- delta_t= 0.0054492 --*
| E(kin)+E(poten)= 3438.545 E(kin)= 150.593 temperature= 219.339 |
| E(poten)= 3287.9527258 grad= 23.6105563 ANGL= 42.5113457 |
| BOND= 1.2972368 CDIH= 549.7773478 HBDA= 2.0540513 |
| IMPR= 279.9236352 VDW= 0.0000000 eefxpot= -2035.7517169 |
| hbond= 0.8089488 noe= 1170.7842236 tDB= 3276.5476536 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step= 75 ---- time= 0.40305 ---- delta_t= 0.0062192 --*
| E(kin)+E(poten)= 3409.541 E(kin)= 134.499 temperature= 195.899 |
| E(poten)= 3275.0422158 grad= 23.7585099 ANGL= 46.5593510 |
| BOND= 1.3970720 CDIH= 526.8985918 HBDA= 2.4381212 |
| IMPR= 290.1813741 VDW= 0.0000000 eefxpot= -2033.8245480 |
| hbond= 1.7201102 noe= 1178.4264829 tDB= 3261.2456606 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 187.50
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step= 0 ---- time= 0 ---- delta_t= 0.0062192 --*
| E(kin)+E(poten)= 3488.778 E(kin)= 134.499 temperature= 195.899 |
| E(poten)= 3354.2785990 grad= 23.8994204 ANGL= 46.7130659 |
| BOND= 1.3970720 CDIH= 526.8985918 HBDA= 2.4381212 |
| IMPR= 292.5948463 VDW= 0.0000000 eefxpot= -2050.7401029 |
| hbond= 1.7201102 noe= 1189.9615961 tDB= 3343.2952983 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step= 71 ---- time= 0.40478 ---- delta_t= 0.0057652 --*
| E(kin)+E(poten)= 3462.746 E(kin)= 126.341 temperature= 184.017 |
| E(poten)= 3336.4052201 grad= 23.7124688 ANGL= 49.1749350 |
| BOND= 1.3144489 CDIH= 531.0047934 HBDA= 2.4557155 |
| IMPR= 293.9970475 VDW= 0.0000000 eefxpot= -2087.4567986 |
| hbond= 1.5703851 noe= 1206.5044404 tDB= 3337.8402530 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 175.00
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step= 0 ---- time= 0 ---- delta_t= 0.0057652 --*
| E(kin)+E(poten)= 3543.782 E(kin)= 126.341 temperature= 184.017 |
| E(poten)= 3417.4406479 grad= 23.8519621 ANGL= 49.3372848 |
| BOND= 1.3144489 CDIH= 531.0047934 HBDA= 2.4557155 |
| IMPR= 296.4422548 VDW= 0.0000000 eefxpot= -2104.8184175 |
| hbond= 1.5703851 noe= 1218.3149432 tDB= 3421.8192397 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step= 73 ---- time= 0.40272 ---- delta_t= 0.0055043 --*
| E(kin)+E(poten)= 3540.317 E(kin)= 122.332 temperature= 178.177 |
| E(poten)= 3417.9848611 grad= 23.5575415 ANGL= 44.9174323 |
| BOND= 2.2937563 CDIH= 517.6848915 HBDA= 1.4402144 |
| IMPR= 300.5175854 VDW= 0.0000000 eefxpot= -2098.9237955 |
| hbond= 1.9258334 noe= 1221.5636676 tDB= 3426.5652756 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 162.50
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step= 0 ---- time= 0 ---- delta_t= 0.0055043 --*
| E(kin)+E(poten)= 3623.675 E(kin)= 122.332 temperature= 178.177 |
| E(poten)= 3501.3429872 grad= 23.6972633 ANGL= 45.0657240 |
| BOND= 2.2937563 CDIH= 517.6848915 HBDA= 1.4402144 |
| IMPR= 303.0170205 VDW= 0.0000000 eefxpot= -2116.3807565 |
| hbond= 1.9258334 noe= 1233.5209992 tDB= 3512.7753043 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step= 76 ---- time= 0.40537 ---- delta_t= 0.0058815 --*
| E(kin)+E(poten)= 3596.187 E(kin)= 112.329 temperature= 163.609 |
| E(poten)= 3483.8579293 grad= 23.8165756 ANGL= 46.6557052 |
| BOND= 1.9361491 CDIH= 512.8433041 HBDA= 1.4368066 |
| IMPR= 296.8752158 VDW= 0.0000000 eefxpot= -2109.7353610 |
| hbond= 0.8187963 noe= 1233.8984317 tDB= 3499.1288815 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 150.00
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step= 0 ---- time= 0 ---- delta_t= 0.0058815 --*
| E(kin)+E(poten)= 3681.377 E(kin)= 112.329 temperature= 163.609 |
| E(poten)= 3569.0472866 grad= 23.9606473 ANGL= 46.8097368 |
| BOND= 1.9361491 CDIH= 512.8433041 HBDA= 1.4368066 |
| IMPR= 299.3443473 VDW= 0.0000000 eefxpot= -2127.2821748 |
| hbond= 0.8187963 noe= 1245.9770816 tDB= 3587.1632395 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step= 71 ---- time= 0.40036 ---- delta_t= 0.0057046 --*
| E(kin)+E(poten)= 3661.364 E(kin)= 102.978 temperature= 149.988 |
| E(poten)= 3558.3862574 grad= 24.3316923 ANGL= 45.6915375 |
| BOND= 3.3854986 CDIH= 532.0515354 HBDA= 1.8650312 |
| IMPR= 313.0146409 VDW= 0.0000000 eefxpot= -2130.3026987 |
| hbond= 0.8805424 noe= 1212.3227017 tDB= 3579.4774683 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 137.50
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step= 0 ---- time= 0 ---- delta_t= 0.0057046 --*
| E(kin)+E(poten)= 3748.325 E(kin)= 102.978 temperature= 149.988 |
| E(poten)= 3645.3472898 grad= 24.4781981 ANGL= 45.8423855 |
| BOND= 3.3854986 CDIH= 532.0515354 HBDA= 1.8650312 |
| IMPR= 315.6179882 VDW= 0.0000000 eefxpot= -2148.0204571 |
| hbond= 0.8805424 noe= 1224.1895836 tDB= 3669.5351820 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step= 76 ---- time= 0.40432 ---- delta_t= 0.0052107 --*
| E(kin)+E(poten)= 3738.259 E(kin)= 97.948 temperature= 142.662 |
| E(poten)= 3640.3110312 grad= 24.4382384 ANGL= 42.0250852 |
| BOND= 1.8427762 CDIH= 552.5172818 HBDA= 1.5693047 |
| IMPR= 305.1415048 VDW= 0.0000000 eefxpot= -2147.6829137 |
| hbond= 0.9090502 noe= 1210.3223092 tDB= 3673.6666328 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 125.00
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step= 0 ---- time= 0 ---- delta_t= 0.0052107 --*
| E(kin)+E(poten)= 3827.348 E(kin)= 97.948 temperature= 142.662 |
| E(poten)= 3729.3993323 grad= 24.5844562 ANGL= 42.1638266 |
| BOND= 1.8427762 CDIH= 552.5172818 HBDA= 1.5693047 |
| IMPR= 307.6794124 VDW= 0.0000000 eefxpot= -2165.5455146 |
| hbond= 0.9090502 noe= 1222.1701532 tDB= 3766.0930418 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step= 76 ---- time= 0.40583 ---- delta_t= 0.0056733 --*
| E(kin)+E(poten)= 3809.104 E(kin)= 84.461 temperature= 123.017 |
| E(poten)= 3724.6430892 grad= 24.2424052 ANGL= 44.4748262 |
| BOND= 1.0122999 CDIH= 547.5908843 HBDA= 3.1895312 |
| IMPR= 286.1229029 VDW= 0.0000000 eefxpot= -2149.3401581 |
| hbond= 1.4257978 noe= 1247.0292850 tDB= 3743.1377200 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 112.50
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step= 0 ---- time= 0 ---- delta_t= 0.0056733 --*
| E(kin)+E(poten)= 3900.137 E(kin)= 84.461 temperature= 123.017 |
| E(poten)= 3815.6763807 grad= 24.3880006 ANGL= 44.6216606 |
| BOND= 1.0122999 CDIH= 547.5908843 HBDA= 3.1895312 |
| IMPR= 288.5025976 VDW= 0.0000000 eefxpot= -2167.2162994 |
| hbond= 1.4257978 noe= 1259.2362991 tDB= 3837.3136096 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step= 75 ---- time= 0.40032 ---- delta_t= 0.0057862 --*
| E(kin)+E(poten)= 3880.423 E(kin)= 75.646 temperature= 110.179 |
| E(poten)= 3804.7765134 grad= 24.3717202 ANGL= 45.1774731 |
| BOND= 1.4246923 CDIH= 561.6586496 HBDA= 2.2591444 |
| IMPR= 296.4229829 VDW= 0.0000000 eefxpot= -2189.6325563 |
| hbond= 1.8217704 noe= 1246.3255896 tDB= 3839.3187671 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 100.00
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step= 0 ---- time= 0 ---- delta_t= 0.0057862 --*
| E(kin)+E(poten)= 3973.620 E(kin)= 75.646 temperature= 110.179 |
| E(poten)= 3897.9733404 grad= 24.5162664 ANGL= 45.3266220 |
| BOND= 1.4246923 CDIH= 561.6586496 HBDA= 2.2591444 |
| IMPR= 298.8883632 VDW= 0.0000000 eefxpot= -2207.8439544 |
| hbond= 1.8217704 noe= 1258.5253084 tDB= 3935.9127443 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step= 75 ---- time= 0.40066 ---- delta_t= 0.0056186 --*
| E(kin)+E(poten)= 3950.372 E(kin)= 69.506 temperature= 101.235 |
| E(poten)= 3880.8661346 grad= 24.6900967 ANGL= 44.4794048 |
| BOND= 1.4276557 CDIH= 575.5426940 HBDA= 3.0468380 |
| IMPR= 300.0950405 VDW= 0.0000000 eefxpot= -2237.7895450 |
| hbond= 1.6665239 noe= 1257.0836037 tDB= 3935.3139190 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 87.50
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step= 0 ---- time= 0 ---- delta_t= 0.0056186 --*
| E(kin)+E(poten)= 4045.718 E(kin)= 69.506 temperature= 101.235 |
| E(poten)= 3976.2122917 grad= 24.8386812 ANGL= 44.6262513 |
| BOND= 1.4276557 CDIH= 575.5426940 HBDA= 3.0468380 |
| IMPR= 302.5909372 VDW= 0.0000000 eefxpot= -2256.4012872 |
| hbond= 1.6665239 noe= 1269.3892943 tDB= 4034.3233846 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step= 74 ---- time= 0.40239 ---- delta_t= 0.0055767 --*
| E(kin)+E(poten)= 4026.003 E(kin)= 60.734 temperature= 88.459 |
| E(poten)= 3965.2689333 grad= 24.7832683 ANGL= 43.4621366 |
| BOND= 1.9634833 CDIH= 569.0658706 HBDA= 2.1957546 |
| IMPR= 308.2708830 VDW= 0.0000000 eefxpot= -2242.0763169 |
| hbond= 1.2817938 noe= 1268.3104754 tDB= 4012.7948529 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 75.00
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step= 0 ---- time= 0 ---- delta_t= 0.0055767 --*
| E(kin)+E(poten)= 4123.437 E(kin)= 60.734 temperature= 88.459 |
| E(poten)= 4062.7035092 grad= 24.9321023 ANGL= 43.6056252 |
| BOND= 1.9634833 CDIH= 569.0658706 HBDA= 2.1957546 |
| IMPR= 310.8348043 VDW= 0.0000000 eefxpot= -2260.7239011 |
| hbond= 1.2817938 noe= 1280.7255530 tDB= 4113.7545254 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step= 76 ---- time= 0.4028 ---- delta_t= 0.0054573 --*
| E(kin)+E(poten)= 4102.558 E(kin)= 53.574 temperature= 78.032 |
| E(poten)= 4048.9838881 grad= 24.8782595 ANGL= 43.1340627 |
| BOND= 2.0058444 CDIH= 579.4922130 HBDA= 2.0421230 |
| IMPR= 296.0617301 VDW= 0.0000000 eefxpot= -2248.7047181 |
| hbond= 0.9474970 noe= 1261.1746435 tDB= 4112.8304924 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 62.50
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step= 0 ---- time= 0 ---- delta_t= 0.0054573 --*
| E(kin)+E(poten)= 4202.282 E(kin)= 53.574 temperature= 78.032 |
| E(poten)= 4148.7077315 grad= 25.0285979 ANGL= 43.2764672 |
| BOND= 2.0058444 CDIH= 579.4922130 HBDA= 2.0421230 |
| IMPR= 298.5240858 VDW= 0.0000000 eefxpot= -2267.4072733 |
| hbond= 0.9474970 noe= 1273.5199629 tDB= 4216.3068115 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step= 74 ---- time= 0.40318 ---- delta_t= 0.0054609 --*
| E(kin)+E(poten)= 4182.122 E(kin)= 44.011 temperature= 64.102 |
| E(poten)= 4138.1106536 grad= 24.9073135 ANGL= 43.6039623 |
| BOND= 1.6382148 CDIH= 557.5684953 HBDA= 1.8607944 |
| IMPR= 297.7182623 VDW= 0.0000000 eefxpot= -2249.5525253 |
| hbond= 1.2332718 noe= 1283.0628244 tDB= 4200.9773537 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 50.00
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step= 0 ---- time= 0 ---- delta_t= 0.0054609 --*
| E(kin)+E(poten)= 4284.285 E(kin)= 44.011 temperature= 64.102 |
| E(poten)= 4240.2743465 grad= 25.0612310 ANGL= 43.7479200 |
| BOND= 1.6382148 CDIH= 557.5684953 HBDA= 1.8607944 |
| IMPR= 300.1944202 VDW= 0.0000000 eefxpot= -2268.2623189 |
| hbond= 1.2332718 noe= 1295.6226336 tDB= 4306.6709153 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step= 77 ---- time= 0.40115 ---- delta_t= 0.0057309 --*
| E(kin)+E(poten)= 4264.997 E(kin)= 34.350 temperature= 50.031 |
| E(poten)= 4230.6472139 grad= 25.0786576 ANGL= 44.2292847 |
| BOND= 1.3931433 CDIH= 578.0209700 HBDA= 1.9431214 |
| IMPR= 298.0698349 VDW= 0.0000000 eefxpot= -2296.1544759 |
| hbond= 1.0618937 noe= 1301.3002769 tDB= 4300.7831650 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 37.50
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step= 0 ---- time= 0 ---- delta_t= 0.0057309 --*
| E(kin)+E(poten)= 4369.467 E(kin)= 34.350 temperature= 50.031 |
| E(poten)= 4335.1174062 grad= 25.2309785 ANGL= 44.3753028 |
| BOND= 1.3931433 CDIH= 578.0209700 HBDA= 1.9431214 |
| IMPR= 300.5488936 VDW= 0.0000000 eefxpot= -2315.2516841 |
| hbond= 1.0618937 noe= 1314.0380848 tDB= 4408.9876808 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step= 74 ---- time= 0.40022 ---- delta_t= 0.0058373 --*
| E(kin)+E(poten)= 4351.744 E(kin)= 25.848 temperature= 37.647 |
| E(poten)= 4325.8963210 grad= 25.2072043 ANGL= 43.7804504 |
| BOND= 1.5980717 CDIH= 577.4714376 HBDA= 2.5242674 |
| IMPR= 298.4638836 VDW= 0.0000000 eefxpot= -2320.4073685 |
| hbond= 1.1945342 noe= 1312.9925132 tDB= 4408.2785314 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 25.00
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step= 0 ---- time= 0 ---- delta_t= 0.0058373 --*
| E(kin)+E(poten)= 4458.834 E(kin)= 25.848 temperature= 37.647 |
| E(poten)= 4432.9868140 grad= 25.3615249 ANGL= 43.9249900 |
| BOND= 1.5980717 CDIH= 577.4714376 HBDA= 2.5242674 |
| IMPR= 300.9462386 VDW= 0.0000000 eefxpot= -2339.7064370 |
| hbond= 1.1945342 noe= 1325.8452571 tDB= 4519.1884544 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step= 76 ---- time= 0.40102 ---- delta_t= 0.0057149 --*
| E(kin)+E(poten)= 4441.748 E(kin)= 16.772 temperature= 24.429 |
| E(poten)= 4424.9758793 grad= 25.3925958 ANGL= 43.4939371 |
| BOND= 1.8160519 CDIH= 583.4089788 HBDA= 2.3505868 |
| IMPR= 304.9828194 VDW= 0.0000000 eefxpot= -2340.7257512 |
| hbond= 1.2194880 noe= 1314.8713994 tDB= 4513.5583692 |
*------------------------------------------------------------------------------*
ponderosax.py(297): protocol.initMinimize(dyn,printInterval=400)
ponderosax.py(298): dyn.run()
*-- POWELL ------ step= 0 --- stepsize= 0.00571 --- energy evals= 2 -*
| E(poten)= 4424.9758793 grad= 25.3925958 ANGL= 43.4939371 |
| BOND= 1.8160519 CDIH= 583.4089788 HBDA= 2.3505868 |
| IMPR= 304.9828194 VDW= 0.0000000 eefxpot= -2340.7257512 |
| hbond= 1.2194880 noe= 1314.8713994 tDB= 4513.5583692 |
*------------------------------------------------------------------------------*
*-- POWELL ------ step= 400 --- stepsize= 0.00571 --- energy evals= 804 -*
| E(poten)= 4412.0603143 grad= 25.2652891 ANGL= 42.7244024 |
| BOND= 1.5915690 CDIH= 585.2686651 HBDA= 2.6112816 |
| IMPR= 298.1439356 VDW= 0.0000000 eefxpot= -2338.7507102 |
| hbond= 1.3081530 noe= 1310.6080457 tDB= 4508.5549722 |
*------------------------------------------------------------------------------*
*-- POWELL ------ step= 500 --- stepsize= 0.00571 --- energy evals= 200 -*
| E(poten)= 4410.8791140 grad= 25.2428298 ANGL= 42.5554332 |
| BOND= 1.4984867 CDIH= 586.6511278 HBDA= 2.4092723 |
| IMPR= 297.2159430 VDW= 0.0000000 eefxpot= -2339.5818470 |
| hbond= 1.2181314 noe= 1311.4600762 tDB= 4507.4524905 |
*------------------------------------------------------------------------------*
ponderosax.py(301): protocol.initMinimize(minc,potList=potList,dEPred=10)
ponderosax.py(302): minc.run()
*-- POWELL ------ step= 0 --- stepsize= 0.01000 --- energy evals= 2 -*
| E(poten)= 4410.8791140 grad= 25.2428298 ANGL= 42.5554332 |
| BOND= 1.4984867 CDIH= 586.6511278 HBDA= 2.4092723 |
| IMPR= 297.2159430 VDW= 0.0000000 eefxpot= -2339.5818470 |
| hbond= 1.2181314 noe= 1311.4600762 tDB= 4507.4524905 |
*------------------------------------------------------------------------------*
*-- POWELL ------ step= 10 --- stepsize= 0.01000 --- energy evals= 21 -*
| E(poten)= 3829.3595970 grad= 6.1468593 ANGL= 249.1714678 |
| BOND= 66.3807220 CDIH= 376.7732754 HBDA= 1.4561861 |
| IMPR= 129.3624600 VDW= 0.0000000 eefxpot= -2660.3408016 |
| hbond= 0.4183605 noe= 1185.3882070 tDB= 4480.7497198 |
*------------------------------------------------------------------------------*
*-- POWELL ------ step= 20 --- stepsize= 0.01000 --- energy evals= 20 -*
| E(poten)= 3693.5164319 grad= 5.5380009 ANGL= 272.7088602 |
| BOND= 64.3938953 CDIH= 339.8031672 HBDA= 1.4614767 |
| IMPR= 116.0581213 VDW= 0.0000000 eefxpot= -2719.8946042 |
| hbond= 0.3976513 noe= 1141.0126067 tDB= 4477.5752574 |
*------------------------------------------------------------------------------*
*-- POWELL ------ step= 30 --- stepsize= 0.01000 --- energy evals= 20 -*
| E(poten)= 3615.9609089 grad= 3.2358540 ANGL= 310.2688903 |
| BOND= 73.1366621 CDIH= 314.1497830 HBDA= 1.2023268 |
| IMPR= 115.0597673 VDW= 0.0000000 eefxpot= -2758.4891369 |
| hbond= 0.3890208 noe= 1085.7229995 tDB= 4474.5205961 |
*------------------------------------------------------------------------------*
*-- POWELL ------ step= 40 --- stepsize= 0.01000 --- energy evals= 20 -*
| E(poten)= 3565.8307730 grad= 2.8499970 ANGL= 334.6986530 |
| BOND= 71.9598533 CDIH= 300.8179332 HBDA= 1.1901411 |
| IMPR= 113.9571988 VDW= 0.0000000 eefxpot= -2771.6685135 |
| hbond= 0.4780064 noe= 1047.6659974 tDB= 4466.7315032 |
*------------------------------------------------------------------------------*
*-- POWELL ------ step= 50 --- stepsize= 0.01000 --- energy evals= 20 -*
| E(poten)= 3535.0069090 grad= 2.4223950 ANGL= 348.5485560 |
| BOND= 72.8636407 CDIH= 290.5138774 HBDA= 1.3744676 |
| IMPR= 111.0172015 VDW= 0.0000000 eefxpot= -2775.6493463 |
| hbond= 0.5193825 noe= 1026.4480296 tDB= 4459.3711000 |
*------------------------------------------------------------------------------*
*-- POWELL ------ step= 60 --- stepsize= 0.01000 --- energy evals= 20 -*
| E(poten)= 3508.9408586 grad= 2.5897932 ANGL= 359.2354731 |
| BOND= 77.9270358 CDIH= 276.9876348 HBDA= 1.4140310 |
| IMPR= 112.0338577 VDW= 0.0000000 eefxpot= -2776.1809439 |
| hbond= 0.5432277 noe= 1006.6933653 tDB= 4450.2871772 |
*------------------------------------------------------------------------------*
*-- POWELL ------ step= 70 --- stepsize= 0.01000 --- energy evals= 20 -*
| E(poten)= 3488.6788507 grad= 1.8830784 ANGL= 372.5180898 |
| BOND= 77.7066695 CDIH= 268.8308689 HBDA= 1.4304041 |
| IMPR= 111.6758914 VDW= 0.0000000 eefxpot= -2779.2666836 |
| hbond= 0.6077933 noe= 991.8518311 tDB= 4443.3239863 |
*------------------------------------------------------------------------------*
*-- POWELL ------ step= 80 --- stepsize= 0.01000 --- energy evals= 20 -*
| E(poten)= 3468.9640467 grad= 1.9380373 ANGL= 385.6077540 |
| BOND= 77.9696079 CDIH= 262.2910662 HBDA= 1.5055500 |
| IMPR= 112.6693199 VDW= 0.0000000 eefxpot= -2793.4429803 |
| hbond= 0.6505457 noe= 985.1361424 tDB= 4436.5770409 |
*------------------------------------------------------------------------------*
*-- POWELL ------ step= 90 --- stepsize= 0.01000 --- energy evals= 20 -*
| E(poten)= 3455.5526317 grad= 1.7964210 ANGL= 397.0797273 |
| BOND= 80.2193154 CDIH= 258.5012861 HBDA= 1.4822702 |
| IMPR= 112.4943801 VDW= 0.0000000 eefxpot= -2806.2093610 |
| hbond= 0.6448112 noe= 979.5300532 tDB= 4431.8101492 |
*------------------------------------------------------------------------------*
*-- POWELL ------ step= 100 --- stepsize= 0.01000 --- energy evals= 20 -*
| E(poten)= 3445.0845834 grad= 1.4235540 ANGL= 408.6291896 |
| BOND= 78.9369549 CDIH= 256.9217252 HBDA= 1.5259190 |
| IMPR= 113.8808551 VDW= 0.0000000 eefxpot= -2812.9200974 |
| hbond= 0.6442581 noe= 968.7382165 tDB= 4428.7275625 |
*------------------------------------------------------------------------------*
*-- POWELL ------ step= 110 --- stepsize= 0.01000 --- energy evals= 20 -*
| E(poten)= 3436.3780332 grad= 1.4759417 ANGL= 413.6722046 |
| BOND= 80.9560806 CDIH= 253.8317084 HBDA= 1.5972915 |
| IMPR= 116.0941723 VDW= 0.0000000 eefxpot= -2815.0400071 |
| hbond= 0.6602541 noe= 957.2283993 tDB= 4427.3779296 |
*------------------------------------------------------------------------------*
*-- POWELL ------ step= 120 --- stepsize= 0.01000 --- energy evals= 20 -*
| E(poten)= 3429.0572332 grad= 1.2093335 ANGL= 422.3720272 |
| BOND= 80.8773421 CDIH= 246.5987117 HBDA= 1.7523973 |
| IMPR= 115.7719183 VDW= 0.0000000 eefxpot= -2813.1727542 |
| hbond= 0.6659434 noe= 948.0863508 tDB= 4426.1052966 |
*------------------------------------------------------------------------------*
*-- POWELL ------ step= 130 --- stepsize= 0.01000 --- energy evals= 20 -*
| E(poten)= 3422.6504981 grad= 1.3097670 ANGL= 425.1688584 |
| BOND= 82.0617258 CDIH= 241.4896338 HBDA= 1.9501382 |
| IMPR= 116.2032937 VDW= 0.0000000 eefxpot= -2813.2311203 |
| hbond= 0.6720941 noe= 943.8312858 tDB= 4424.5045886 |
*------------------------------------------------------------------------------*
*-- POWELL ------ step= 140 --- stepsize= 0.01000 --- energy evals= 20 -*
| E(poten)= 3416.5069711 grad= 1.2662752 ANGL= 429.6812727 |
| BOND= 82.9403822 CDIH= 238.1108254 HBDA= 1.8814187 |
| IMPR= 116.8368847 VDW= 0.0000000 eefxpot= -2816.4122091 |
| hbond= 0.6538981 noe= 939.5639514 tDB= 4423.2505469 |
*------------------------------------------------------------------------------*
*-- POWELL ------ step= 150 --- stepsize= 0.01000 --- energy evals= 20 -*
| E(poten)= 3410.6789737 grad= 1.1499226 ANGL= 435.3163734 |
| BOND= 82.1922577 CDIH= 237.6324373 HBDA= 1.8307103 |
| IMPR= 117.6649578 VDW= 0.0000000 eefxpot= -2824.3444676 |
| hbond= 0.6408025 noe= 937.1806429 tDB= 4422.5652595 |
*------------------------------------------------------------------------------*
*-- POWELL ------ step= 160 --- stepsize= 0.01000 --- energy evals= 20 -*
| E(poten)= 3406.1853541 grad= 1.0559213 ANGL= 437.0323517 |
| BOND= 83.3220540 CDIH= 235.2400633 HBDA= 1.8226378 |
| IMPR= 120.5346031 VDW= 0.0000000 eefxpot= -2828.1131567 |
| hbond= 0.6281220 noe= 932.5844944 tDB= 4423.1341846 |
*------------------------------------------------------------------------------*
*-- POWELL ------ step= 170 --- stepsize= 0.01000 --- energy evals= 20 -*
| E(poten)= 3402.1101745 grad= 1.0777896 ANGL= 441.1121613 |
| BOND= 83.9570061 CDIH= 231.3043327 HBDA= 1.8788005 |
| IMPR= 123.3960176 VDW= 0.0000000 eefxpot= -2831.0682305 |
| hbond= 0.6196818 noe= 926.1345052 tDB= 4424.7758997 |
*------------------------------------------------------------------------------*
*-- POWELL ------ step= 180 --- stepsize= 0.01000 --- energy evals= 20 -*
| E(poten)= 3397.9408870 grad= 0.9751970 ANGL= 445.4634528 |
| BOND= 86.0788307 CDIH= 227.8101301 HBDA= 1.9620465 |
| IMPR= 123.9426484 VDW= 0.0000000 eefxpot= -2835.0056965 |
| hbond= 0.6277470 noe= 921.5267145 tDB= 4425.5350136 |
*------------------------------------------------------------------------------*
*-- POWELL ------ step= 190 --- stepsize= 0.01000 --- energy evals= 20 -*
| E(poten)= 3393.9986213 grad= 1.1109387 ANGL= 447.6861702 |
| BOND= 84.9021105 CDIH= 226.8970366 HBDA= 1.8908345 |
| IMPR= 123.4631845 VDW= 0.0000000 eefxpot= -2837.0115422 |
| hbond= 0.6328780 noe= 918.7548789 tDB= 4426.7830704 |
*------------------------------------------------------------------------------*
*-- POWELL ------ step= 200 --- stepsize= 0.01000 --- energy evals= 20 -*
| E(poten)= 3390.0828845 grad= 0.9326621 ANGL= 447.3026970 |
| BOND= 84.7448822 CDIH= 226.3082394 HBDA= 1.7714209 |
| IMPR= 123.8309946 VDW= 0.0000000 eefxpot= -2839.1249016 |
| hbond= 0.6297336 noe= 917.0164101 tDB= 4427.6034083 |
*------------------------------------------------------------------------------*
*-- POWELL ------ step= 210 --- stepsize= 0.01000 --- energy evals= 20 -*
| E(poten)= 3386.2078804 grad= 0.9437740 ANGL= 446.2986949 |
| BOND= 82.2639330 CDIH= 224.4931009 HBDA= 1.8889057 |
| IMPR= 124.1929621 VDW= 0.0000000 eefxpot= -2836.6490990 |
| hbond= 0.6722808 noe= 916.1562888 tDB= 4426.8908133 |
*------------------------------------------------------------------------------*
*-- POWELL ------ step= 220 --- stepsize= 0.01000 --- energy evals= 20 -*
| E(poten)= 3381.5826270 grad= 1.0567307 ANGL= 447.6118609 |
| BOND= 82.2194272 CDIH= 222.8296536 HBDA= 1.9150965 |
| IMPR= 125.2546328 VDW= 0.0000000 eefxpot= -2835.8543141 |
| hbond= 0.6681876 noe= 913.1778526 tDB= 4423.7602300 |
*------------------------------------------------------------------------------*
*-- POWELL ------ step= 230 --- stepsize= 0.01000 --- energy evals= 20 -*
| E(poten)= 3376.7906365 grad= 1.1088427 ANGL= 447.4793393 |
| BOND= 81.7004646 CDIH= 221.0768423 HBDA= 1.7567288 |
| IMPR= 123.6307591 VDW= 0.0000000 eefxpot= -2833.1699215 |
| hbond= 0.6274383 noe= 913.2573202 tDB= 4420.4316654 |
*------------------------------------------------------------------------------*
*-- POWELL ------ step= 240 --- stepsize= 0.01000 --- energy evals= 20 -*
| E(poten)= 3373.0988652 grad= 0.7768452 ANGL= 447.1278407 |
| BOND= 80.1505334 CDIH= 219.2452461 HBDA= 1.6662351 |
| IMPR= 123.2526380 VDW= 0.0000000 eefxpot= -2831.7238006 |
| hbond= 0.6247609 noe= 914.8499362 tDB= 4417.9054754 |
*------------------------------------------------------------------------------*
*-- POWELL ------ step= 250 --- stepsize= 0.01000 --- energy evals= 20 -*
| E(poten)= 3369.5385767 grad= 0.9970825 ANGL= 446.8950120 |
| BOND= 81.7410353 CDIH= 218.9765149 HBDA= 1.7493112 |
| IMPR= 123.9899762 VDW= 0.0000000 eefxpot= -2831.0285244 |
| hbond= 0.6459881 noe= 909.9167625 tDB= 4416.6525009 |
*------------------------------------------------------------------------------*
*-- POWELL ------ step= 260 --- stepsize= 0.01000 --- energy evals= 20 -*
| E(poten)= 3365.7728914 grad= 0.9466356 ANGL= 446.7392549 |
| BOND= 81.6630974 CDIH= 218.8635877 HBDA= 1.8185444 |
| IMPR= 125.2868676 VDW= 0.0000000 eefxpot= -2829.7388703 |
| hbond= 0.6549613 noe= 904.1663121 tDB= 4416.3191362 |
*------------------------------------------------------------------------------*
*-- POWELL ------ step= 270 --- stepsize= 0.01000 --- energy evals= 20 -*
| E(poten)= 3362.6260018 grad= 0.9243353 ANGL= 445.3052517 |
| BOND= 81.3929411 CDIH= 217.4809622 HBDA= 1.7456361 |
| IMPR= 126.6192945 VDW= 0.0000000 eefxpot= -2827.3564939 |
| hbond= 0.6292996 noe= 901.2986345 tDB= 4415.5104760 |
*------------------------------------------------------------------------------*
*-- POWELL ------ step= 280 --- stepsize= 0.01000 --- energy evals= 20 -*
| E(poten)= 3359.4927678 grad= 0.9017316 ANGL= 445.3201002 |
| BOND= 81.7902237 CDIH= 218.5938266 HBDA= 1.6860242 |
| IMPR= 125.4337064 VDW= 0.0000000 eefxpot= -2825.4822945 |
| hbond= 0.6177454 noe= 897.4647170 tDB= 4414.0687188 |
*------------------------------------------------------------------------------*
*-- POWELL ------ step= 290 --- stepsize= 0.01000 --- energy evals= 20 -*
| E(poten)= 3356.8748939 grad= 0.7502799 ANGL= 443.0524440 |
| BOND= 81.9989874 CDIH= 217.4273814 HBDA= 1.7683140 |
| IMPR= 125.7578894 VDW= 0.0000000 eefxpot= -2823.3870923 |
| hbond= 0.6335896 noe= 897.0176220 tDB= 4412.6057585 |
*------------------------------------------------------------------------------*
*-- POWELL ------ step= 300 --- stepsize= 0.01000 --- energy evals= 20 -*
| E(poten)= 3355.4120810 grad= 0.5802304 ANGL= 442.6869656 |
| BOND= 81.5974339 CDIH= 216.0893039 HBDA= 1.8106084 |
| IMPR= 126.6879656 VDW= 0.0000000 eefxpot= -2823.0881481 |
| hbond= 0.6406098 noe= 897.4708233 tDB= 4411.5165185 |
*------------------------------------------------------------------------------*
*-- POWELL ------ step= 310 --- stepsize= 0.01000 --- energy evals= 20 -*
| E(poten)= 3354.0736596 grad= 0.5892858 ANGL= 442.4401665 |
| BOND= 81.1587738 CDIH= 215.6843902 HBDA= 1.7735373 |
| IMPR= 127.3236415 VDW= 0.0000000 eefxpot= -2823.1897148 |
| hbond= 0.6381368 noe= 897.2857915 tDB= 4410.9589369 |
*------------------------------------------------------------------------------*
*-- POWELL ------ step= 320 --- stepsize= 0.01000 --- energy evals= 20 -*
| E(poten)= 3352.4418977 grad= 0.6913920 ANGL= 442.7845651 |
| BOND= 80.5716261 CDIH= 215.7004697 HBDA= 1.7363718 |
| IMPR= 127.1486855 VDW= 0.0000000 eefxpot= -2822.4027442 |
| hbond= 0.6276544 noe= 895.7167337 tDB= 4410.5585357 |
*------------------------------------------------------------------------------*
*-- POWELL ------ step= 330 --- stepsize= 0.01000 --- energy evals= 20 -*
| E(poten)= 3351.0575252 grad= 0.4868947 ANGL= 443.7699084 |
| BOND= 80.6485332 CDIH= 214.9035934 HBDA= 1.7301154 |
| IMPR= 127.7980457 VDW= 0.0000000 eefxpot= -2823.0094821 |
| hbond= 0.6375911 noe= 894.7653332 tDB= 4409.8138869 |
*------------------------------------------------------------------------------*
*-- POWELL ------ step= 340 --- stepsize= 0.01000 --- energy evals= 20 -*
| E(poten)= 3350.0189899 grad= 0.4558241 ANGL= 443.5113766 |
| BOND= 80.3461104 CDIH= 215.7553940 HBDA= 1.7742945 |
| IMPR= 128.2781401 VDW= 0.0000000 eefxpot= -2824.2243315 |
| hbond= 0.6338858 noe= 894.8315266 tDB= 4409.1125933 |
*------------------------------------------------------------------------------*
*-- POWELL ------ step= 350 --- stepsize= 0.01000 --- energy evals= 20 -*
| E(poten)= 3349.2337455 grad= 0.4158634 ANGL= 443.9111966 |
| BOND= 80.6613361 CDIH= 216.5775911 HBDA= 1.8105549 |
| IMPR= 128.4127346 VDW= 0.0000000 eefxpot= -2825.1008315 |
| hbond= 0.6292196 noe= 893.8091115 tDB= 4408.5228326 |
*------------------------------------------------------------------------------*
*-- POWELL ------ step= 360 --- stepsize= 0.01000 --- energy evals= 20 -*
| E(poten)= 3348.5477784 grad= 0.3616489 ANGL= 443.6087956 |
| BOND= 81.1055585 CDIH= 216.8811821 HBDA= 1.7887639 |
| IMPR= 129.1048698 VDW= 0.0000000 eefxpot= -2825.3218180 |
| hbond= 0.6235765 noe= 892.4878663 tDB= 4408.2689837 |
*------------------------------------------------------------------------------*
*-- POWELL ------ step= 370 --- stepsize= 0.01000 --- energy evals= 20 -*
| E(poten)= 3347.9798989 grad= 0.3527916 ANGL= 444.0607538 |
| BOND= 80.7620747 CDIH= 217.1674283 HBDA= 1.7360043 |
| IMPR= 129.2221094 VDW= 0.0000000 eefxpot= -2824.6525593 |
| hbond= 0.6118182 noe= 891.1545498 tDB= 4407.9177198 |
*------------------------------------------------------------------------------*
*-- POWELL ------ step= 380 --- stepsize= 0.01000 --- energy evals= 20 -*
| E(poten)= 3347.4741017 grad= 0.3641857 ANGL= 443.1403940 |
| BOND= 80.7539427 CDIH= 217.7243418 HBDA= 1.7435061 |
| IMPR= 129.5501127 VDW= 0.0000000 eefxpot= -2823.1204901 |
| hbond= 0.6102167 noe= 889.7998375 tDB= 4407.2722403 |
*------------------------------------------------------------------------------*
*-- POWELL ------ step= 390 --- stepsize= 0.01000 --- energy evals= 20 -*
| E(poten)= 3347.0439603 grad= 0.3324256 ANGL= 443.8254733 |
| BOND= 80.9549062 CDIH= 217.6203064 HBDA= 1.7561372 |
| IMPR= 130.1581416 VDW= 0.0000000 eefxpot= -2822.8936587 |
| hbond= 0.6088349 noe= 888.6619998 tDB= 4406.3518197 |
*------------------------------------------------------------------------------*
*-- POWELL ------ step= 400 --- stepsize= 0.01000 --- energy evals= 20 -*
| E(poten)= 3346.3838366 grad= 0.4441371 ANGL= 444.9646250 |
| BOND= 81.3010912 CDIH= 217.6029828 HBDA= 1.7481028 |
| IMPR= 130.8602355 VDW= 0.0000000 eefxpot= -2822.7435177 |
| hbond= 0.6111606 noe= 887.1614030 tDB= 4404.8777535 |
*------------------------------------------------------------------------------*
*-- POWELL ------ step= 410 --- stepsize= 0.01000 --- energy evals= 20 -*
| E(poten)= 3345.5631271 grad= 0.4148415 ANGL= 447.0856696 |
| BOND= 81.7280804 CDIH= 217.3778381 HBDA= 1.7482378 |
| IMPR= 130.5864032 VDW= 0.0000000 eefxpot= -2822.5747074 |
| hbond= 0.6086570 noe= 886.6634566 tDB= 4402.3394917 |
*------------------------------------------------------------------------------*
*-- POWELL ------ step= 420 --- stepsize= 0.01000 --- energy evals= 20 -*
| E(poten)= 3344.8188893 grad= 0.4411432 ANGL= 448.9063988 |
| BOND= 82.2514574 CDIH= 217.4041908 HBDA= 1.7679077 |
| IMPR= 131.0501035 VDW= 0.0000000 eefxpot= -2823.0723062 |
| hbond= 0.6056661 noe= 885.4727369 tDB= 4400.4327342 |
*------------------------------------------------------------------------------*
*-- POWELL ------ step= 430 --- stepsize= 0.01000 --- energy evals= 20 -*
| E(poten)= 3344.3319427 grad= 0.3470947 ANGL= 448.7846539 |
| BOND= 82.0300227 CDIH= 217.3369336 HBDA= 1.7748074 |
| IMPR= 131.6695524 VDW= 0.0000000 eefxpot= -2822.6489098 |
| hbond= 0.6097028 noe= 885.0736060 tDB= 4399.7015736 |
*------------------------------------------------------------------------------*
*-- POWELL ------ step= 440 --- stepsize= 0.01000 --- energy evals= 20 -*
| E(poten)= 3343.8067157 grad= 0.3144432 ANGL= 448.4667557 |
| BOND= 81.8975446 CDIH= 216.9314683 HBDA= 1.7692270 |
| IMPR= 131.9412227 VDW= 0.0000000 eefxpot= -2822.7113017 |
| hbond= 0.6147453 noe= 885.0485743 tDB= 4399.8484796 |
*------------------------------------------------------------------------------*
*-- POWELL ------ step= 450 --- stepsize= 0.01000 --- energy evals= 20 -*
| E(poten)= 3343.2653997 grad= 0.3692334 ANGL= 448.1223034 |
| BOND= 81.7282073 CDIH= 217.3771676 HBDA= 1.7620497 |
| IMPR= 131.6862064 VDW= 0.0000000 eefxpot= -2823.6249665 |
| hbond= 0.6150793 noe= 885.7011563 tDB= 4399.8981962 |
*------------------------------------------------------------------------------*
*-- POWELL ------ step= 460 --- stepsize= 0.01000 --- energy evals= 20 -*
| E(poten)= 3342.7623874 grad= 0.3926714 ANGL= 448.2120912 |
| BOND= 81.5534014 CDIH= 217.1864922 HBDA= 1.7728773 |
| IMPR= 131.8658774 VDW= 0.0000000 eefxpot= -2824.3014820 |
| hbond= 0.6184738 noe= 886.1327799 tDB= 4399.7218763 |
*------------------------------------------------------------------------------*
*-- POWELL ------ step= 470 --- stepsize= 0.01000 --- energy evals= 20 -*
| E(poten)= 3342.2845873 grad= 0.3255894 ANGL= 448.6787531 |
| BOND= 81.4380356 CDIH= 216.8730252 HBDA= 1.7751368 |
| IMPR= 132.1626029 VDW= 0.0000000 eefxpot= -2824.5087805 |
| hbond= 0.6236588 noe= 885.5672248 tDB= 4399.6749306 |
*------------------------------------------------------------------------------*
*-- POWELL ------ step= 480 --- stepsize= 0.01000 --- energy evals= 20 -*
| E(poten)= 3341.8527580 grad= 0.3539820 ANGL= 449.8012399 |
| BOND= 81.5947526 CDIH= 216.5296554 HBDA= 1.7661813 |
| IMPR= 132.2022704 VDW= 0.0000000 eefxpot= -2824.8991229 |
| hbond= 0.6383184 noe= 884.7847446 tDB= 4399.4347182 |
*------------------------------------------------------------------------------*
*-- POWELL ------ step= 490 --- stepsize= 0.01000 --- energy evals= 20 -*
| E(poten)= 3341.5219511 grad= 0.2433897 ANGL= 451.3176380 |
| BOND= 82.1735213 CDIH= 215.6381058 HBDA= 1.7691428 |
| IMPR= 132.3974273 VDW= 0.0000000 eefxpot= -2825.1640274 |
| hbond= 0.6404753 noe= 883.6756941 tDB= 4399.0739738 |
*------------------------------------------------------------------------------*
*-- POWELL ------ step= 500 --- stepsize= 0.01000 --- energy evals= 20 -*
| E(poten)= 3341.2257815 grad= 0.2744447 ANGL= 451.8801102 |
| BOND= 82.2812173 CDIH= 215.1454149 HBDA= 1.7690171 |
| IMPR= 132.4609721 VDW= 0.0000000 eefxpot= -2825.1444043 |
| hbond= 0.6446737 noe= 883.3192750 tDB= 4398.8695055 |
*------------------------------------------------------------------------------*
ponderosax.py(304): pass
StructureLoop: calculating structure 3
ponderosax.py(244): from monteCarlo import randomizeTorsions
ponderosax.py(245): randomizeTorsions(dyn)
ponderosax.py(246): protocol.fixupCovalentGeom(maxIters=100,useVDW=1)
ponderosax.py(250): if os.path.exists("aco.tbl"):
ponderosax.py(251): from torsionTools import setTorsionsFromTable
ponderosax.py(252): setTorsionsFromTable("aco.tbl")
ponderosax.py(255): from simulationTools import InitialParams
ponderosax.py(256): InitialParams( rampedParams )
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
ponderosax.py(257): InitialParams( highTempParams )
[stdin](1): execfile('./ponderosax.py')
__main__(2): ??
__main__(3): ??
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
ponderosax.py(260): protocol.initMinimize(dyn,potList=potList,
ponderosax.py(261): numSteps=50,printInterval=25)
ponderosax.py(262): dyn.run()
*-- POWELL ------ step= 0 --- stepsize= 0.00571 --- energy evals= 2 -*
| E(poten)= 11753.3661969 grad= 26.3494684 ANGL= 16.4706965 |
| BOND= 1.2246340 CDIH= 1606.6408741 HBDA= 0.1678676 |
| IMPR= 0.2315871 VDW= 892.8008292 eefxpot= 0.0000000 |
| hbond= 0.2855883 noe= 9230.1953236 tDB= 5.3487966 |
*------------------------------------------------------------------------------*
*-- POWELL ------ step= 25 --- stepsize= 0.00571 --- energy evals= 74 -*
| E(poten)= 2504.0145408 grad= 6.4861231 ANGL= 18.6375066 |
| BOND= 1.4601915 CDIH= 56.7703965 HBDA= 3.9019621 |
| IMPR= 76.5971242 VDW= 1290.2090636 eefxpot= 0.0000000 |
| hbond= 8.5139419 noe= 1042.4687887 tDB= 5.4555656 |
*------------------------------------------------------------------------------*
*-- POWELL ------ step= 50 --- stepsize= 0.00571 --- energy evals= 54 -*
| E(poten)= 1858.5024817 grad= 4.0711602 ANGL= 18.2103700 |
| BOND= 1.2594130 CDIH= 10.5919853 HBDA= 0.5587451 |
| IMPR= 62.6429158 VDW= 1107.7757330 eefxpot= 0.0000000 |
| hbond= 0.2165037 noe= 651.7796049 tDB= 5.4672110 |
*------------------------------------------------------------------------------*
ponderosax.py(265): protocol.initDynamics(dyn,potList=potList,bathTemp=init_t,
ponderosax.py(266): initVelocities=1,finalTime=1000,numSteps=10000,printInterval=2000)
ponderosax.py(267): dyn.setETolerance(init_t/100) # used to det. stepsize. default: temp/1000
ponderosax.py(268): dyn.run()
*--- Dynamics ---- step= 0 ---- time= 0 ---- delta_t= 0.001 --*
| E(kin)+E(poten)= 4199.690 E(kin)= 2341.187 temperature= 3409.954 |
| E(poten)= 1858.5024817 grad= 4.0711602 ANGL= 18.2103700 |
| BOND= 1.2594130 CDIH= 10.5919853 HBDA= 0.5587451 |
| IMPR= 62.6429158 VDW= 1107.7757330 eefxpot= 0.0000000 |
| hbond= 0.2165037 noe= 651.7796049 tDB= 5.4672110 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step= 2000 ---- time= 18.597 ---- delta_t= 0.0080809 --*
| E(kin)+E(poten)= 4326.281 E(kin)= 2400.030 temperature= 3495.658 |
| E(poten)= 1926.2516418 grad= 12.5416331 ANGL= 68.6591731 |
| BOND= 17.2609975 CDIH= 103.7747064 HBDA= 1.7054632 |
| IMPR= 304.9305507 VDW= 965.5321530 eefxpot= 0.0000000 |
| hbond= 8.3531551 noe= 450.4025322 tDB= 5.6329107 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step= 4000 ---- time= 36.456 ---- delta_t= 0.0088961 --*
| E(kin)+E(poten)= 4145.677 E(kin)= 2409.881 temperature= 3510.007 |
| E(poten)= 1735.7954339 grad= 11.3163815 ANGL= 64.6832818 |
| BOND= 12.5921310 CDIH= 101.3381242 HBDA= 4.7873435 |
| IMPR= 204.4859420 VDW= 849.1394730 eefxpot= 0.0000000 |
| hbond= 3.9054744 noe= 489.2717406 tDB= 5.5919235 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step= 6000 ---- time= 52.833 ---- delta_t= 0.0092942 --*
| E(kin)+E(poten)= 4008.431 E(kin)= 2425.723 temperature= 3533.081 |
| E(poten)= 1582.7078300 grad= 8.9937224 ANGL= 45.2969875 |
| BOND= 7.8108397 CDIH= 76.1500936 HBDA= 1.3049065 |
| IMPR= 175.6883367 VDW= 912.9716582 eefxpot= 0.0000000 |
| hbond= 3.2688777 noe= 354.6107127 tDB= 5.6054175 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step= 8000 ---- time= 70.289 ---- delta_t= 0.0087831 --*
| E(kin)+E(poten)= 4023.057 E(kin)= 2418.822 temperature= 3523.029 |
| E(poten)= 1604.2354629 grad= 7.8745229 ANGL= 56.6841300 |
| BOND= 2.2670049 CDIH= 39.0306551 HBDA= 0.0172719 |
| IMPR= 169.4624283 VDW= 825.0143658 eefxpot= 0.0000000 |
| hbond= 1.5905205 noe= 504.5574748 tDB= 5.6116115 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step= 10000 ---- time= 87.465 ---- delta_t= 0.009018 --*
| E(kin)+E(poten)= 4278.344 E(kin)= 2402.393 temperature= 3499.100 |
| E(poten)= 1875.9513614 grad= 8.1830518 ANGL= 46.4613161 |
| BOND= 2.7448632 CDIH= 55.0102898 HBDA= 2.2786613 |
| IMPR= 182.3841078 VDW= 931.4527135 eefxpot= 0.0000000 |
| hbond= 5.4300113 noe= 644.7298424 tDB= 5.4595560 |
*------------------------------------------------------------------------------*
ponderosax.py(271): protocol.initDynamics(dyn,potList=potList,bathTemp=init_t,
ponderosax.py(272): finalTime=40,numSteps=400,printInterval=200)
ponderosax.py(273): protocol.initNBond()
ponderosax.py(274): dyn.setETolerance( init_t/100 )
ponderosax.py(275): dyn.run()
*--- Dynamics ---- step= 0 ---- time= 0 ---- delta_t= 0.001 --*
| E(kin)+E(poten)= 143595.480 E(kin)= 2402.393 temperature= 3499.100 |
| E(poten)=141193.0872761 grad= 156.2933295 ANGL= 46.4613161 |
| BOND= 2.7448632 CDIH= 55.0102898 HBDA= 2.2786613 |
| IMPR= 182.3841078 VDW=140248.5886281 eefxpot= 0.0000000 |
| hbond= 5.4300113 noe= 644.7298424 tDB= 5.4595560 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step= 200 ---- time= 1.0031 ---- delta_t= 0.011139 --*
| E(kin)+E(poten)= 11183.548 E(kin)= 2537.923 temperature= 3696.501 |
| E(poten)= 8645.6242202 grad= 36.3432354 ANGL= 18.2975441 |
| BOND= 1.3480545 CDIH= 366.1876673 HBDA= 0.0274816 |
| IMPR= 1063.0511776 VDW= 5321.4060157 eefxpot= 0.0000000 |
| hbond= 188.6988381 noe= 1681.3566013 tDB= 5.2508399 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step= 400 ---- time= 3.2088 ---- delta_t= 0.01118 --*
| E(kin)+E(poten)= 9904.194 E(kin)= 2465.164 temperature= 3590.527 |
| E(poten)= 7439.0299600 grad= 32.0068151 ANGL= 20.1596514 |
| BOND= 1.3757457 CDIH= 225.9232013 HBDA= 0.7594085 |
| IMPR= 798.3245419 VDW= 4320.5903287 eefxpot= 0.0000000 |
| hbond= 47.7993449 noe= 2018.9584156 tDB= 5.1393219 |
*------------------------------------------------------------------------------*
ponderosax.py(278): InitialParams( rampedParams )
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
ponderosax.py(281): protocol.initDynamics(dyn,potList=potList,bathTemp=init_t,initVelocities=1,
ponderosax.py(282): finalTime=30,numSteps=30000,printInterval=2000)
ponderosax.py(283): dyn.setETolerance( init_t/100 )
ponderosax.py(284): dyn.run()
*--- Dynamics ---- step= 0 ---- time= 0 ---- delta_t= 0.001 --*
| E(kin)+E(poten)= 5421.059 E(kin)= 2615.193 temperature= 3809.044 |
| E(poten)= 2805.8667433 grad= 15.4574671 ANGL= 20.1596514 |
| BOND= 1.3757457 CDIH= 225.9232013 HBDA= 0.7594085 |
| IMPR= 798.3245419 VDW= 0.0000000 eefxpot= -312.5728880 |
| hbond= 47.7993449 noe= 2018.9584156 tDB= 5.1393219 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step= 2000 ---- time= 19.086 ---- delta_t= 0.010336 --*
| E(kin)+E(poten)= 4146.820 E(kin)= 2402.766 temperature= 3499.644 |
| E(poten)= 1744.0535152 grad= 13.9502912 ANGL= 61.9535074 |
| BOND= 2.0779992 CDIH= 179.6304310 HBDA= 0.2407342 |
| IMPR= 448.4666816 VDW= 0.0000000 eefxpot= 92.8077251 |
| hbond= 14.5786361 noe= 938.7367040 tDB= 5.5610965 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step= 3137 ---- time= 30.005 ---- delta_t= 0.011589 --*
| E(kin)+E(poten)= 3306.339 E(kin)= 2421.602 temperature= 3527.079 |
| E(poten)= 884.7361629 grad= 9.7328743 ANGL= 39.3561296 |
| BOND= 5.6265809 CDIH= 73.8782714 HBDA= 3.0769240 |
| IMPR= 265.4426555 VDW= 0.0000000 eefxpot= -76.1822742 |
| hbond= 2.5338373 noe= 565.6062899 tDB= 5.3977485 |
*------------------------------------------------------------------------------*
ponderosax.py(287): InitialParams( rampedParams )
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
ponderosax.py(290): protocol.initDynamics(dyn,potList=potList,
ponderosax.py(291): finalTime=0.4,numSteps=200,printInterval=200)
ponderosax.py(294): cool.run()
AnnealLoop: current temperature: 3500.00
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step= 0 ---- time= 0 ---- delta_t= 0.001 --*
| E(kin)+E(poten)= 3306.339 E(kin)= 2421.602 temperature= 3527.079 |
| E(poten)= 884.7361629 grad= 9.7328743 ANGL= 39.3561296 |
| BOND= 5.6265809 CDIH= 73.8782714 HBDA= 3.0769240 |
| IMPR= 265.4426555 VDW= 0.0000000 eefxpot= -76.1822742 |
| hbond= 2.5338373 noe= 565.6062899 tDB= 5.3977485 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step= 112 ---- time= 0.4037 ---- delta_t= 0.0053207 --*
| E(kin)+E(poten)= 3250.281 E(kin)= 2402.338 temperature= 3499.020 |
| E(poten)= 847.9426453 grad= 10.3670409 ANGL= 49.3785808 |
| BOND= 12.2656763 CDIH= 67.9110987 HBDA= 3.3938785 |
| IMPR= 254.7821698 VDW= 0.0000000 eefxpot= -88.5850296 |
| hbond= 4.1067165 noe= 539.3097467 tDB= 5.3798076 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 3487.50
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step= 0 ---- time= 0 ---- delta_t= 0.0053207 --*
| E(kin)+E(poten)= 3257.241 E(kin)= 2402.338 temperature= 3499.020 |
| E(poten)= 854.9025867 grad= 10.3983436 ANGL= 49.5416042 |
| BOND= 12.2656763 CDIH= 67.9110987 HBDA= 3.3938785 |
| IMPR= 256.9011931 VDW= 0.0000000 eefxpot= -89.3217913 |
| hbond= 4.1067165 noe= 544.5890498 tDB= 5.5151608 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step= 85 ---- time= 0.40419 ---- delta_t= 0.005352 --*
| E(kin)+E(poten)= 3229.481 E(kin)= 2357.109 temperature= 3433.143 |
| E(poten)= 872.3727466 grad= 11.8028246 ANGL= 102.5814364 |
| BOND= 6.3667594 CDIH= 117.3790951 HBDA= 0.2223076 |
| IMPR= 207.0113667 VDW= 0.0000000 eefxpot= -107.0306294 |
| hbond= 3.6767191 noe= 536.6500524 tDB= 5.5156393 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 3475.00
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step= 0 ---- time= 0 ---- delta_t= 0.005352 --*
| E(kin)+E(poten)= 3236.043 E(kin)= 2357.109 temperature= 3433.143 |
| E(poten)= 878.9347895 grad= 11.8365402 ANGL= 102.9200937 |
| BOND= 6.3667594 CDIH= 117.3790951 HBDA= 0.2223076 |
| IMPR= 208.7330448 VDW= 0.0000000 eefxpot= -107.9207848 |
| hbond= 3.6767191 noe= 541.9031473 tDB= 5.6544074 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step= 78 ---- time= 0.40139 ---- delta_t= 0.0052502 --*
| E(kin)+E(poten)= 3295.116 E(kin)= 2361.589 temperature= 3439.669 |
| E(poten)= 933.5267946 grad= 11.8899301 ANGL= 80.2534440 |
| BOND= 8.9491404 CDIH= 82.5154606 HBDA= 0.4816210 |
| IMPR= 308.4592654 VDW= 0.0000000 eefxpot= -138.4079512 |
| hbond= 0.0748365 noe= 585.5324980 tDB= 5.6684799 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 3462.50
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step= 0 ---- time= 0 ---- delta_t= 0.0052502 --*
| E(kin)+E(poten)= 3302.670 E(kin)= 2361.589 temperature= 3439.669 |
| E(poten)= 941.0804209 grad= 11.9268248 ANGL= 80.5183940 |
| BOND= 8.9491404 CDIH= 82.5154606 HBDA= 0.4816210 |
| IMPR= 311.0247457 VDW= 0.0000000 eefxpot= -139.5591012 |
| hbond= 0.0748365 noe= 591.2642275 tDB= 5.8110965 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step= 77 ---- time= 0.40508 ---- delta_t= 0.0059397 --*
| E(kin)+E(poten)= 3358.236 E(kin)= 2385.097 temperature= 3473.908 |
| E(poten)= 973.1398065 grad= 10.3937059 ANGL= 46.7297912 |
| BOND= 9.1153848 CDIH= 64.3656338 HBDA= 0.9344184 |
| IMPR= 412.7194159 VDW= 0.0000000 eefxpot= -164.2468159 |
| hbond= 1.5827854 noe= 596.1276463 tDB= 5.8115466 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 3450.00
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step= 0 ---- time= 0 ---- delta_t= 0.0059397 --*
| E(kin)+E(poten)= 3366.439 E(kin)= 2385.097 temperature= 3473.908 |
| E(poten)= 981.3423500 grad= 10.4361549 ANGL= 46.8840669 |
| BOND= 9.1153848 CDIH= 64.3656338 HBDA= 0.9344184 |
| IMPR= 416.1523062 VDW= 0.0000000 eefxpot= -165.6129773 |
| hbond= 1.5827854 noe= 601.9629703 tDB= 5.9577613 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step= 76 ---- time= 0.40169 ---- delta_t= 0.0060584 --*
| E(kin)+E(poten)= 3522.013 E(kin)= 2355.891 temperature= 3431.370 |
| E(poten)= 1166.1215866 grad= 11.5948794 ANGL= 49.8319324 |
| BOND= 7.9649280 CDIH= 94.8679799 HBDA= 2.1596902 |
| IMPR= 485.7885028 VDW= 0.0000000 eefxpot= -105.4720019 |
| hbond= 11.4493142 noe= 613.5351781 tDB= 5.9960628 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 3437.50
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step= 0 ---- time= 0 ---- delta_t= 0.0060584 --*
| E(kin)+E(poten)= 3531.497 E(kin)= 2355.891 temperature= 3431.370 |
| E(poten)= 1175.6056184 grad= 11.6401230 ANGL= 49.9964494 |
| BOND= 7.9649280 CDIH= 94.8679799 HBDA= 2.1596902 |
| IMPR= 489.8287276 VDW= 0.0000000 eefxpot= -106.3491955 |
| hbond= 11.4493142 noe= 619.5408048 tDB= 6.1469199 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step= 77 ---- time= 0.40444 ---- delta_t= 0.0053645 --*
| E(kin)+E(poten)= 3462.557 E(kin)= 2366.696 temperature= 3447.108 |
| E(poten)= 1095.8605253 grad= 11.7838959 ANGL= 39.8807794 |
| BOND= 14.9223514 CDIH= 103.3745716 HBDA= 1.4984070 |
| IMPR= 417.6502883 VDW= 0.0000000 eefxpot= -92.9792505 |
| hbond= 1.7091308 noe= 603.7013351 tDB= 6.1029122 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 3425.00
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step= 0 ---- time= 0 ---- delta_t= 0.0053645 --*
| E(kin)+E(poten)= 3471.452 E(kin)= 2366.696 temperature= 3447.108 |
| E(poten)= 1104.7557186 grad= 11.8211124 ANGL= 40.0124513 |
| BOND= 14.9223514 CDIH= 103.3745716 HBDA= 1.4984070 |
| IMPR= 421.1240188 VDW= 0.0000000 eefxpot= -93.7525886 |
| hbond= 1.7091308 noe= 609.6109194 tDB= 6.2564568 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step= 93 ---- time= 0.40418 ---- delta_t= 0.0044888 --*
| E(kin)+E(poten)= 3288.267 E(kin)= 2363.988 temperature= 3443.164 |
| E(poten)= 924.2786801 grad= 11.5835766 ANGL= 61.6651962 |
| BOND= 14.5716746 CDIH= 69.4094245 HBDA= 7.7610074 |
| IMPR= 295.8290875 VDW= 0.0000000 eefxpot= -116.5895108 |
| hbond= 6.7484015 noe= 578.5738093 tDB= 6.3095900 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 3412.50
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step= 0 ---- time= 0 ---- delta_t= 0.0044888 --*
| E(kin)+E(poten)= 3295.784 E(kin)= 2363.988 temperature= 3443.164 |
| E(poten)= 931.7951594 grad= 11.6202842 ANGL= 61.8687724 |
| BOND= 14.5716746 CDIH= 69.4094245 HBDA= 7.7610074 |
| IMPR= 298.2892819 VDW= 0.0000000 eefxpot= -117.5591006 |
| hbond= 6.7484015 noe= 584.2373646 tDB= 6.4683332 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step= 88 ---- time= 0.40279 ---- delta_t= 0.0053902 --*
| E(kin)+E(poten)= 3278.229 E(kin)= 2332.431 temperature= 3397.201 |
| E(poten)= 945.7977343 grad= 11.5842673 ANGL= 86.0753219 |
| BOND= 3.9441055 CDIH= 70.3745687 HBDA= 1.2811000 |
| IMPR= 324.0121904 VDW= 0.0000000 eefxpot= -96.5687107 |
| hbond= 6.6246269 noe= 543.5579746 tDB= 6.4965571 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 3400.00
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step= 0 ---- time= 0 ---- delta_t= 0.0053902 --*
| E(kin)+E(poten)= 3285.889 E(kin)= 2332.431 temperature= 3397.201 |
| E(poten)= 953.4578688 grad= 11.6280655 ANGL= 86.3594947 |
| BOND= 3.9441055 CDIH= 70.3745687 HBDA= 1.2811000 |
| IMPR= 326.7071654 VDW= 0.0000000 eefxpot= -97.3719221 |
| hbond= 6.6246269 noe= 548.8787212 tDB= 6.6600084 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step= 80 ---- time= 0.40252 ---- delta_t= 0.0045718 --*
| E(kin)+E(poten)= 3163.207 E(kin)= 2336.728 temperature= 3403.459 |
| E(poten)= 826.4784705 grad= 10.5124912 ANGL= 45.7299682 |
| BOND= 5.1543794 CDIH= 93.7683959 HBDA= 1.4369155 |
| IMPR= 256.6270875 VDW= 0.0000000 eefxpot= -100.5654039 |
| hbond= 3.4290996 noe= 514.2860427 tDB= 6.6119856 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 3387.50
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step= 0 ---- time= 0 ---- delta_t= 0.0045718 --*
| E(kin)+E(poten)= 3169.856 E(kin)= 2336.728 temperature= 3403.459 |
| E(poten)= 833.1279732 grad= 10.5451956 ANGL= 45.8809474 |
| BOND= 5.1543794 CDIH= 93.7683959 HBDA= 1.4369155 |
| IMPR= 258.7615116 VDW= 0.0000000 eefxpot= -101.4018286 |
| hbond= 3.4290996 noe= 519.3202155 tDB= 6.7783368 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step= 80 ---- time= 0.40066 ---- delta_t= 0.0054831 --*
| E(kin)+E(poten)= 3197.960 E(kin)= 2332.815 temperature= 3397.759 |
| E(poten)= 865.1453539 grad= 10.6537430 ANGL= 44.7431197 |
| BOND= 2.9037640 CDIH= 94.8074782 HBDA= 0.3265040 |
| IMPR= 295.4298469 VDW= 0.0000000 eefxpot= -71.7322669 |
| hbond= 6.5284099 noe= 485.3616689 tDB= 6.7768292 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 3375.00
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step= 0 ---- time= 0 ---- delta_t= 0.0054831 --*
| E(kin)+E(poten)= 3204.890 E(kin)= 2332.815 temperature= 3397.759 |
| E(poten)= 872.0753536 grad= 10.6939145 ANGL= 44.8908324 |
| BOND= 2.9037640 CDIH= 94.8074782 HBDA= 0.3265040 |
| IMPR= 297.8870253 VDW= 0.0000000 eefxpot= -72.3288857 |
| hbond= 6.5284099 noe= 490.1128959 tDB= 6.9473295 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step= 80 ---- time= 0.40095 ---- delta_t= 0.0054982 --*
| E(kin)+E(poten)= 3118.493 E(kin)= 2335.415 temperature= 3401.546 |
| E(poten)= 783.0784091 grad= 11.3314605 ANGL= 51.8048828 |
| BOND= 5.7204796 CDIH= 107.2521052 HBDA= 0.6714535 |
| IMPR= 236.7888971 VDW= 0.0000000 eefxpot= -109.8358299 |
| hbond= 7.5601961 noe= 476.1586817 tDB= 6.9575430 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 3362.50
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step= 0 ---- time= 0 ---- delta_t= 0.0054982 --*
| E(kin)+E(poten)= 3124.556 E(kin)= 2335.415 temperature= 3401.546 |
| E(poten)= 789.1412193 grad= 11.3614480 ANGL= 51.9759226 |
| BOND= 5.7204796 CDIH= 107.2521052 HBDA= 0.6714535 |
| IMPR= 238.7582255 VDW= 0.0000000 eefxpot= -110.7493137 |
| hbond= 7.5601961 noe= 480.8195586 tDB= 7.1325919 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step= 75 ---- time= 0.40118 ---- delta_t= 0.0063411 --*
| E(kin)+E(poten)= 3126.177 E(kin)= 2264.173 temperature= 3297.783 |
| E(poten)= 862.0032931 grad= 12.1987543 ANGL= 73.1508220 |
| BOND= 10.1902647 CDIH= 93.6110279 HBDA= 0.7969897 |
| IMPR= 266.9573369 VDW= 0.0000000 eefxpot= -53.4549228 |
| hbond= 7.2953768 noe= 456.2970402 tDB= 7.1593577 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 3350.00
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step= 0 ---- time= 0 ---- delta_t= 0.0063411 --*
| E(kin)+E(poten)= 3132.841 E(kin)= 2264.173 temperature= 3297.783 |
| E(poten)= 868.6671629 grad= 12.2369539 ANGL= 73.3923191 |
| BOND= 10.1902647 CDIH= 93.6110279 HBDA= 0.7969897 |
| IMPR= 269.1775356 VDW= 0.0000000 eefxpot= -53.8994903 |
| hbond= 7.2953768 noe= 460.7636582 tDB= 7.3394811 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step= 78 ---- time= 0.40155 ---- delta_t= 0.0057773 --*
| E(kin)+E(poten)= 3150.716 E(kin)= 2332.268 temperature= 3396.962 |
| E(poten)= 818.4481326 grad= 10.7795134 ANGL= 42.2256239 |
| BOND= 2.3493216 CDIH= 82.9787258 HBDA= 0.5293198 |
| IMPR= 342.4815511 VDW= 0.0000000 eefxpot= -116.7318296 |
| hbond= 2.9976643 noe= 454.2942088 tDB= 7.3235470 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 3337.50
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step= 0 ---- time= 0 ---- delta_t= 0.0057773 --*
| E(kin)+E(poten)= 3157.364 E(kin)= 2332.268 temperature= 3396.962 |
| E(poten)= 825.0964760 grad= 10.8187312 ANGL= 42.3650237 |
| BOND= 2.3493216 CDIH= 82.9787258 HBDA= 0.5293198 |
| IMPR= 345.3302436 VDW= 0.0000000 eefxpot= -117.7027814 |
| hbond= 2.9976643 noe= 458.7411571 tDB= 7.5078016 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step= 66 ---- time= 0.40516 ---- delta_t= 0.006181 --*
| E(kin)+E(poten)= 3225.762 E(kin)= 2284.786 temperature= 3327.805 |
| E(poten)= 940.9761077 grad= 12.1466493 ANGL= 45.7227940 |
| BOND= 11.3138645 CDIH= 102.0097676 HBDA= 0.9570024 |
| IMPR= 372.8982416 VDW= 0.0000000 eefxpot= -77.0549846 |
| hbond= 9.5545089 noe= 468.0092912 tDB= 7.5656222 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 3325.00
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step= 0 ---- time= 0 ---- delta_t= 0.006181 --*
| E(kin)+E(poten)= 3233.145 E(kin)= 2284.786 temperature= 3327.805 |
| E(poten)= 948.3591215 grad= 12.1868933 ANGL= 45.8737462 |
| BOND= 11.3138645 CDIH= 102.0097676 HBDA= 0.9570024 |
| IMPR= 375.9994600 VDW= 0.0000000 eefxpot= -77.6958145 |
| hbond= 9.5545089 noe= 472.5906158 tDB= 7.7559706 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step= 70 ---- time= 0.40126 ---- delta_t= 0.0071821 --*
| E(kin)+E(poten)= 3167.107 E(kin)= 2282.833 temperature= 3324.961 |
| E(poten)= 884.2737903 grad= 11.3505987 ANGL= 27.9430470 |
| BOND= 3.3911715 CDIH= 113.9609186 HBDA= 0.6637924 |
| IMPR= 311.3638107 VDW= 0.0000000 eefxpot= -29.4020092 |
| hbond= 1.8583406 noe= 446.8336433 tDB= 7.6610755 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 3312.50
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step= 0 ---- time= 0 ---- delta_t= 0.0071821 --*
| E(kin)+E(poten)= 3174.111 E(kin)= 2282.833 temperature= 3324.961 |
| E(poten)= 891.2779146 grad= 11.3896897 ANGL= 28.0353032 |
| BOND= 3.3911715 CDIH= 113.9609186 HBDA= 0.6637924 |
| IMPR= 313.9535459 VDW= 0.0000000 eefxpot= -29.6465573 |
| hbond= 1.8583406 noe= 451.2075789 tDB= 7.8538207 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step= 68 ---- time= 0.40328 ---- delta_t= 0.0059365 --*
| E(kin)+E(poten)= 3079.942 E(kin)= 2265.901 temperature= 3300.299 |
| E(poten)= 814.0409095 grad= 11.5309194 ANGL= 44.0782003 |
| BOND= 5.2303372 CDIH= 101.3970033 HBDA= 1.0958855 |
| IMPR= 294.6832856 VDW= 0.0000000 eefxpot= -70.1748327 |
| hbond= 6.5918220 noe= 423.3030881 tDB= 7.8361202 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 3300.00
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step= 0 ---- time= 0 ---- delta_t= 0.0059365 --*
| E(kin)+E(poten)= 3086.295 E(kin)= 2265.901 temperature= 3300.299 |
| E(poten)= 820.3944398 grad= 11.5708489 ANGL= 44.2237211 |
| BOND= 5.2303372 CDIH= 101.3970033 HBDA= 1.0958855 |
| IMPR= 297.1341042 VDW= 0.0000000 eefxpot= -70.7584619 |
| hbond= 6.5918220 noe= 427.4467553 tDB= 8.0332730 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step= 64 ---- time= 0.40555 ---- delta_t= 0.0075279 --*
| E(kin)+E(poten)= 3198.355 E(kin)= 2282.309 temperature= 3324.198 |
| E(poten)= 916.0452471 grad= 11.0290162 ANGL= 29.5866632 |
| BOND= 2.2114734 CDIH= 68.0754938 HBDA= 2.3200617 |
| IMPR= 378.4161780 VDW= 0.0000000 eefxpot= -35.1642756 |
| hbond= 10.2089335 noe= 452.3742681 tDB= 8.0164510 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 3287.50
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step= 0 ---- time= 0 ---- delta_t= 0.0075279 --*
| E(kin)+E(poten)= 3205.937 E(kin)= 2282.309 temperature= 3324.198 |
| E(poten)= 923.6276600 grad= 11.0829359 ANGL= 29.6843427 |
| BOND= 2.2114734 CDIH= 68.0754938 HBDA= 2.3200617 |
| IMPR= 381.5636110 VDW= 0.0000000 eefxpot= -35.4567505 |
| hbond= 10.2089335 noe= 456.8023556 tDB= 8.2181387 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step= 59 ---- time= 0.40889 ---- delta_t= 0.0092334 --*
| E(kin)+E(poten)= 3234.500 E(kin)= 2202.814 temperature= 3208.412 |
| E(poten)= 1031.6863501 grad= 13.6786442 ANGL= 54.2556983 |
| BOND= 14.7279070 CDIH= 97.0314239 HBDA= 0.5207848 |
| IMPR= 382.2129118 VDW= 0.0000000 eefxpot= 39.5688056 |
| hbond= 9.1061912 noe= 425.8977297 tDB= 8.3648977 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 3275.00
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step= 0 ---- time= 0 ---- delta_t= 0.0092334 --*
| E(kin)+E(poten)= 3242.567 E(kin)= 2202.814 temperature= 3208.412 |
| E(poten)= 1039.7528021 grad= 13.7338850 ANGL= 54.4348224 |
| BOND= 14.7279070 CDIH= 97.0314239 HBDA= 0.5207848 |
| IMPR= 385.3915977 VDW= 0.0000000 eefxpot= 39.8978809 |
| hbond= 9.1061912 noe= 430.0668394 tDB= 8.5753547 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step= 59 ---- time= 0.4048 ---- delta_t= 0.0081278 --*
| E(kin)+E(poten)= 3306.944 E(kin)= 2241.815 temperature= 3265.217 |
| E(poten)= 1065.1296041 grad= 13.8648225 ANGL= 56.7267575 |
| BOND= 10.9589475 CDIH= 179.7878189 HBDA= 1.7910711 |
| IMPR= 420.2939243 VDW= 0.0000000 eefxpot= -86.3099853 |
| hbond= 3.4481615 noe= 469.9184527 tDB= 8.5144558 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 3262.50
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step= 0 ---- time= 0 ---- delta_t= 0.0081278 --*
| E(kin)+E(poten)= 3314.724 E(kin)= 2241.815 temperature= 3265.217 |
| E(poten)= 1072.9090809 grad= 13.9041779 ANGL= 56.9140383 |
| BOND= 10.9589475 CDIH= 179.7878189 HBDA= 1.7910711 |
| IMPR= 423.7898110 VDW= 0.0000000 eefxpot= -87.0278875 |
| hbond= 3.4481615 noe= 474.5184485 tDB= 8.7286716 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step= 56 ---- time= 0.4046 ---- delta_t= 0.007781 --*
| E(kin)+E(poten)= 3311.180 E(kin)= 2223.092 temperature= 3237.948 |
| E(poten)= 1088.0878945 grad= 12.9324591 ANGL= 68.2536349 |
| BOND= 2.6656870 CDIH= 121.9787208 HBDA= 4.2516616 |
| IMPR= 457.3255536 VDW= 0.0000000 eefxpot= -62.9708333 |
| hbond= 2.7285622 noe= 485.1270411 tDB= 8.7278665 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 3250.00
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step= 0 ---- time= 0 ---- delta_t= 0.007781 --*
| E(kin)+E(poten)= 3319.654 E(kin)= 2223.092 temperature= 3237.948 |
| E(poten)= 1096.5613011 grad= 12.9803006 ANGL= 68.4789669 |
| BOND= 2.6656870 CDIH= 121.9787208 HBDA= 4.2516616 |
| IMPR= 461.1289481 VDW= 0.0000000 eefxpot= -63.4945366 |
| hbond= 2.7285622 noe= 489.8758369 tDB= 8.9474542 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step= 56 ---- time= 0.40637 ---- delta_t= 0.0082154 --*
| E(kin)+E(poten)= 3221.690 E(kin)= 2209.103 temperature= 3217.572 |
| E(poten)= 1012.5874979 grad= 12.9629732 ANGL= 59.3742336 |
| BOND= 6.7006554 CDIH= 128.3647139 HBDA= 1.1107370 |
| IMPR= 408.8005503 VDW= 0.0000000 eefxpot= -27.6496905 |
| hbond= 1.2371166 noe= 425.6810973 tDB= 8.9680844 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 3237.50
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step= 0 ---- time= 0 ---- delta_t= 0.0082154 --*
| E(kin)+E(poten)= 3229.449 E(kin)= 2209.103 temperature= 3217.572 |
| E(poten)= 1020.3461607 grad= 13.0098283 ANGL= 59.5702593 |
| BOND= 6.7006554 CDIH= 128.3647139 HBDA= 1.1107370 |
| IMPR= 412.2007440 VDW= 0.0000000 eefxpot= -27.8796665 |
| hbond= 1.2371166 noe= 429.8478848 tDB= 9.1937162 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step= 57 ---- time= 0.40484 ---- delta_t= 0.0063398 --*
| E(kin)+E(poten)= 3217.252 E(kin)= 2218.573 temperature= 3231.365 |
| E(poten)= 998.6791597 grad= 13.6981919 ANGL= 46.0922597 |
| BOND= 1.6981300 CDIH= 151.1971598 HBDA= 0.0586923 |
| IMPR= 373.0481719 VDW= 0.0000000 eefxpot= -8.0277278 |
| hbond= 4.9899086 noe= 420.4272099 tDB= 9.1953553 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 3225.00
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step= 0 ---- time= 0 ---- delta_t= 0.0063398 --*
| E(kin)+E(poten)= 3224.787 E(kin)= 2218.573 temperature= 3231.365 |
| E(poten)= 1006.2140882 grad= 13.7499031 ANGL= 46.2444284 |
| BOND= 1.6981300 CDIH= 151.1971598 HBDA= 0.0586923 |
| IMPR= 376.1507936 VDW= 0.0000000 eefxpot= -8.0944939 |
| hbond= 4.9899086 noe= 424.5427668 tDB= 9.4267026 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step= 56 ---- time= 0.40073 ---- delta_t= 0.0070864 --*
| E(kin)+E(poten)= 3320.792 E(kin)= 2216.264 temperature= 3228.002 |
| E(poten)= 1104.5280124 grad= 13.8747599 ANGL= 39.7444638 |
| BOND= 4.0111030 CDIH= 200.6512644 HBDA= 0.5049773 |
| IMPR= 398.5941845 VDW= 0.0000000 eefxpot= -64.1241233 |
| hbond= 30.5254541 noe= 485.2388765 tDB= 9.3818122 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 3212.50
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step= 0 ---- time= 0 ---- delta_t= 0.0070864 --*
| E(kin)+E(poten)= 3328.691 E(kin)= 2216.264 temperature= 3228.002 |
| E(poten)= 1112.4267221 grad= 13.9113947 ANGL= 39.8756785 |
| BOND= 4.0111030 CDIH= 200.6512644 HBDA= 0.5049773 |
| IMPR= 401.9091671 VDW= 0.0000000 eefxpot= -64.6574235 |
| hbond= 30.5254541 noe= 489.9886486 tDB= 9.6178527 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step= 60 ---- time= 0.40623 ---- delta_t= 0.006969 --*
| E(kin)+E(poten)= 3157.683 E(kin)= 2195.150 temperature= 3197.249 |
| E(poten)= 962.5335005 grad= 12.7046121 ANGL= 45.8963491 |
| BOND= 2.7894214 CDIH= 116.2370807 HBDA= 0.3354058 |
| IMPR= 377.2934325 VDW= 0.0000000 eefxpot= -84.6365087 |
| hbond= 9.7170085 noe= 485.3112669 tDB= 9.5900444 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 3200.00
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step= 0 ---- time= 0 ---- delta_t= 0.006969 --*
| E(kin)+E(poten)= 3165.261 E(kin)= 2195.150 temperature= 3197.249 |
| E(poten)= 970.1112709 grad= 12.7506978 ANGL= 46.0478753 |
| BOND= 2.7894214 CDIH= 116.2370807 HBDA= 0.3354058 |
| IMPR= 380.4315777 VDW= 0.0000000 eefxpot= -85.3404744 |
| hbond= 9.7170085 noe= 490.0620520 tDB= 9.8313239 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step= 60 ---- time= 0.40039 ---- delta_t= 0.0072675 --*
| E(kin)+E(poten)= 3114.553 E(kin)= 2164.494 temperature= 3152.599 |
| E(poten)= 950.0584740 grad= 15.9707547 ANGL= 32.9583215 |
| BOND= 2.6259001 CDIH= 133.0189725 HBDA= 0.0567652 |
| IMPR= 342.0932959 VDW= 0.0000000 eefxpot= -33.3439557 |
| hbond= 4.0747414 noe= 458.7558112 tDB= 9.8186218 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 3187.50
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step= 0 ---- time= 0 ---- delta_t= 0.0072675 --*
| E(kin)+E(poten)= 3121.967 E(kin)= 2164.494 temperature= 3152.599 |
| E(poten)= 957.4726652 grad= 16.0645724 ANGL= 33.0671252 |
| BOND= 2.6259001 CDIH= 133.0189725 HBDA= 0.0567652 |
| IMPR= 344.9384672 VDW= 0.0000000 eefxpot= -33.6212756 |
| hbond= 4.0747414 noe= 463.2463168 tDB= 10.0656523 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step= 67 ---- time= 0.40185 ---- delta_t= 0.0062771 --*
| E(kin)+E(poten)= 3205.610 E(kin)= 2172.279 temperature= 3163.938 |
| E(poten)= 1033.3302261 grad= 13.6673944 ANGL= 68.4208199 |
| BOND= 4.5824147 CDIH= 187.3522667 HBDA= 5.1761333 |
| IMPR= 366.5033907 VDW= 0.0000000 eefxpot= -100.2233637 |
| hbond= 20.5440711 noe= 470.9723908 tDB= 10.0021027 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 3175.00
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step= 0 ---- time= 0 ---- delta_t= 0.0062771 --*
| E(kin)+E(poten)= 3212.912 E(kin)= 2172.279 temperature= 3163.938 |
| E(poten)= 1040.6327824 grad= 13.7033569 ANGL= 68.6467070 |
| BOND= 4.5824147 CDIH= 187.3522667 HBDA= 5.1761333 |
| IMPR= 369.5517630 VDW= 0.0000000 eefxpot= -101.0569662 |
| hbond= 20.5440711 noe= 475.5826443 tDB= 10.2537484 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step= 60 ---- time= 0.4058 ---- delta_t= 0.0079892 --*
| E(kin)+E(poten)= 3007.082 E(kin)= 2210.954 temperature= 3220.268 |
| E(poten)= 796.1284080 grad= 11.8267280 ANGL= 58.3146902 |
| BOND= 5.3741637 CDIH= 102.5443359 HBDA= 2.9095527 |
| IMPR= 410.5288629 VDW= 0.0000000 eefxpot= -161.2779529 |
| hbond= 2.5635516 noe= 364.8297475 tDB= 10.3414564 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 3162.50
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step= 0 ---- time= 0 ---- delta_t= 0.0079892 --*
| E(kin)+E(poten)= 3013.179 E(kin)= 2210.954 temperature= 3220.268 |
| E(poten)= 802.2253507 grad= 11.8711789 ANGL= 58.5072213 |
| BOND= 5.3741637 CDIH= 102.5443359 HBDA= 2.9095527 |
| IMPR= 413.9430521 VDW= 0.0000000 eefxpot= -162.6192312 |
| hbond= 2.5635516 noe= 368.4010650 tDB= 10.6016395 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step= 58 ---- time= 0.40168 ---- delta_t= 0.0077139 --*
| E(kin)+E(poten)= 3026.672 E(kin)= 2186.436 temperature= 3184.558 |
| E(poten)= 840.2362259 grad= 11.5429362 ANGL= 43.2487083 |
| BOND= 6.9380514 CDIH= 92.9133327 HBDA= 2.7247448 |
| IMPR= 371.5015224 VDW= 0.0000000 eefxpot= -75.2751328 |
| hbond= 5.9159262 noe= 381.5785687 tDB= 10.6905042 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 3150.00
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step= 0 ---- time= 0 ---- delta_t= 0.0077139 --*
| E(kin)+E(poten)= 3033.283 E(kin)= 2186.436 temperature= 3184.558 |
| E(poten)= 846.8469913 grad= 11.5856141 ANGL= 43.3914928 |
| BOND= 6.9380514 CDIH= 92.9133327 HBDA= 2.7247448 |
| IMPR= 374.5914991 VDW= 0.0000000 eefxpot= -75.9012363 |
| hbond= 5.9159262 noe= 385.3137101 tDB= 10.9594706 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step= 60 ---- time= 0.40141 ---- delta_t= 0.0072925 --*
| E(kin)+E(poten)= 2963.679 E(kin)= 2164.936 temperature= 3153.243 |
| E(poten)= 798.7423266 grad= 11.5801594 ANGL= 39.3210946 |
| BOND= 2.5819508 CDIH= 86.8937324 HBDA= 5.4398840 |
| IMPR= 326.3101240 VDW= 0.0000000 eefxpot= -109.1966516 |
| hbond= 2.1264619 noe= 434.3410717 tDB= 10.9246588 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 3137.50
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step= 0 ---- time= 0 ---- delta_t= 0.0072925 --*
| E(kin)+E(poten)= 2970.141 E(kin)= 2164.936 temperature= 3153.243 |
| E(poten)= 805.2044877 grad= 11.6233632 ANGL= 39.4509063 |
| BOND= 2.5819508 CDIH= 86.8937324 HBDA= 5.4398840 |
| IMPR= 329.0240853 VDW= 0.0000000 eefxpot= -110.1048536 |
| hbond= 2.1264619 noe= 438.5928049 tDB= 11.1995156 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step= 62 ---- time= 0.40604 ---- delta_t= 0.0076065 --*
| E(kin)+E(poten)= 3111.573 E(kin)= 2149.865 temperature= 3131.291 |
| E(poten)= 961.7084212 grad= 12.7625239 ANGL= 38.3592920 |
| BOND= 3.1446120 CDIH= 105.3726450 HBDA= 1.1266587 |
| IMPR= 379.3381758 VDW= 0.0000000 eefxpot= -74.4687376 |
| hbond= 14.0747308 noe= 483.6459503 tDB= 11.1150942 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 3125.00
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step= 0 ---- time= 0 ---- delta_t= 0.0076065 --*
| E(kin)+E(poten)= 3119.249 E(kin)= 2149.865 temperature= 3131.291 |
| E(poten)= 969.3845386 grad= 12.8162562 ANGL= 38.4859388 |
| BOND= 3.1446120 CDIH= 105.3726450 HBDA= 1.1266587 |
| IMPR= 382.4931094 VDW= 0.0000000 eefxpot= -75.0880897 |
| hbond= 14.0747308 noe= 488.3801902 tDB= 11.3947434 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step= 70 ---- time= 0.40501 ---- delta_t= 0.0064745 --*
| E(kin)+E(poten)= 3062.317 E(kin)= 2130.633 temperature= 3103.279 |
| E(poten)= 931.6847376 grad= 12.3367661 ANGL= 46.7838947 |
| BOND= 4.3041779 CDIH= 124.3950765 HBDA= 0.1428981 |
| IMPR= 413.9159509 VDW= 0.0000000 eefxpot= -139.1457735 |
| hbond= 8.9013617 noe= 460.9534837 tDB= 11.4336675 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 3112.50
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step= 0 ---- time= 0 ---- delta_t= 0.0064745 --*
| E(kin)+E(poten)= 3069.557 E(kin)= 2130.633 temperature= 3103.279 |
| E(poten)= 938.9243603 grad= 12.3793218 ANGL= 46.9383458 |
| BOND= 4.3041779 CDIH= 124.3950765 HBDA= 0.1428981 |
| IMPR= 417.3584815 VDW= 0.0000000 eefxpot= -140.3030460 |
| hbond= 8.9013617 noe= 465.4657341 tDB= 11.7213306 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step= 70 ---- time= 0.40041 ---- delta_t= 0.0068543 --*
| E(kin)+E(poten)= 3178.199 E(kin)= 2120.444 temperature= 3088.441 |
| E(poten)= 1057.7549402 grad= 14.1947420 ANGL= 46.7056047 |
| BOND= 8.0693903 CDIH= 169.0131623 HBDA= 1.5785912 |
| IMPR= 444.9559548 VDW= 0.0000000 eefxpot= -117.4902390 |
| hbond= 10.2364668 noe= 482.8846356 tDB= 11.8013735 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 3100.00
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step= 0 ---- time= 0 ---- delta_t= 0.0068543 --*
| E(kin)+E(poten)= 3186.101 E(kin)= 2120.444 temperature= 3088.441 |
| E(poten)= 1065.6564611 grad= 14.2394231 ANGL= 46.8597961 |
| BOND= 8.0693903 CDIH= 169.0131623 HBDA= 1.5785912 |
| IMPR= 448.6567532 VDW= 0.0000000 eefxpot= -118.4674317 |
| hbond= 10.2364668 noe= 487.6114448 tDB= 12.0982882 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step= 66 ---- time= 0.40611 ---- delta_t= 0.0064451 --*
| E(kin)+E(poten)= 3007.830 E(kin)= 2146.085 temperature= 3125.786 |
| E(poten)= 861.7448056 grad= 13.1583696 ANGL= 45.9732649 |
| BOND= 1.6556548 CDIH= 140.5772943 HBDA= 0.8950756 |
| IMPR= 337.9804044 VDW= 0.0000000 eefxpot= -129.7105664 |
| hbond= 7.0018787 noe= 445.3568638 tDB= 12.0149356 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 3087.50
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step= 0 ---- time= 0 ---- delta_t= 0.0064451 --*
| E(kin)+E(poten)= 3014.376 E(kin)= 2146.085 temperature= 3125.786 |
| E(poten)= 868.2904626 grad= 13.2017849 ANGL= 46.1250459 |
| BOND= 1.6556548 CDIH= 140.5772943 HBDA= 0.8950756 |
| IMPR= 340.7913525 VDW= 0.0000000 eefxpot= -130.7893558 |
| hbond= 7.0018787 noe= 449.7162934 tDB= 12.3172233 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step= 60 ---- time= 0.40428 ---- delta_t= 0.0068813 --*
| E(kin)+E(poten)= 3077.404 E(kin)= 2108.005 temperature= 3070.322 |
| E(poten)= 969.3988314 grad= 12.7891766 ANGL= 61.4951313 |
| BOND= 8.6524319 CDIH= 84.9128006 HBDA= 1.6942523 |
| IMPR= 461.7362891 VDW= 0.0000000 eefxpot= -141.3275532 |
| hbond= 6.0858764 noe= 473.7307705 tDB= 12.4188325 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 3075.00
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step= 0 ---- time= 0 ---- delta_t= 0.0068813 --*
| E(kin)+E(poten)= 3085.221 E(kin)= 2108.005 temperature= 3070.322 |
| E(poten)= 977.2164576 grad= 12.8429138 ANGL= 61.6981517 |
| BOND= 8.6524319 CDIH= 84.9128006 HBDA= 1.6942523 |
| IMPR= 465.5764447 VDW= 0.0000000 eefxpot= -142.5029423 |
| hbond= 6.0858764 noe= 478.3681599 tDB= 12.7312825 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step= 61 ---- time= 0.40294 ---- delta_t= 0.0071477 --*
| E(kin)+E(poten)= 2940.667 E(kin)= 2096.736 temperature= 3053.909 |
| E(poten)= 843.9311310 grad= 12.2893943 ANGL= 67.5515381 |
| BOND= 3.1424437 CDIH= 100.7784744 HBDA= 1.9469281 |
| IMPR= 352.0440526 VDW= 0.0000000 eefxpot= -110.1450457 |
| hbond= 4.8105482 noe= 411.1039159 tDB= 12.6982756 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 3062.50
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step= 0 ---- time= 0 ---- delta_t= 0.0071477 --*
| E(kin)+E(poten)= 2947.246 E(kin)= 2096.736 temperature= 3053.909 |
| E(poten)= 850.5097852 grad= 12.3348399 ANGL= 67.7745590 |
| BOND= 3.1424437 CDIH= 100.7784744 HBDA= 1.9469281 |
| IMPR= 354.9722123 VDW= 0.0000000 eefxpot= -111.0611875 |
| hbond= 4.8105482 noe= 415.1280518 tDB= 13.0177552 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step= 59 ---- time= 0.40148 ---- delta_t= 0.0078004 --*
| E(kin)+E(poten)= 2809.660 E(kin)= 2132.214 temperature= 3105.582 |
| E(poten)= 677.4466625 grad= 11.5002578 ANGL= 43.2901834 |
| BOND= 7.5003481 CDIH= 100.6997330 HBDA= 1.5204326 |
| IMPR= 282.6717044 VDW= 0.0000000 eefxpot= -156.2908114 |
| hbond= 0.9821226 noe= 384.1689056 tDB= 12.9040442 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 3050.00
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step= 0 ---- time= 0 ---- delta_t= 0.0078004 --*
| E(kin)+E(poten)= 2814.940 E(kin)= 2132.214 temperature= 3105.582 |
| E(poten)= 682.7259976 grad= 11.5366654 ANGL= 43.4331079 |
| BOND= 7.5003481 CDIH= 100.6997330 HBDA= 1.5204326 |
| IMPR= 285.0227081 VDW= 0.0000000 eefxpot= -157.5906948 |
| hbond= 0.9821226 noe= 387.9295386 tDB= 13.2287016 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step= 61 ---- time= 0.4044 ---- delta_t= 0.0067514 --*
| E(kin)+E(poten)= 2837.381 E(kin)= 2119.685 temperature= 3087.335 |
| E(poten)= 717.6960687 grad= 11.9239538 ANGL= 37.6187340 |
| BOND= 6.5173370 CDIH= 112.1482683 HBDA= 2.2955306 |
| IMPR= 316.2970163 VDW= 0.0000000 eefxpot= -165.7607703 |
| hbond= 1.4799894 noe= 393.6912065 tDB= 13.4087568 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 3037.50
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step= 0 ---- time= 0 ---- delta_t= 0.0067514 --*
| E(kin)+E(poten)= 2842.948 E(kin)= 2119.685 temperature= 3087.335 |
| E(poten)= 723.2632279 grad= 11.9607341 ANGL= 37.7429261 |
| BOND= 6.5173370 CDIH= 112.1482683 HBDA= 2.2955306 |
| IMPR= 318.9275821 VDW= 0.0000000 eefxpot= -167.1393625 |
| hbond= 1.4799894 noe= 397.5448440 tDB= 13.7461129 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step= 60 ---- time= 0.40309 ---- delta_t= 0.0070387 --*
| E(kin)+E(poten)= 2846.900 E(kin)= 2079.357 temperature= 3028.596 |
| E(poten)= 767.5434666 grad= 11.4369363 ANGL= 43.8808367 |
| BOND= 3.6024884 CDIH= 80.8432516 HBDA= 1.7248725 |
| IMPR= 260.5856252 VDW= 0.0000000 eefxpot= -96.1929415 |
| hbond= 2.7793681 noe= 456.5687483 tDB= 13.7512174 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 3025.00
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step= 0 ---- time= 0 ---- delta_t= 0.0070387 --*
| E(kin)+E(poten)= 2853.228 E(kin)= 2079.357 temperature= 3028.596 |
| E(poten)= 773.8708751 grad= 11.4826968 ANGL= 44.0257110 |
| BOND= 3.6024884 CDIH= 80.8432516 HBDA= 1.7248725 |
| IMPR= 262.7530067 VDW= 0.0000000 eefxpot= -96.9930118 |
| hbond= 2.7793681 noe= 461.0380013 tDB= 14.0971873 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step= 62 ---- time= 0.40371 ---- delta_t= 0.0066522 --*
| E(kin)+E(poten)= 2848.067 E(kin)= 2062.752 temperature= 3004.412 |
| E(poten)= 785.3143477 grad= 11.8698017 ANGL= 72.8135312 |
| BOND= 4.8740287 CDIH= 76.1640309 HBDA= 0.1771886 |
| IMPR= 326.8967902 VDW= 0.0000000 eefxpot= -156.6876135 |
| hbond= 5.3498127 noe= 441.7290242 tDB= 13.9975545 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 3012.50
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step= 0 ---- time= 0 ---- delta_t= 0.0066522 --*
| E(kin)+E(poten)= 2854.399 E(kin)= 2062.752 temperature= 3004.412 |
| E(poten)= 791.6464985 grad= 11.9191143 ANGL= 73.0539238 |
| BOND= 4.8740287 CDIH= 76.1640309 HBDA= 0.1771886 |
| IMPR= 329.6154696 VDW= 0.0000000 eefxpot= -157.9907262 |
| hbond= 5.3498127 noe= 446.0530448 tDB= 14.3497255 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step= 65 ---- time= 0.40584 ---- delta_t= 0.0066569 --*
| E(kin)+E(poten)= 2832.200 E(kin)= 2069.500 temperature= 3014.239 |
| E(poten)= 762.7004293 grad= 11.7600006 ANGL= 66.7834983 |
| BOND= 4.3327593 CDIH= 93.1149152 HBDA= 4.1923041 |
| IMPR= 281.4312886 VDW= 0.0000000 eefxpot= -153.5535252 |
| hbond= 7.3049495 noe= 444.8331998 tDB= 14.2610397 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 3000.00
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step= 0 ---- time= 0 ---- delta_t= 0.0066569 --*
| E(kin)+E(poten)= 2838.197 E(kin)= 2069.500 temperature= 3014.239 |
| E(poten)= 768.6978148 grad= 11.8023150 ANGL= 67.0039768 |
| BOND= 4.3327593 CDIH= 93.1149152 HBDA= 4.1923041 |
| IMPR= 283.7721026 VDW= 0.0000000 eefxpot= -154.8307117 |
| hbond= 7.3049495 noe= 449.1876836 tDB= 14.6198354 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step= 64 ---- time= 0.40493 ---- delta_t= 0.0076381 --*
| E(kin)+E(poten)= 2853.323 E(kin)= 2054.348 temperature= 2992.171 |
| E(poten)= 798.9746302 grad= 11.7376088 ANGL= 40.3810868 |
| BOND= 5.3805839 CDIH= 94.9465136 HBDA= 8.6607511 |
| IMPR= 323.8161536 VDW= 0.0000000 eefxpot= -132.7803448 |
| hbond= 2.2755898 noe= 441.5258296 tDB= 14.7684665 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 2987.50
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step= 0 ---- time= 0 ---- delta_t= 0.0076381 --*
| E(kin)+E(poten)= 2859.739 E(kin)= 2054.348 temperature= 2992.171 |
| E(poten)= 805.3903092 grad= 11.7815847 ANGL= 40.5144044 |
| BOND= 5.3805839 CDIH= 94.9465136 HBDA= 8.6607511 |
| IMPR= 326.5093749 VDW= 0.0000000 eefxpot= -133.8846963 |
| hbond= 2.2755898 noe= 445.8477550 tDB= 15.1400328 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step= 60 ---- time= 0.40781 ---- delta_t= 0.0076301 --*
| E(kin)+E(poten)= 2876.887 E(kin)= 2037.220 temperature= 2967.224 |
| E(poten)= 839.6668380 grad= 12.7212410 ANGL= 57.0615109 |
| BOND= 6.3716757 CDIH= 116.0536246 HBDA= 0.9961939 |
| IMPR= 376.1323505 VDW= 0.0000000 eefxpot= -134.9851278 |
| hbond= 5.7458612 noe= 397.0223318 tDB= 15.2684172 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 2975.00
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step= 0 ---- time= 0 ---- delta_t= 0.0076301 --*
| E(kin)+E(poten)= 2883.351 E(kin)= 2037.220 temperature= 2967.224 |
| E(poten)= 846.1313925 grad= 12.7692464 ANGL= 57.2498893 |
| BOND= 6.3716757 CDIH= 116.0536246 HBDA= 0.9961939 |
| IMPR= 379.2605999 VDW= 0.0000000 eefxpot= -136.1077836 |
| hbond= 5.7458612 noe= 400.9087708 tDB= 15.6525607 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step= 60 ---- time= 0.40275 ---- delta_t= 0.0063883 --*
| E(kin)+E(poten)= 2784.580 E(kin)= 2024.233 temperature= 2948.308 |
| E(poten)= 760.3468093 grad= 12.7293655 ANGL= 64.8465901 |
| BOND= 7.8494380 CDIH= 103.4243018 HBDA= 1.7635052 |
| IMPR= 333.1259195 VDW= 0.0000000 eefxpot= -179.1400511 |
| hbond= 3.0525302 noe= 409.8799105 tDB= 15.5446649 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 2962.50
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step= 0 ---- time= 0 ---- delta_t= 0.0063883 --*
| E(kin)+E(poten)= 2790.478 E(kin)= 2024.233 temperature= 2948.308 |
| E(poten)= 766.2448659 grad= 12.7761824 ANGL= 65.0606850 |
| BOND= 7.8494380 CDIH= 103.4243018 HBDA= 1.7635052 |
| IMPR= 335.8964561 VDW= 0.0000000 eefxpot= -180.6299203 |
| hbond= 3.0525302 noe= 413.8921126 tDB= 15.9357573 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step= 63 ---- time= 0.40038 ---- delta_t= 0.0064238 --*
| E(kin)+E(poten)= 3006.450 E(kin)= 2034.461 temperature= 2963.205 |
| E(poten)= 971.9888981 grad= 13.2984401 ANGL= 51.9616474 |
| BOND= 7.6339491 CDIH= 113.9285706 HBDA= 2.4490562 |
| IMPR= 440.2996561 VDW= 0.0000000 eefxpot= -128.0051839 |
| hbond= 6.4983915 noe= 461.3557876 tDB= 15.8670236 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 2950.00
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step= 0 ---- time= 0 ---- delta_t= 0.0064238 --*
| E(kin)+E(poten)= 3014.134 E(kin)= 2034.461 temperature= 2963.205 |
| E(poten)= 979.6731677 grad= 13.3509236 ANGL= 52.1331898 |
| BOND= 7.6339491 CDIH= 113.9285706 HBDA= 2.4490562 |
| IMPR= 443.9618584 VDW= 0.0000000 eefxpot= -129.0698699 |
| hbond= 6.4983915 noe= 465.8717951 tDB= 16.2662270 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step= 59 ---- time= 0.40114 ---- delta_t= 0.0069992 --*
| E(kin)+E(poten)= 2837.690 E(kin)= 2052.857 temperature= 2989.999 |
| E(poten)= 784.8330810 grad= 12.3222222 ANGL= 37.5493965 |
| BOND= 3.1904779 CDIH= 115.3982003 HBDA= 0.0000000 |
| IMPR= 288.3329147 VDW= 0.0000000 eefxpot= -107.0448081 |
| hbond= 3.2531675 noe= 427.6117284 tDB= 16.5420038 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 2937.50
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step= 0 ---- time= 0 ---- delta_t= 0.0069992 --*
| E(kin)+E(poten)= 2843.924 E(kin)= 2052.857 temperature= 2989.999 |
| E(poten)= 791.0668004 grad= 12.3653629 ANGL= 37.6733656 |
| BOND= 3.1904779 CDIH= 115.3982003 HBDA= 0.0000000 |
| IMPR= 290.7309742 VDW= 0.0000000 eefxpot= -107.9350978 |
| hbond= 3.2531675 noe= 431.7975239 tDB= 16.9581889 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step= 69 ---- time= 0.40247 ---- delta_t= 0.00636 --*
| E(kin)+E(poten)= 2755.470 E(kin)= 1999.766 temperature= 2912.672 |
| E(poten)= 755.7039572 grad= 13.5043427 ANGL= 53.5985866 |
| BOND= 1.9702452 CDIH= 150.4780311 HBDA= 2.0485212 |
| IMPR= 306.2899390 VDW= 0.0000000 eefxpot= -192.4688180 |
| hbond= 22.9186678 noe= 394.0575583 tDB= 16.8112259 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 2925.00
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step= 0 ---- time= 0 ---- delta_t= 0.00636 --*
| E(kin)+E(poten)= 2760.874 E(kin)= 1999.766 temperature= 2912.672 |
| E(poten)= 761.1079128 grad= 13.5462711 ANGL= 53.7755373 |
| BOND= 1.9702452 CDIH= 150.4780311 HBDA= 2.0485212 |
| IMPR= 308.8372228 VDW= 0.0000000 eefxpot= -194.0694998 |
| hbond= 22.9186678 noe= 397.9150023 tDB= 17.2341847 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step= 72 ---- time= 0.40411 ---- delta_t= 0.0066037 --*
| E(kin)+E(poten)= 2598.482 E(kin)= 1991.104 temperature= 2900.055 |
| E(poten)= 607.3776274 grad= 12.5598672 ANGL= 52.3897898 |
| BOND= 4.1813886 CDIH= 121.0265198 HBDA= 1.4209978 |
| IMPR= 368.5423116 VDW= 0.0000000 eefxpot= -240.7172324 |
| hbond= 4.1963569 noe= 279.4453164 tDB= 16.8921790 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 2912.50
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step= 0 ---- time= 0 ---- delta_t= 0.0066037 --*
| E(kin)+E(poten)= 2602.878 E(kin)= 1991.104 temperature= 2900.055 |
| E(poten)= 611.7741977 grad= 12.6045131 ANGL= 52.5627546 |
| BOND= 4.1813886 CDIH= 121.0265198 HBDA= 1.4209978 |
| IMPR= 371.6077234 VDW= 0.0000000 eefxpot= -242.7194379 |
| hbond= 4.1963569 noe= 282.1807198 tDB= 17.3171747 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step= 70 ---- time= 0.40567 ---- delta_t= 0.0067282 --*
| E(kin)+E(poten)= 2700.015 E(kin)= 2010.800 temperature= 2928.743 |
| E(poten)= 689.2153029 grad= 13.6058794 ANGL= 47.1739339 |
| BOND= 5.1336321 CDIH= 179.0477838 HBDA= 2.0120011 |
| IMPR= 320.8729735 VDW= 0.0000000 eefxpot= -189.6868093 |
| hbond= 2.9359109 noe= 304.2644098 tDB= 17.4614670 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 2900.00
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step= 0 ---- time= 0 ---- delta_t= 0.0067282 --*
| E(kin)+E(poten)= 2704.680 E(kin)= 2010.800 temperature= 2928.743 |
| E(poten)= 693.8797730 grad= 13.6470721 ANGL= 47.3296813 |
| BOND= 5.1336321 CDIH= 179.0477838 HBDA= 2.0120011 |
| IMPR= 323.5416121 VDW= 0.0000000 eefxpot= -191.2643978 |
| hbond= 2.9359109 noe= 307.2427621 tDB= 17.9007874 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step= 71 ---- time= 0.40495 ---- delta_t= 0.0056508 --*
| E(kin)+E(poten)= 2674.689 E(kin)= 2006.097 temperature= 2921.893 |
| E(poten)= 668.5918766 grad= 12.1774362 ANGL= 38.7576212 |
| BOND= 3.5490368 CDIH= 133.3207126 HBDA= 0.3354097 |
| IMPR= 328.7525469 VDW= 0.0000000 eefxpot= -187.1684872 |
| hbond= 1.3714897 noe= 332.0276611 tDB= 17.6458857 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 2887.50
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step= 0 ---- time= 0 ---- delta_t= 0.0056508 --*
| E(kin)+E(poten)= 2679.689 E(kin)= 2006.097 temperature= 2921.893 |
| E(poten)= 673.5914354 grad= 12.2202859 ANGL= 38.8855741 |
| BOND= 3.5490368 CDIH= 133.3207126 HBDA= 0.3354097 |
| IMPR= 331.4866988 VDW= 0.0000000 eefxpot= -188.7251202 |
| hbond= 1.3714897 noe= 335.2777888 tDB= 18.0898451 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step= 70 ---- time= 0.4018 ---- delta_t= 0.0065232 --*
| E(kin)+E(poten)= 2722.640 E(kin)= 1964.607 temperature= 2861.462 |
| E(poten)= 758.0330744 grad= 13.8574057 ANGL= 55.4912529 |
| BOND= 4.4861455 CDIH= 130.3173115 HBDA= 1.2709552 |
| IMPR= 414.8702853 VDW= 0.0000000 eefxpot= -191.0071717 |
| hbond= 0.3926907 noe= 323.9653791 tDB= 18.2462259 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 2875.00
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step= 0 ---- time= 0 ---- delta_t= 0.0065232 --*
| E(kin)+E(poten)= 2728.316 E(kin)= 1964.607 temperature= 2861.462 |
| E(poten)= 763.7086246 grad= 13.9084848 ANGL= 55.6744488 |
| BOND= 4.4861455 CDIH= 130.3173115 HBDA= 1.2709552 |
| IMPR= 418.3209507 VDW= 0.0000000 eefxpot= -192.5958655 |
| hbond= 0.3926907 noe= 327.1367000 tDB= 18.7052877 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step= 65 ---- time= 0.4002 ---- delta_t= 0.007557 --*
| E(kin)+E(poten)= 2796.891 E(kin)= 1984.073 temperature= 2889.814 |
| E(poten)= 812.8179788 grad= 13.8169884 ANGL= 51.2590710 |
| BOND= 7.9065997 CDIH= 143.5592351 HBDA= 1.0779426 |
| IMPR= 374.1693032 VDW= 0.0000000 eefxpot= -165.1290783 |
| hbond= 10.1353670 noe= 370.9052904 tDB= 18.9342480 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 2862.50
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step= 0 ---- time= 0 ---- delta_t= 0.007557 --*
| E(kin)+E(poten)= 2802.906 E(kin)= 1984.073 temperature= 2889.814 |
| E(poten)= 818.8327583 grad= 13.8639743 ANGL= 51.4283033 |
| BOND= 7.9065997 CDIH= 143.5592351 HBDA= 1.0779426 |
| IMPR= 377.2812396 VDW= 0.0000000 eefxpot= -166.5024437 |
| hbond= 10.1353670 noe= 374.5358937 tDB= 19.4106210 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step= 60 ---- time= 0.40503 ---- delta_t= 0.0069848 --*
| E(kin)+E(poten)= 2681.537 E(kin)= 1980.906 temperature= 2885.202 |
| E(poten)= 700.6309553 grad= 12.5656013 ANGL= 30.3921423 |
| BOND= 8.4409608 CDIH= 111.4079321 HBDA= 0.1050320 |
| IMPR= 347.5245815 VDW= 0.0000000 eefxpot= -213.2932959 |
| hbond= 1.8493715 noe= 394.7855478 tDB= 19.4186832 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 2850.00
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step= 0 ---- time= 0 ---- delta_t= 0.0069848 --*
| E(kin)+E(poten)= 2687.107 E(kin)= 1980.906 temperature= 2885.202 |
| E(poten)= 706.2007631 grad= 12.6078585 ANGL= 30.4924796 |
| BOND= 8.4409608 CDIH= 111.4079321 HBDA= 0.1050320 |
| IMPR= 350.4149932 VDW= 0.0000000 eefxpot= -215.0672868 |
| hbond= 1.8493715 noe= 398.6500372 tDB= 19.9072435 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step= 72 ---- time= 0.40178 ---- delta_t= 0.0062514 --*
| E(kin)+E(poten)= 2742.394 E(kin)= 1967.345 temperature= 2865.450 |
| E(poten)= 775.0491301 grad= 13.7359321 ANGL= 67.2566077 |
| BOND= 10.0872442 CDIH= 155.4579279 HBDA= 0.4478459 |
| IMPR= 319.9969897 VDW= 0.0000000 eefxpot= -192.3700873 |
| hbond= 10.7978131 noe= 383.4958062 tDB= 19.8789827 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 2837.50
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step= 0 ---- time= 0 ---- delta_t= 0.0062514 --*
| E(kin)+E(poten)= 2747.932 E(kin)= 1967.345 temperature= 2865.450 |
| E(poten)= 780.5867487 grad= 13.7746048 ANGL= 67.4786561 |
| BOND= 10.0872442 CDIH= 155.4579279 HBDA= 0.4478459 |
| IMPR= 322.6583390 VDW= 0.0000000 eefxpot= -193.9699898 |
| hbond= 10.7978131 noe= 387.2497874 tDB= 20.3791249 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step= 65 ---- time= 0.40467 ---- delta_t= 0.0063133 --*
| E(kin)+E(poten)= 2620.591 E(kin)= 1946.829 temperature= 2835.568 |
| E(poten)= 673.7620059 grad= 13.1370369 ANGL= 63.7554695 |
| BOND= 8.5850671 CDIH= 107.7747556 HBDA= 1.6589476 |
| IMPR= 263.4521741 VDW= 0.0000000 eefxpot= -145.8361599 |
| hbond= 10.4153931 noe= 343.7701893 tDB= 20.1861697 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 2825.00
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step= 0 ---- time= 0 ---- delta_t= 0.0063133 --*
| E(kin)+E(poten)= 2625.652 E(kin)= 1946.829 temperature= 2835.568 |
| E(poten)= 678.8236967 grad= 13.1798637 ANGL= 63.9659488 |
| BOND= 8.5850671 CDIH= 107.7747556 HBDA= 1.6589476 |
| IMPR= 265.6433528 VDW= 0.0000000 eefxpot= -147.0491053 |
| hbond= 10.4153931 noe= 347.1352984 tDB= 20.6940386 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step= 66 ---- time= 0.40172 ---- delta_t= 0.0072933 --*
| E(kin)+E(poten)= 2608.016 E(kin)= 1908.634 temperature= 2779.937 |
| E(poten)= 699.3823609 grad= 13.9642464 ANGL= 67.2434620 |
| BOND= 3.7499512 CDIH= 121.7515179 HBDA= 2.3710215 |
| IMPR= 297.1492834 VDW= 0.0000000 eefxpot= -150.7246110 |
| hbond= 2.9162455 noe= 334.0731434 tDB= 20.8523468 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 2812.50
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step= 0 ---- time= 0 ---- delta_t= 0.0072933 --*
| E(kin)+E(poten)= 2613.251 E(kin)= 1908.634 temperature= 2779.937 |
| E(poten)= 704.6169871 grad= 14.0165605 ANGL= 67.4654717 |
| BOND= 3.7499512 CDIH= 121.7515179 HBDA= 2.3710215 |
| IMPR= 299.6206701 VDW= 0.0000000 eefxpot= -151.9781856 |
| hbond= 2.9162455 noe= 337.3433148 tDB= 21.3769800 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step= 61 ---- time= 0.40403 ---- delta_t= 0.0073209 --*
| E(kin)+E(poten)= 2595.017 E(kin)= 1923.873 temperature= 2802.133 |
| E(poten)= 671.1444335 grad= 13.3978034 ANGL= 68.0287385 |
| BOND= 13.2881317 CDIH= 92.4475572 HBDA= 4.0420494 |
| IMPR= 302.6084087 VDW= 0.0000000 eefxpot= -232.9886364 |
| hbond= 18.5459503 noe= 383.8982161 tDB= 21.2740180 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 2800.00
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step= 0 ---- time= 0 ---- delta_t= 0.0073209 --*
| E(kin)+E(poten)= 2600.114 E(kin)= 1923.873 temperature= 2802.133 |
| E(poten)= 676.2411864 grad= 13.4428915 ANGL= 68.2533253 |
| BOND= 13.2881317 CDIH= 92.4475572 HBDA= 4.0420494 |
| IMPR= 305.1253547 VDW= 0.0000000 eefxpot= -234.9265198 |
| hbond= 18.5459503 noe= 387.6560817 tDB= 21.8092559 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step= 62 ---- time= 0.40083 ---- delta_t= 0.0068288 --*
| E(kin)+E(poten)= 2762.372 E(kin)= 1968.053 temperature= 2866.482 |
| E(poten)= 794.3193090 grad= 13.9446135 ANGL= 36.8942422 |
| BOND= 8.7235675 CDIH= 157.7547557 HBDA= 0.0340381 |
| IMPR= 373.0580978 VDW= 0.0000000 eefxpot= -171.0062178 |
| hbond= 8.1512218 noe= 358.6750646 tDB= 22.0345392 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 2787.50
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step= 0 ---- time= 0 ---- delta_t= 0.0068288 --*
| E(kin)+E(poten)= 2768.240 E(kin)= 1968.053 temperature= 2866.482 |
| E(poten)= 800.1869388 grad= 13.9897587 ANGL= 37.0160487 |
| BOND= 8.7235675 CDIH= 157.7547557 HBDA= 0.0340381 |
| IMPR= 376.1607511 VDW= 0.0000000 eefxpot= -172.4284440 |
| hbond= 8.1512218 noe= 362.1860842 tDB= 22.5889157 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step= 62 ---- time= 0.40189 ---- delta_t= 0.0067456 --*
| E(kin)+E(poten)= 2632.253 E(kin)= 1920.501 temperature= 2797.222 |
| E(poten)= 711.7514518 grad= 13.5336634 ANGL= 60.0577791 |
| BOND= 3.0512680 CDIH= 156.0578889 HBDA= 2.2115899 |
| IMPR= 327.8885769 VDW= 0.0000000 eefxpot= -225.8316321 |
| hbond= 5.1453417 noe= 360.7626148 tDB= 22.4080247 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 2775.00
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step= 0 ---- time= 0 ---- delta_t= 0.0067456 --*
| E(kin)+E(poten)= 2637.395 E(kin)= 1920.501 temperature= 2797.222 |
| E(poten)= 716.8937337 grad= 13.5768707 ANGL= 60.2560547 |
| BOND= 3.0512680 CDIH= 156.0578889 HBDA= 2.2115899 |
| IMPR= 330.6157704 VDW= 0.0000000 eefxpot= -227.7099731 |
| hbond= 5.1453417 noe= 364.2939991 tDB= 22.9717943 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step= 61 ---- time= 0.40499 ---- delta_t= 0.0064766 --*
| E(kin)+E(poten)= 2618.877 E(kin)= 1916.682 temperature= 2791.659 |
| E(poten)= 702.1952474 grad= 11.9410442 ANGL= 37.5382804 |
| BOND= 9.5161058 CDIH= 84.9180297 HBDA= 0.6896801 |
| IMPR= 327.4936791 VDW= 0.0000000 eefxpot= -221.2344375 |
| hbond= 12.3543758 noe= 427.8831908 tDB= 23.0363432 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 2762.50
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step= 0 ---- time= 0 ---- delta_t= 0.0064766 --*
| E(kin)+E(poten)= 2624.653 E(kin)= 1916.682 temperature= 2791.659 |
| E(poten)= 707.9710421 grad= 11.9888390 ANGL= 37.6622128 |
| BOND= 9.5161058 CDIH= 84.9180297 HBDA= 0.6896801 |
| IMPR= 330.2174014 VDW= 0.0000000 eefxpot= -223.0744155 |
| hbond= 12.3543758 noe= 432.0717294 tDB= 23.6159226 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step= 65 ---- time= 0.4024 ---- delta_t= 0.0072954 --*
| E(kin)+E(poten)= 2637.851 E(kin)= 1907.279 temperature= 2777.963 |
| E(poten)= 730.5717694 grad= 13.1228164 ANGL= 55.2598277 |
| BOND= 6.2078842 CDIH= 107.3054296 HBDA= 0.0109933 |
| IMPR= 293.8512868 VDW= 0.0000000 eefxpot= -208.9438121 |
| hbond= 26.9096523 noe= 426.6483773 tDB= 23.3221303 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 2750.00
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step= 0 ---- time= 0 ---- delta_t= 0.0072954 --*
| E(kin)+E(poten)= 2643.502 E(kin)= 1907.279 temperature= 2777.963 |
| E(poten)= 736.2234497 grad= 13.1694265 ANGL= 55.4422588 |
| BOND= 6.2078842 CDIH= 107.3054296 HBDA= 0.0109933 |
| IMPR= 296.2952406 VDW= 0.0000000 eefxpot= -210.6815926 |
| hbond= 26.9096523 noe= 430.8246854 tDB= 23.9088980 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step= 61 ---- time= 0.40093 ---- delta_t= 0.0062366 --*
| E(kin)+E(poten)= 2604.848 E(kin)= 1913.775 temperature= 2787.425 |
| E(poten)= 691.0735803 grad= 11.6892032 ANGL= 53.9715017 |
| BOND= 8.5983859 CDIH= 79.1831193 HBDA= 4.3316351 |
| IMPR= 304.3265371 VDW= 0.0000000 eefxpot= -216.4080513 |
| hbond= 1.4264439 noe= 431.5785227 tDB= 24.0654859 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 2737.50
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step= 0 ---- time= 0 ---- delta_t= 0.0062366 --*
| E(kin)+E(poten)= 2610.588 E(kin)= 1913.775 temperature= 2787.425 |
| E(poten)= 696.8131019 grad= 11.7377304 ANGL= 54.1496912 |
| BOND= 8.5983859 CDIH= 79.1831193 HBDA= 4.3316351 |
| IMPR= 306.8576574 VDW= 0.0000000 eefxpot= -218.2079431 |
| hbond= 1.4264439 noe= 435.8031541 tDB= 24.6709579 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step= 61 ---- time= 0.40282 ---- delta_t= 0.0067717 --*
| E(kin)+E(poten)= 2534.710 E(kin)= 1887.896 temperature= 2749.733 |
| E(poten)= 646.8138186 grad= 12.7476121 ANGL= 74.3095843 |
| BOND= 4.9349161 CDIH= 93.0017908 HBDA= 0.0859852 |
| IMPR= 265.4938615 VDW= 0.0000000 eefxpot= -206.4828453 |
| hbond= 11.5439295 noe= 379.0935653 tDB= 24.8330312 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 2725.00
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step= 0 ---- time= 0 ---- delta_t= 0.0067717 --*
| E(kin)+E(poten)= 2539.782 E(kin)= 1887.896 temperature= 2749.733 |
| E(poten)= 651.8856347 grad= 12.7977458 ANGL= 74.5549190 |
| BOND= 4.9349161 CDIH= 93.0017908 HBDA= 0.0859852 |
| IMPR= 267.7020534 VDW= 0.0000000 eefxpot= -208.2002249 |
| hbond= 11.5439295 noe= 382.8044522 tDB= 25.4578135 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step= 58 ---- time= 0.40415 ---- delta_t= 0.0057267 --*
| E(kin)+E(poten)= 2468.871 E(kin)= 1858.780 temperature= 2707.325 |
| E(poten)= 610.0908171 grad= 12.5975832 ANGL= 51.3030442 |
| BOND= 6.3538290 CDIH= 96.8303367 HBDA= 0.2844578 |
| IMPR= 349.2709574 VDW= 0.0000000 eefxpot= -214.4041630 |
| hbond= 3.8689441 noe= 291.3156785 tDB= 25.2677324 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 2712.50
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step= 0 ---- time= 0 ---- delta_t= 0.0057267 --*
| E(kin)+E(poten)= 2473.649 E(kin)= 1858.780 temperature= 2707.325 |
| E(poten)= 614.8692047 grad= 12.6477934 ANGL= 51.4724086 |
| BOND= 6.3538290 CDIH= 96.8303367 HBDA= 0.2844578 |
| IMPR= 352.1758117 VDW= 0.0000000 eefxpot= -216.1873426 |
| hbond= 3.8689441 noe= 294.1673072 tDB= 25.9034523 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step= 72 ---- time= 0.40507 ---- delta_t= 0.0063998 --*
| E(kin)+E(poten)= 2521.214 E(kin)= 1842.904 temperature= 2684.201 |
| E(poten)= 678.3103956 grad= 13.7658888 ANGL= 73.6845787 |
| BOND= 5.0395126 CDIH= 90.6266213 HBDA= 0.5749669 |
| IMPR= 281.8193376 VDW= 0.0000000 eefxpot= -151.3500251 |
| hbond= 2.8065298 noe= 348.9936590 tDB= 26.1152147 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 2700.00
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step= 0 ---- time= 0 ---- delta_t= 0.0063998 --*
| E(kin)+E(poten)= 2526.616 E(kin)= 1842.904 temperature= 2684.201 |
| E(poten)= 683.7121089 grad= 13.8245585 ANGL= 73.9278530 |
| BOND= 5.0395126 CDIH= 90.6266213 HBDA= 0.5749669 |
| IMPR= 284.1632705 VDW= 0.0000000 eefxpot= -152.6088255 |
| hbond= 2.8065298 noe= 352.4099256 tDB= 26.7722547 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step= 62 ---- time= 0.40275 ---- delta_t= 0.0067933 --*
| E(kin)+E(poten)= 2470.930 E(kin)= 1875.325 temperature= 2731.422 |
| E(poten)= 595.6056798 grad= 12.4048492 ANGL= 44.7835401 |
| BOND= 2.9704415 CDIH= 123.4714830 HBDA= 2.2316284 |
| IMPR= 321.8492969 VDW= 0.0000000 eefxpot= -267.6632374 |
| hbond= 1.1054319 noe= 340.1999964 tDB= 26.6570989 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 2687.50
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step= 0 ---- time= 0 ---- delta_t= 0.0067933 --*
| E(kin)+E(poten)= 2475.530 E(kin)= 1875.325 temperature= 2731.422 |
| E(poten)= 600.2049563 grad= 12.4521475 ANGL= 44.9313898 |
| BOND= 2.9704415 CDIH= 123.4714830 HBDA= 2.2316284 |
| IMPR= 324.5260578 VDW= 0.0000000 eefxpot= -269.8893429 |
| hbond= 1.1054319 noe= 343.5300900 tDB= 27.3277768 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step= 69 ---- time= 0.40261 ---- delta_t= 0.0059946 --*
| E(kin)+E(poten)= 2407.936 E(kin)= 1859.218 temperature= 2707.962 |
| E(poten)= 548.7179097 grad= 12.7557289 ANGL= 63.9020625 |
| BOND= 7.8693626 CDIH= 73.1039670 HBDA= 3.5470847 |
| IMPR= 313.2323398 VDW= 0.0000000 eefxpot= -302.2690429 |
| hbond= 7.1002221 noe= 355.0714558 tDB= 27.1604582 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 2675.00
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step= 0 ---- time= 0 ---- delta_t= 0.0059946 --*
| E(kin)+E(poten)= 2412.397 E(kin)= 1859.218 temperature= 2707.962 |
| E(poten)= 553.1791236 grad= 12.8074070 ANGL= 64.1130327 |
| BOND= 7.8693626 CDIH= 73.1039670 HBDA= 3.5470847 |
| IMPR= 315.8375220 VDW= 0.0000000 eefxpot= -304.7830423 |
| hbond= 7.1002221 noe= 358.5471714 tDB= 27.8438035 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step= 68 ---- time= 0.40178 ---- delta_t= 0.0065811 --*
| E(kin)+E(poten)= 2484.915 E(kin)= 1830.681 temperature= 2666.398 |
| E(poten)= 654.2340190 grad= 13.0638525 ANGL= 80.7157044 |
| BOND= 5.6722588 CDIH= 83.0365636 HBDA= 0.4553732 |
| IMPR= 298.6975054 VDW= 0.0000000 eefxpot= -220.9994257 |
| hbond= 4.8451338 noe= 373.9212220 tDB= 27.8896835 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 2662.50
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step= 0 ---- time= 0 ---- delta_t= 0.0065811 --*
| E(kin)+E(poten)= 2490.189 E(kin)= 1830.681 temperature= 2666.398 |
| E(poten)= 659.5086530 grad= 13.1187709 ANGL= 80.9821840 |
| BOND= 5.6722588 CDIH= 83.0365636 HBDA= 0.4553732 |
| IMPR= 301.1818847 VDW= 0.0000000 eefxpot= -222.8375609 |
| hbond= 4.8451338 noe= 377.5814567 tDB= 28.5913592 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step= 65 ---- time= 0.40416 ---- delta_t= 0.0065835 --*
| E(kin)+E(poten)= 2409.238 E(kin)= 1861.054 temperature= 2710.637 |
| E(poten)= 548.1842201 grad= 11.5058578 ANGL= 40.2046497 |
| BOND= 6.9902935 CDIH= 98.1741912 HBDA= 1.1695844 |
| IMPR= 310.1217840 VDW= 0.0000000 eefxpot= -249.2401540 |
| hbond= 3.1490174 noe= 308.5803578 tDB= 29.0344962 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 2650.00
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step= 0 ---- time= 0 ---- delta_t= 0.0065835 --*
| E(kin)+E(poten)= 2413.629 E(kin)= 1861.054 temperature= 2710.637 |
| E(poten)= 552.5744660 grad= 11.5527374 ANGL= 40.3373822 |
| BOND= 6.9902935 CDIH= 98.1741912 HBDA= 1.1695844 |
| IMPR= 312.7010936 VDW= 0.0000000 eefxpot= -251.3131058 |
| hbond= 3.1490174 noe= 311.6010245 tDB= 29.7649852 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step= 60 ---- time= 0.40717 ---- delta_t= 0.0080864 --*
| E(kin)+E(poten)= 2352.311 E(kin)= 1852.309 temperature= 2697.900 |
| E(poten)= 500.0013265 grad= 11.8688383 ANGL= 46.1035696 |
| BOND= 2.4447385 CDIH= 131.9540201 HBDA= 1.3371688 |
| IMPR= 261.5665587 VDW= 0.0000000 eefxpot= -283.7249238 |
| hbond= 2.4908462 noe= 308.2898048 tDB= 29.5395437 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 2637.50
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step= 0 ---- time= 0 ---- delta_t= 0.0080864 --*
| E(kin)+E(poten)= 2356.040 E(kin)= 1852.309 temperature= 2697.900 |
| E(poten)= 503.7301839 grad= 11.9081963 ANGL= 46.2557827 |
| BOND= 2.4447385 CDIH= 131.9540201 HBDA= 1.3371688 |
| IMPR= 263.7419574 VDW= 0.0000000 eefxpot= -286.0846094 |
| hbond= 2.4908462 noe= 311.3075412 tDB= 30.2827384 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step= 61 ---- time= 0.4053 ---- delta_t= 0.0067602 --*
| E(kin)+E(poten)= 2343.442 E(kin)= 1799.427 temperature= 2620.877 |
| E(poten)= 544.0146818 grad= 12.3978860 ANGL= 72.3381800 |
| BOND= 8.3683123 CDIH= 73.1883400 HBDA= 0.4231403 |
| IMPR= 289.0174557 VDW= 0.0000000 eefxpot= -284.2426851 |
| hbond= 10.1413207 noe= 344.8070169 tDB= 29.9736009 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 2625.00
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step= 0 ---- time= 0 ---- delta_t= 0.0067602 --*
| E(kin)+E(poten)= 2347.850 E(kin)= 1799.427 temperature= 2620.877 |
| E(poten)= 548.4226404 grad= 12.4469778 ANGL= 72.5769998 |
| BOND= 8.3683123 CDIH= 73.1883400 HBDA= 0.4231403 |
| IMPR= 291.4212425 VDW= 0.0000000 eefxpot= -286.6067596 |
| hbond= 10.1413207 noe= 348.1823246 tDB= 30.7277198 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step= 58 ---- time= 0.40394 ---- delta_t= 0.0077637 --*
| E(kin)+E(poten)= 2329.568 E(kin)= 1799.723 temperature= 2621.308 |
| E(poten)= 529.8444458 grad= 12.7950760 ANGL= 72.9808848 |
| BOND= 3.4205456 CDIH= 88.9639114 HBDA= 4.4842906 |
| IMPR= 291.6886026 VDW= 0.0000000 eefxpot= -282.6535942 |
| hbond= 0.9499660 noe= 319.5386598 tDB= 30.4711792 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 2612.50
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step= 0 ---- time= 0 ---- delta_t= 0.0077637 --*
| E(kin)+E(poten)= 2333.778 E(kin)= 1799.723 temperature= 2621.308 |
| E(poten)= 534.0550076 grad= 12.8458387 ANGL= 73.2218159 |
| BOND= 3.4205456 CDIH= 88.9639114 HBDA= 4.4842906 |
| IMPR= 294.1146868 VDW= 0.0000000 eefxpot= -285.0045308 |
| hbond= 0.9499660 noe= 322.6665088 tDB= 31.2378134 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step= 61 ---- time= 0.40348 ---- delta_t= 0.0073881 --*
| E(kin)+E(poten)= 2257.635 E(kin)= 1812.421 temperature= 2639.803 |
| E(poten)= 445.2133798 grad= 10.9132618 ANGL= 48.7428174 |
| BOND= 15.3542499 CDIH= 50.6453602 HBDA= 0.2796231 |
| IMPR= 286.8469105 VDW= 0.0000000 eefxpot= -261.1484612 |
| hbond= 2.1258219 noe= 271.1974135 tDB= 31.1696446 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 2600.00
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step= 0 ---- time= 0 ---- delta_t= 0.0073881 --*
| E(kin)+E(poten)= 2261.448 E(kin)= 1812.421 temperature= 2639.803 |
| E(poten)= 449.0269761 grad= 10.9606151 ANGL= 48.9037421 |
| BOND= 15.3542499 CDIH= 50.6453602 HBDA= 0.2796231 |
| IMPR= 289.2326401 VDW= 0.0000000 eefxpot= -263.3204547 |
| hbond= 2.1258219 noe= 273.8521368 tDB= 31.9538566 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step= 65 ---- time= 0.40327 ---- delta_t= 0.0072678 --*
| E(kin)+E(poten)= 2384.630 E(kin)= 1753.670 temperature= 2554.231 |
| E(poten)= 630.9602083 grad= 14.7121237 ANGL= 48.9846244 |
| BOND= 4.5176802 CDIH= 138.1749459 HBDA= 0.3247502 |
| IMPR= 336.3100093 VDW= 0.0000000 eefxpot= -231.3224800 |
| hbond= 5.2013035 noe= 296.6178642 tDB= 32.1515107 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 2587.50
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step= 0 ---- time= 0 ---- delta_t= 0.0072678 --*
| E(kin)+E(poten)= 2389.378 E(kin)= 1753.670 temperature= 2554.231 |
| E(poten)= 635.7074878 grad= 14.7730033 ANGL= 49.1463466 |
| BOND= 4.5176802 CDIH= 138.1749459 HBDA= 0.3247502 |
| IMPR= 339.1070261 VDW= 0.0000000 eefxpot= -233.2463385 |
| hbond= 5.2013035 noe= 299.5213737 tDB= 32.9604002 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step= 61 ---- time= 0.40359 ---- delta_t= 0.0068009 --*
| E(kin)+E(poten)= 2304.280 E(kin)= 1715.713 temperature= 2498.946 |
| E(poten)= 588.5673601 grad= 13.7312991 ANGL= 77.0676316 |
| BOND= 4.7694499 CDIH= 77.5828929 HBDA= 0.8289675 |
| IMPR= 291.8677192 VDW= 0.0000000 eefxpot= -221.3107165 |
| hbond= 9.8521174 noe= 314.4697494 tDB= 33.4395488 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 2575.00
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step= 0 ---- time= 0 ---- delta_t= 0.0068009 --*
| E(kin)+E(poten)= 2309.041 E(kin)= 1715.713 temperature= 2498.946 |
| E(poten)= 593.3282529 grad= 13.8004530 ANGL= 77.3220652 |
| BOND= 4.7694499 CDIH= 77.5828929 HBDA= 0.8289675 |
| IMPR= 294.2951869 VDW= 0.0000000 eefxpot= -223.1513607 |
| hbond= 9.8521174 noe= 317.5480494 tDB= 34.2808844 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step= 63 ---- time= 0.40332 ---- delta_t= 0.0072861 --*
| E(kin)+E(poten)= 2252.456 E(kin)= 1776.171 temperature= 2587.004 |
| E(poten)= 476.2848395 grad= 12.3113176 ANGL= 65.0857523 |
| BOND= 4.2810251 CDIH= 86.5695364 HBDA= 0.8088353 |
| IMPR= 288.5400660 VDW= 0.0000000 eefxpot= -339.6795523 |
| hbond= 1.4410154 noe= 335.1218372 tDB= 34.1163241 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 2562.50
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step= 0 ---- time= 0 ---- delta_t= 0.0072861 --*
| E(kin)+E(poten)= 2256.384 E(kin)= 1776.171 temperature= 2587.004 |
| E(poten)= 480.2131591 grad= 12.3591596 ANGL= 65.3006227 |
| BOND= 4.2810251 CDIH= 86.5695364 HBDA= 0.8088353 |
| IMPR= 290.9399159 VDW= 0.0000000 eefxpot= -342.5047404 |
| hbond= 1.4410154 noe= 338.4022786 tDB= 34.9746701 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step= 56 ---- time= 0.40346 ---- delta_t= 0.0078287 --*
| E(kin)+E(poten)= 2204.081 E(kin)= 1774.483 temperature= 2584.546 |
| E(poten)= 429.5975648 grad= 11.8401699 ANGL= 39.4098903 |
| BOND= 9.1585190 CDIH= 74.4626253 HBDA= 3.9615081 |
| IMPR= 274.0135434 VDW= 0.0000000 eefxpot= -340.9108137 |
| hbond= 9.9108643 noe= 324.6989651 tDB= 34.8924630 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 2550.00
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step= 0 ---- time= 0 ---- delta_t= 0.0078287 --*
| E(kin)+E(poten)= 2207.711 E(kin)= 1774.483 temperature= 2584.546 |
| E(poten)= 433.2275860 grad= 11.8894023 ANGL= 39.5400063 |
| BOND= 9.1585190 CDIH= 74.4626253 HBDA= 3.9615081 |
| IMPR= 276.2924722 VDW= 0.0000000 eefxpot= -343.7461169 |
| hbond= 9.9108643 noe= 327.8773753 tDB= 35.7703323 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step= 57 ---- time= 0.40656 ---- delta_t= 0.0071672 --*
| E(kin)+E(poten)= 2299.623 E(kin)= 1749.011 temperature= 2547.445 |
| E(poten)= 550.6122799 grad= 13.3672453 ANGL= 101.5112142 |
| BOND= 11.1641196 CDIH= 77.3298824 HBDA= 1.6159965 |
| IMPR= 284.5367520 VDW= 0.0000000 eefxpot= -322.7451910 |
| hbond= 2.9855378 noe= 358.6066357 tDB= 35.6073327 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 2537.50
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step= 0 ---- time= 0 ---- delta_t= 0.0071672 --*
| E(kin)+E(poten)= 2304.047 E(kin)= 1749.011 temperature= 2547.445 |
| E(poten)= 555.0357982 grad= 13.4170187 ANGL= 101.8463483 |
| BOND= 11.1641196 CDIH= 77.3298824 HBDA= 1.6159965 |
| IMPR= 286.9033923 VDW= 0.0000000 eefxpot= -325.4296307 |
| hbond= 2.9855378 noe= 362.1169691 tDB= 36.5031831 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step= 60 ---- time= 0.40741 ---- delta_t= 0.0077825 --*
| E(kin)+E(poten)= 2292.635 E(kin)= 1747.008 temperature= 2544.528 |
| E(poten)= 545.6268540 grad= 12.9088275 ANGL= 67.6853935 |
| BOND= 4.2371240 CDIH= 98.3945295 HBDA= 0.3596158 |
| IMPR= 261.8300097 VDW= 0.0000000 eefxpot= -325.6747494 |
| hbond= 3.5270966 noe= 398.6901067 tDB= 36.5777277 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 2525.00
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step= 0 ---- time= 0 ---- delta_t= 0.0077825 --*
| E(kin)+E(poten)= 2297.150 E(kin)= 1747.008 temperature= 2544.528 |
| E(poten)= 550.1422123 grad= 12.9567267 ANGL= 67.9088532 |
| BOND= 4.2371240 CDIH= 98.3945295 HBDA= 0.3596158 |
| IMPR= 264.0076716 VDW= 0.0000000 eefxpot= -328.3834133 |
| hbond= 3.5270966 noe= 402.5927342 tDB= 37.4980008 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step= 61 ---- time= 0.40137 ---- delta_t= 0.0059112 --*
| E(kin)+E(poten)= 2363.495 E(kin)= 1742.685 temperature= 2538.232 |
| E(poten)= 620.8095232 grad= 11.4386792 ANGL= 47.0454988 |
| BOND= 1.8622329 CDIH= 68.1062513 HBDA= 1.9380364 |
| IMPR= 301.0149374 VDW= 0.0000000 eefxpot= -252.1596845 |
| hbond= 14.0090122 noe= 400.8227704 tDB= 38.1704685 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 2512.50
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step= 0 ---- time= 0 ---- delta_t= 0.0059112 --*
| E(kin)+E(poten)= 2368.941 E(kin)= 1742.685 temperature= 2538.232 |
| E(poten)= 626.2551255 grad= 11.4927673 ANGL= 47.2008152 |
| BOND= 1.8622329 CDIH= 68.1062513 HBDA= 1.9380364 |
| IMPR= 303.5183625 VDW= 0.0000000 eefxpot= -254.2567993 |
| hbond= 14.0090122 noe= 404.7463939 tDB= 39.1308205 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step= 71 ---- time= 0.40719 ---- delta_t= 0.0077468 --*
| E(kin)+E(poten)= 2277.613 E(kin)= 1745.323 temperature= 2542.074 |
| E(poten)= 532.2894538 grad= 12.1246502 ANGL= 55.6463304 |
| BOND= 4.5966152 CDIH= 91.0027585 HBDA= 0.6487211 |
| IMPR= 285.1772766 VDW= 0.0000000 eefxpot= -284.1540077 |
| hbond= 6.2884237 noe= 334.2210115 tDB= 38.8623246 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 2500.00
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step= 0 ---- time= 0 ---- delta_t= 0.0077468 --*
| E(kin)+E(poten)= 2282.054 E(kin)= 1745.323 temperature= 2542.074 |
| E(poten)= 536.7310295 grad= 12.1743811 ANGL= 55.8300376 |
| BOND= 4.5966152 CDIH= 91.0027585 HBDA= 0.6487211 |
| IMPR= 287.5491390 VDW= 0.0000000 eefxpot= -286.5173594 |
| hbond= 6.2884237 noe= 337.4926201 tDB= 39.8400738 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step= 68 ---- time= 0.40631 ---- delta_t= 0.0064867 --*
| E(kin)+E(poten)= 2230.381 E(kin)= 1750.019 temperature= 2548.913 |
| E(poten)= 480.3621275 grad= 11.6319692 ANGL= 50.8423435 |
| BOND= 1.8580792 CDIH= 83.3311661 HBDA= 1.5175218 |
| IMPR= 292.5049985 VDW= 0.0000000 eefxpot= -364.9663622 |
| hbond= 10.0070713 noe= 365.8405288 tDB= 39.4267804 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 2487.50
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step= 0 ---- time= 0 ---- delta_t= 0.0064867 --*
| E(kin)+E(poten)= 2234.519 E(kin)= 1750.019 temperature= 2548.913 |
| E(poten)= 484.5004069 grad= 11.6808757 ANGL= 51.0102052 |
| BOND= 1.8580792 CDIH= 83.3311661 HBDA= 1.5175218 |
| IMPR= 294.9377942 VDW= 0.0000000 eefxpot= -368.0018268 |
| hbond= 10.0070713 noe= 369.4216773 tDB= 40.4187186 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step= 66 ---- time= 0.40432 ---- delta_t= 0.0066321 --*
| E(kin)+E(poten)= 2259.042 E(kin)= 1761.202 temperature= 2565.202 |
| E(poten)= 497.8404196 grad= 11.5517720 ANGL= 43.6752964 |
| BOND= 6.3870602 CDIH= 72.0651521 HBDA= 0.0000000 |
| IMPR= 289.9172925 VDW= 0.0000000 eefxpot= -342.0647856 |
| hbond= 1.6736099 noe= 386.5205544 tDB= 39.6662396 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 2475.00
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step= 0 ---- time= 0 ---- delta_t= 0.0066321 --*
| E(kin)+E(poten)= 2263.534 E(kin)= 1761.202 temperature= 2565.202 |
| E(poten)= 502.3323929 grad= 11.6019925 ANGL= 43.8194806 |
| BOND= 6.3870602 CDIH= 72.0651521 HBDA= 0.0000000 |
| IMPR= 292.3285380 VDW= 0.0000000 eefxpot= -344.9097424 |
| hbond= 1.6736099 noe= 390.3040687 tDB= 40.6642258 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step= 59 ---- time= 0.40659 ---- delta_t= 0.0068564 --*
| E(kin)+E(poten)= 2208.545 E(kin)= 1704.754 temperature= 2482.984 |
| E(poten)= 503.7909361 grad= 11.8432885 ANGL= 60.5798829 |
| BOND= 5.5759243 CDIH= 65.6197936 HBDA= 2.0464516 |
| IMPR= 290.4724943 VDW= 0.0000000 eefxpot= -350.3860013 |
| hbond= 6.4739968 noe= 382.7217345 tDB= 40.6866595 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 2462.50
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step= 0 ---- time= 0 ---- delta_t= 0.0068564 --*
| E(kin)+E(poten)= 2213.017 E(kin)= 1704.754 temperature= 2482.984 |
| E(poten)= 508.2626941 grad= 11.8970919 ANGL= 60.7798861 |
| BOND= 5.5759243 CDIH= 65.6197936 HBDA= 2.0464516 |
| IMPR= 292.8884603 VDW= 0.0000000 eefxpot= -353.3002899 |
| hbond= 6.4739968 noe= 386.4681631 tDB= 41.7103081 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step= 61 ---- time= 0.40531 ---- delta_t= 0.007049 --*
| E(kin)+E(poten)= 2206.863 E(kin)= 1724.056 temperature= 2511.098 |
| E(poten)= 482.8070015 grad= 11.5870254 ANGL= 39.6000585 |
| BOND= 2.6853186 CDIH= 80.1716283 HBDA= 1.9246679 |
| IMPR= 280.6283896 VDW= 0.0000000 eefxpot= -307.9875737 |
| hbond= 3.3551587 noe= 340.4258032 tDB= 42.0035503 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 2450.00
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step= 0 ---- time= 0 ---- delta_t= 0.007049 --*
| E(kin)+E(poten)= 2211.155 E(kin)= 1724.056 temperature= 2511.098 |
| E(poten)= 487.0992859 grad= 11.6432553 ANGL= 39.7307963 |
| BOND= 2.6853186 CDIH= 80.1716283 HBDA= 1.9246679 |
| IMPR= 282.9624169 VDW= 0.0000000 eefxpot= -310.5491512 |
| hbond= 3.3551587 noe= 343.7581255 tDB= 43.0603250 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step= 63 ---- time= 0.40597 ---- delta_t= 0.0070545 --*
| E(kin)+E(poten)= 2149.064 E(kin)= 1688.970 temperature= 2459.995 |
| E(poten)= 460.0943018 grad= 11.7397606 ANGL= 50.8842715 |
| BOND= 5.0602118 CDIH= 98.4616687 HBDA= 3.1337481 |
| IMPR= 246.8025485 VDW= 0.0000000 eefxpot= -357.3231524 |
| hbond= 5.2869625 noe= 364.4385938 tDB= 43.3494492 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 2437.50
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step= 0 ---- time= 0 ---- delta_t= 0.0070545 --*
| E(kin)+E(poten)= 2152.971 E(kin)= 1688.970 temperature= 2459.995 |
| E(poten)= 464.0012063 grad= 11.7861578 ANGL= 51.0522702 |
| BOND= 5.0602118 CDIH= 98.4616687 HBDA= 3.1337481 |
| IMPR= 248.8551716 VDW= 0.0000000 eefxpot= -360.2949604 |
| hbond= 5.2869625 noe= 368.0060386 tDB= 44.4400950 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step= 66 ---- time= 0.40544 ---- delta_t= 0.0067158 --*
| E(kin)+E(poten)= 2121.016 E(kin)= 1663.602 temperature= 2423.046 |
| E(poten)= 457.4140103 grad= 12.6929421 ANGL= 66.0543099 |
| BOND= 5.5093600 CDIH= 99.3719189 HBDA= 0.0083817 |
| IMPR= 304.8299756 VDW= 0.0000000 eefxpot= -423.2116730 |
| hbond= 6.3336017 noe= 354.1823145 tDB= 44.3358210 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 2425.00
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step= 0 ---- time= 0 ---- delta_t= 0.0067158 --*
| E(kin)+E(poten)= 2124.832 E(kin)= 1663.602 temperature= 2423.046 |
| E(poten)= 461.2299551 grad= 12.7395567 ANGL= 66.2723749 |
| BOND= 5.5093600 CDIH= 99.3719189 HBDA= 0.0083817 |
| IMPR= 307.3652501 VDW= 0.0000000 eefxpot= -426.7315295 |
| hbond= 6.3336017 noe= 357.6493331 tDB= 45.4512642 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step= 59 ---- time= 0.40038 ---- delta_t= 0.0075316 --*
| E(kin)+E(poten)= 2112.700 E(kin)= 1651.120 temperature= 2404.866 |
| E(poten)= 461.5799361 grad= 13.2286228 ANGL= 48.3166808 |
| BOND= 9.7485694 CDIH= 114.9887040 HBDA= 0.3384104 |
| IMPR= 276.9430612 VDW= 0.0000000 eefxpot= -369.8695195 |
| hbond= 3.5596797 noe= 331.6446544 tDB= 45.9096959 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 2412.50
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step= 0 ---- time= 0 ---- delta_t= 0.0075316 --*
| E(kin)+E(poten)= 2116.488 E(kin)= 1651.120 temperature= 2404.866 |
| E(poten)= 465.3679942 grad= 13.2770214 ANGL= 48.4762005 |
| BOND= 9.7485694 CDIH= 114.9887040 HBDA= 0.3384104 |
| IMPR= 279.2464191 VDW= 0.0000000 eefxpot= -372.9457543 |
| hbond= 3.5596797 noe= 334.8910121 tDB= 47.0647534 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step= 60 ---- time= 0.40632 ---- delta_t= 0.0073769 --*
| E(kin)+E(poten)= 2191.626 E(kin)= 1651.621 temperature= 2405.596 |
| E(poten)= 540.0047243 grad= 13.6039805 ANGL= 58.5033266 |
| BOND= 8.4587750 CDIH= 100.5344444 HBDA= 1.1244846 |
| IMPR= 301.8719946 VDW= 0.0000000 eefxpot= -309.2297517 |
| hbond= 8.2674947 noe= 323.4153983 tDB= 47.0585579 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 2400.00
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step= 0 ---- time= 0 ---- delta_t= 0.0073769 --*
| E(kin)+E(poten)= 2196.107 E(kin)= 1651.621 temperature= 2405.596 |
| E(poten)= 544.4865214 grad= 13.6567995 ANGL= 58.6964682 |
| BOND= 8.4587750 CDIH= 100.5344444 HBDA= 1.1244846 |
| IMPR= 304.3826849 VDW= 0.0000000 eefxpot= -311.8016369 |
| hbond= 8.2674947 noe= 326.5812790 tDB= 48.2425276 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step= 58 ---- time= 0.40013 ---- delta_t= 0.00673 --*
| E(kin)+E(poten)= 2157.468 E(kin)= 1664.039 temperature= 2423.683 |
| E(poten)= 493.4289115 grad= 12.7933019 ANGL= 68.0638403 |
| BOND= 10.5036383 CDIH= 81.8406929 HBDA= 0.1953156 |
| IMPR= 252.8768662 VDW= 0.0000000 eefxpot= -312.8052755 |
| hbond= 0.1584836 noe= 343.9179686 tDB= 48.6773815 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 2387.50
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step= 0 ---- time= 0 ---- delta_t= 0.00673 --*
| E(kin)+E(poten)= 2161.785 E(kin)= 1664.039 temperature= 2423.683 |
| E(poten)= 497.7464706 grad= 12.8417786 ANGL= 68.2885565 |
| BOND= 10.5036383 CDIH= 81.8406929 HBDA= 0.1953156 |
| IMPR= 254.9800366 VDW= 0.0000000 eefxpot= -315.4068689 |
| hbond= 0.1584836 noe= 347.2845283 tDB= 49.9020877 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step= 66 ---- time= 0.40146 ---- delta_t= 0.0068969 --*
| E(kin)+E(poten)= 2128.350 E(kin)= 1595.962 temperature= 2324.529 |
| E(poten)= 532.3884861 grad= 13.0957159 ANGL= 74.9020230 |
| BOND= 9.0193988 CDIH= 75.5292536 HBDA= 0.2110688 |
| IMPR= 363.9270181 VDW= 0.0000000 eefxpot= -325.4282974 |
| hbond= 1.4936588 noe= 283.0127494 tDB= 49.7216130 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 2375.00
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step= 0 ---- time= 0 ---- delta_t= 0.0068969 --*
| E(kin)+E(poten)= 2132.939 E(kin)= 1595.962 temperature= 2324.529 |
| E(poten)= 536.9772366 grad= 13.1564885 ANGL= 75.1492981 |
| BOND= 9.0193988 CDIH= 75.5292536 HBDA= 0.2110688 |
| IMPR= 366.9538983 VDW= 0.0000000 eefxpot= -328.1349732 |
| hbond= 1.4936588 noe= 285.7830800 tDB= 50.9725534 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step= 62 ---- time= 0.40624 ---- delta_t= 0.0069475 --*
| E(kin)+E(poten)= 2032.717 E(kin)= 1617.998 temperature= 2356.624 |
| E(poten)= 414.7187536 grad= 12.6307362 ANGL= 42.6165209 |
| BOND= 3.2868281 CDIH= 82.6233606 HBDA= 5.5601775 |
| IMPR= 287.2161780 VDW= 0.0000000 eefxpot= -324.2638478 |
| hbond= 8.3365684 noe= 258.8389817 tDB= 50.5039863 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 2362.50
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step= 0 ---- time= 0 ---- delta_t= 0.0069475 --*
| E(kin)+E(poten)= 2036.354 E(kin)= 1617.998 temperature= 2356.624 |
| E(poten)= 418.3556887 grad= 12.6884395 ANGL= 42.7572237 |
| BOND= 3.2868281 CDIH= 82.6233606 HBDA= 5.5601775 |
| IMPR= 289.6049543 VDW= 0.0000000 eefxpot= -326.9607495 |
| hbond= 8.3365684 noe= 261.3726803 tDB= 51.7746455 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step= 66 ---- time= 0.40044 ---- delta_t= 0.0062929 --*
| E(kin)+E(poten)= 2032.942 E(kin)= 1645.845 temperature= 2397.184 |
| E(poten)= 387.0968284 grad= 11.1738612 ANGL= 50.5288341 |
| BOND= 4.4906117 CDIH= 61.6259647 HBDA= 0.2488713 |
| IMPR= 310.4330712 VDW= 0.0000000 eefxpot= -363.7254084 |
| hbond= 7.0343057 noe= 264.3449323 tDB= 52.1156459 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 2350.00
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step= 0 ---- time= 0 ---- delta_t= 0.0062929 --*
| E(kin)+E(poten)= 2036.565 E(kin)= 1645.845 temperature= 2397.184 |
| E(poten)= 390.7192080 grad= 11.2292565 ANGL= 50.6956446 |
| BOND= 4.4906117 CDIH= 61.6259647 HBDA= 0.2488713 |
| IMPR= 313.0149757 VDW= 0.0000000 eefxpot= -366.7505509 |
| hbond= 7.0343057 noe= 266.9325542 tDB= 53.4268309 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step= 62 ---- time= 0.40231 ---- delta_t= 0.0067483 --*
| E(kin)+E(poten)= 2095.045 E(kin)= 1606.704 temperature= 2340.175 |
| E(poten)= 488.3403983 grad= 13.1123675 ANGL= 81.0028698 |
| BOND= 6.6923309 CDIH= 92.4566420 HBDA= 0.7890054 |
| IMPR= 277.7135713 VDW= 0.0000000 eefxpot= -337.4041070 |
| hbond= 1.1184879 noe= 312.6055398 tDB= 53.3660584 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 2337.50
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step= 0 ---- time= 0 ---- delta_t= 0.0067483 --*
| E(kin)+E(poten)= 2099.219 E(kin)= 1606.704 temperature= 2340.175 |
| E(poten)= 492.5140668 grad= 13.1635864 ANGL= 81.2703014 |
| BOND= 6.6923309 CDIH= 92.4566420 HBDA= 0.7890054 |
| IMPR= 280.0233458 VDW= 0.0000000 eefxpot= -340.2103343 |
| hbond= 1.1184879 noe= 315.6655745 tDB= 54.7087133 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step= 66 ---- time= 0.40011 ---- delta_t= 0.0071264 --*
| E(kin)+E(poten)= 2008.421 E(kin)= 1597.093 temperature= 2326.176 |
| E(poten)= 411.3285954 grad= 13.7500954 ANGL= 78.6122207 |
| BOND= 8.2251361 CDIH= 93.9066499 HBDA= 0.0327848 |
| IMPR= 274.0965399 VDW= 0.0000000 eefxpot= -370.9176256 |
| hbond= 11.0405887 noe= 262.1305903 tDB= 54.2017106 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 2325.00
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step= 0 ---- time= 0 ---- delta_t= 0.0071264 --*
| E(kin)+E(poten)= 2011.805 E(kin)= 1597.093 temperature= 2326.176 |
| E(poten)= 414.7125138 grad= 13.8012800 ANGL= 78.8717589 |
| BOND= 8.2251361 CDIH= 93.9066499 HBDA= 0.0327848 |
| IMPR= 276.3762044 VDW= 0.0000000 eefxpot= -374.0025523 |
| hbond= 11.0405887 noe= 264.6965583 tDB= 55.5653850 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step= 65 ---- time= 0.40314 ---- delta_t= 0.0066594 --*
| E(kin)+E(poten)= 2057.550 E(kin)= 1562.884 temperature= 2276.351 |
| E(poten)= 494.6655199 grad= 14.0493920 ANGL= 66.4917671 |
| BOND= 12.6063200 CDIH= 93.2118860 HBDA= 3.3146375 |
| IMPR= 283.5723835 VDW= 0.0000000 eefxpot= -320.7647986 |
| hbond= 1.6703530 noe= 298.4104672 tDB= 56.1525041 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 2312.50
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step= 0 ---- time= 0 ---- delta_t= 0.0066594 --*
| E(kin)+E(poten)= 2061.794 E(kin)= 1562.884 temperature= 2276.351 |
| E(poten)= 498.9095064 grad= 14.1099590 ANGL= 66.7112867 |
| BOND= 12.6063200 CDIH= 93.2118860 HBDA= 3.3146375 |
| IMPR= 285.9309316 VDW= 0.0000000 eefxpot= -323.4326860 |
| hbond= 1.6703530 noe= 301.3315050 tDB= 57.5652725 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step= 66 ---- time= 0.40114 ---- delta_t= 0.0064006 --*
| E(kin)+E(poten)= 2121.095 E(kin)= 1579.662 temperature= 2300.788 |
| E(poten)= 541.4326313 grad= 14.5825114 ANGL= 72.6070934 |
| BOND= 7.8642440 CDIH= 102.5488871 HBDA= 1.9940167 |
| IMPR= 323.0839799 VDW= 0.0000000 eefxpot= -310.1501508 |
| hbond= 1.4912862 noe= 284.3603139 tDB= 57.6329609 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 2300.00
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step= 0 ---- time= 0 ---- delta_t= 0.0064006 --*
| E(kin)+E(poten)= 2125.676 E(kin)= 1579.662 temperature= 2300.788 |
| E(poten)= 546.0134768 grad= 14.6471844 ANGL= 72.8467967 |
| BOND= 7.8642440 CDIH= 102.5488871 HBDA= 1.9940167 |
| IMPR= 325.7710548 VDW= 0.0000000 eefxpot= -312.7296556 |
| hbond= 1.4912862 noe= 287.1438876 tDB= 59.0829592 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step= 67 ---- time= 0.40556 ---- delta_t= 0.0062472 --*
| E(kin)+E(poten)= 2052.000 E(kin)= 1583.381 temperature= 2306.204 |
| E(poten)= 468.6190146 grad= 12.7294830 ANGL= 71.8455191 |
| BOND= 3.8156888 CDIH= 77.6835293 HBDA= 0.0000000 |
| IMPR= 275.1214087 VDW= 0.0000000 eefxpot= -303.9387226 |
| hbond= 3.4919350 noe= 281.3026815 tDB= 59.2969748 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 2287.50
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step= 0 ---- time= 0 ---- delta_t= 0.0062472 --*
| E(kin)+E(poten)= 2056.243 E(kin)= 1583.381 temperature= 2306.204 |
| E(poten)= 472.8620267 grad= 12.7917225 ANGL= 72.0827131 |
| BOND= 3.8156888 CDIH= 77.6835293 HBDA= 0.0000000 |
| IMPR= 277.4095892 VDW= 0.0000000 eefxpot= -306.4665763 |
| hbond= 3.4919350 noe= 284.0562965 tDB= 60.7888510 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step= 62 ---- time= 0.40724 ---- delta_t= 0.0075802 --*
| E(kin)+E(poten)= 1917.504 E(kin)= 1573.194 temperature= 2291.366 |
| E(poten)= 344.3105582 grad= 13.1997457 ANGL= 77.4630612 |
| BOND= 7.9273996 CDIH= 105.3245990 HBDA= 1.1172508 |
| IMPR= 238.8895466 VDW= 0.0000000 eefxpot= -417.5519107 |
| hbond= 3.7665985 noe= 266.7090306 tDB= 60.6649827 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 2275.00
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step= 0 ---- time= 0 ---- delta_t= 0.0075802 --*
| E(kin)+E(poten)= 1920.411 E(kin)= 1573.194 temperature= 2291.366 |
| E(poten)= 347.2173394 grad= 13.2468683 ANGL= 77.7188036 |
| BOND= 7.9273996 CDIH= 105.3245990 HBDA= 1.1172508 |
| IMPR= 240.8764730 VDW= 0.0000000 eefxpot= -421.0248333 |
| hbond= 3.7665985 noe= 269.3197796 tDB= 62.1912686 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step= 62 ---- time= 0.40349 ---- delta_t= 0.00724 --*
| E(kin)+E(poten)= 1958.639 E(kin)= 1569.384 temperature= 2285.817 |
| E(poten)= 389.2551113 grad= 12.5352284 ANGL= 67.5278628 |
| BOND= 5.7168212 CDIH= 58.9334465 HBDA= 0.1985639 |
| IMPR= 310.9280291 VDW= 0.0000000 eefxpot= -387.7527132 |
| hbond= 0.3189347 noe= 272.0882470 tDB= 61.2959192 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 2262.50
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step= 0 ---- time= 0 ---- delta_t= 0.00724 --*
| E(kin)+E(poten)= 1962.428 E(kin)= 1569.384 temperature= 2285.817 |
| E(poten)= 393.0446593 grad= 12.5979045 ANGL= 67.7508042 |
| BOND= 5.7168212 CDIH= 58.9334465 HBDA= 0.1985639 |
| IMPR= 313.5140571 VDW= 0.0000000 eefxpot= -390.9777019 |
| hbond= 0.3189347 noe= 274.7516518 tDB= 62.8380817 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step= 59 ---- time= 0.4028 ---- delta_t= 0.0061127 --*
| E(kin)+E(poten)= 1815.901 E(kin)= 1575.702 temperature= 2295.020 |
| E(poten)= 240.1983529 grad= 12.5366186 ANGL= 60.3711251 |
| BOND= 7.6090709 CDIH= 85.6385373 HBDA= 0.8432435 |
| IMPR= 225.4374915 VDW= 0.0000000 eefxpot= -453.7240223 |
| hbond= 0.0770711 noe= 250.8424159 tDB= 63.1034197 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 2250.00
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step= 0 ---- time= 0 ---- delta_t= 0.0061127 --*
| E(kin)+E(poten)= 1818.245 E(kin)= 1575.702 temperature= 2295.020 |
| E(poten)= 242.5421503 grad= 12.5851743 ANGL= 60.5704362 |
| BOND= 7.6090709 CDIH= 85.6385373 HBDA= 0.8432435 |
| IMPR= 227.3124081 VDW= 0.0000000 eefxpot= -457.4975502 |
| hbond= 0.0770711 noe= 253.2978589 tDB= 64.6910745 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step= 68 ---- time= 0.40449 ---- delta_t= 0.006299 --*
| E(kin)+E(poten)= 1828.281 E(kin)= 1547.613 temperature= 2254.108 |
| E(poten)= 280.6681235 grad= 13.0656649 ANGL= 54.7667006 |
| BOND= 5.7343260 CDIH= 116.5847860 HBDA= 0.3770599 |
| IMPR= 246.8824813 VDW= 0.0000000 eefxpot= -472.9450940 |
| hbond= 0.7442858 noe= 263.1118766 tDB= 65.4117013 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 2237.50
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step= 0 ---- time= 0 ---- delta_t= 0.006299 --*
| E(kin)+E(poten)= 1830.803 E(kin)= 1547.613 temperature= 2254.108 |
| E(poten)= 283.1899880 grad= 13.1131043 ANGL= 54.9475050 |
| BOND= 5.7343260 CDIH= 116.5847860 HBDA= 0.3770599 |
| IMPR= 248.9358542 VDW= 0.0000000 eefxpot= -476.8786767 |
| hbond= 0.7442858 noe= 265.6874374 tDB= 67.0574103 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step= 61 ---- time= 0.40155 ---- delta_t= 0.0072975 --*
| E(kin)+E(poten)= 1927.537 E(kin)= 1571.661 temperature= 2289.134 |
| E(poten)= 355.8761321 grad= 12.1491461 ANGL= 69.4507549 |
| BOND= 2.4316342 CDIH= 62.5655455 HBDA= 0.8291763 |
| IMPR= 268.5297665 VDW= 0.0000000 eefxpot= -398.6052423 |
| hbond= 1.7825639 noe= 282.1389755 tDB= 66.7529575 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 2225.00
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step= 0 ---- time= 0 ---- delta_t= 0.0072975 --*
| E(kin)+E(poten)= 1931.126 E(kin)= 1571.661 temperature= 2289.134 |
| E(poten)= 359.4648214 grad= 12.2101695 ANGL= 69.6800538 |
| BOND= 2.4316342 CDIH= 62.5655455 HBDA= 0.8291763 |
| IMPR= 270.7631416 VDW= 0.0000000 eefxpot= -401.9204614 |
| hbond= 1.7825639 noe= 284.9007563 tDB= 68.4324112 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step= 59 ---- time= 0.40384 ---- delta_t= 0.0077383 --*
| E(kin)+E(poten)= 1802.747 E(kin)= 1513.067 temperature= 2203.792 |
| E(poten)= 289.6796441 grad= 12.2290982 ANGL= 83.9894582 |
| BOND= 9.5201500 CDIH= 58.0987012 HBDA= 0.9007523 |
| IMPR= 277.3782796 VDW= 0.0000000 eefxpot= -489.0420506 |
| hbond= 0.1056532 noe= 281.5912191 tDB= 67.1374811 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 2212.50
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step= 0 ---- time= 0 ---- delta_t= 0.0077383 --*
| E(kin)+E(poten)= 1805.709 E(kin)= 1513.067 temperature= 2203.792 |
| E(poten)= 292.6420586 grad= 12.2858515 ANGL= 84.2667308 |
| BOND= 9.5201500 CDIH= 58.0987012 HBDA= 0.9007523 |
| IMPR= 279.6852864 VDW= 0.0000000 eefxpot= -493.1095045 |
| hbond= 0.1056532 noe= 284.3476597 tDB= 68.8266296 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step= 56 ---- time= 0.40295 ---- delta_t= 0.0078689 --*
| E(kin)+E(poten)= 1852.998 E(kin)= 1521.812 temperature= 2216.528 |
| E(poten)= 331.1859423 grad= 13.3732387 ANGL= 85.7028322 |
| BOND= 2.6552902 CDIH= 92.2171144 HBDA= 1.9444707 |
| IMPR= 297.8940295 VDW= 0.0000000 eefxpot= -474.2404314 |
| hbond= 5.0274587 noe= 250.4048355 tDB= 69.5803426 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 2200.00
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step= 0 ---- time= 0 ---- delta_t= 0.0078689 --*
| E(kin)+E(poten)= 1856.016 E(kin)= 1521.812 temperature= 2216.528 |
| E(poten)= 334.2039892 grad= 13.4313573 ANGL= 85.9857762 |
| BOND= 2.6552902 CDIH= 92.2171144 HBDA= 1.9444707 |
| IMPR= 300.3715411 VDW= 0.0000000 eefxpot= -478.1845729 |
| hbond= 5.0274587 noe= 252.8559706 tDB= 71.3309402 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step= 58 ---- time= 0.40031 ---- delta_t= 0.0076575 --*
| E(kin)+E(poten)= 1750.545 E(kin)= 1518.655 temperature= 2211.931 |
| E(poten)= 231.8896834 grad= 11.7426133 ANGL= 58.7796516 |
| BOND= 6.7355671 CDIH= 56.0659156 HBDA= 9.8610399 |
| IMPR= 277.5163812 VDW= 0.0000000 eefxpot= -468.6419836 |
| hbond= 2.5506689 noe= 217.4526240 tDB= 71.5698187 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 2187.50
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step= 0 ---- time= 0 ---- delta_t= 0.0076575 --*
| E(kin)+E(poten)= 1753.078 E(kin)= 1518.655 temperature= 2211.931 |
| E(poten)= 234.4233349 grad= 11.7990515 ANGL= 58.9737180 |
| BOND= 6.7355671 CDIH= 56.0659156 HBDA= 9.8610399 |
| IMPR= 279.8246122 VDW= 0.0000000 eefxpot= -472.5398940 |
| hbond= 2.5506689 noe= 219.5812528 tDB= 73.3704544 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step= 59 ---- time= 0.40716 ---- delta_t= 0.0074752 --*
| E(kin)+E(poten)= 1745.165 E(kin)= 1522.697 temperature= 2217.817 |
| E(poten)= 222.4689198 grad= 11.9118551 ANGL= 58.2395453 |
| BOND= 10.0974196 CDIH= 69.2545000 HBDA= 1.5316305 |
| IMPR= 234.7322421 VDW= 0.0000000 eefxpot= -466.9278327 |
| hbond= 2.7731359 noe= 239.7385874 tDB= 73.0296918 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 2175.00
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step= 0 ---- time= 0 ---- delta_t= 0.0074752 --*
| E(kin)+E(poten)= 1747.611 E(kin)= 1522.697 temperature= 2217.817 |
| E(poten)= 224.9141992 grad= 11.9627597 ANGL= 58.4318138 |
| BOND= 10.0974196 CDIH= 69.2545000 HBDA= 1.5316305 |
| IMPR= 236.6844493 VDW= 0.0000000 eefxpot= -470.8111506 |
| hbond= 2.7731359 noe= 242.0853371 tDB= 74.8670636 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step= 61 ---- time= 0.40278 ---- delta_t= 0.0069738 --*
| E(kin)+E(poten)= 1777.226 E(kin)= 1508.894 temperature= 2197.713 |
| E(poten)= 268.3326144 grad= 12.9920187 ANGL= 48.6772863 |
| BOND= 2.1806048 CDIH= 90.3220834 HBDA= 1.2851432 |
| IMPR= 283.8454408 VDW= 0.0000000 eefxpot= -501.2397573 |
| hbond= 8.7179769 noe= 259.5077750 tDB= 75.0360614 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 2162.50
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step= 0 ---- time= 0 ---- delta_t= 0.0069738 --*
| E(kin)+E(poten)= 1780.007 E(kin)= 1508.894 temperature= 2197.713 |
| E(poten)= 271.1133389 grad= 13.0496188 ANGL= 48.8379898 |
| BOND= 2.1806048 CDIH= 90.3220834 HBDA= 1.2851432 |
| IMPR= 286.2062224 VDW= 0.0000000 eefxpot= -505.4086374 |
| hbond= 8.7179769 noe= 262.0480428 tDB= 76.9239130 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step= 71 ---- time= 0.40133 ---- delta_t= 0.0068339 --*
| E(kin)+E(poten)= 1831.289 E(kin)= 1504.988 temperature= 2192.024 |
| E(poten)= 326.3008455 grad= 11.9036452 ANGL= 43.8985101 |
| BOND= 6.5127385 CDIH= 77.1972554 HBDA= 1.5925835 |
| IMPR= 297.7399155 VDW= 0.0000000 eefxpot= -486.2342869 |
| hbond= 3.2536472 noe= 305.2685663 tDB= 77.0719158 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 2150.00
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step= 0 ---- time= 0 ---- delta_t= 0.0068339 --*
| E(kin)+E(poten)= 1834.793 E(kin)= 1504.988 temperature= 2192.024 |
| E(poten)= 329.8053755 grad= 11.9620907 ANGL= 44.0434460 |
| BOND= 6.5127385 CDIH= 77.1972554 HBDA= 1.5925835 |
| IMPR= 300.2162061 VDW= 0.0000000 eefxpot= -490.2782774 |
| hbond= 3.2536472 noe= 308.2567675 tDB= 79.0110087 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step= 65 ---- time= 0.40408 ---- delta_t= 0.0067894 --*
| E(kin)+E(poten)= 1743.639 E(kin)= 1492.505 temperature= 2173.843 |
| E(poten)= 251.1337587 grad= 12.8117744 ANGL= 75.2605140 |
| BOND= 5.1415726 CDIH= 75.9846397 HBDA= 0.7789418 |
| IMPR= 224.9440476 VDW= 0.0000000 eefxpot= -476.8535326 |
| hbond= 2.3391203 noe= 264.7914716 tDB= 78.7469837 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 2137.50
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step= 0 ---- time= 0 ---- delta_t= 0.0067894 --*
| E(kin)+E(poten)= 1746.366 E(kin)= 1492.505 temperature= 2173.843 |
| E(poten)= 253.8601625 grad= 12.8654260 ANGL= 75.5089813 |
| BOND= 5.1415726 CDIH= 75.9846397 HBDA= 0.7789418 |
| IMPR= 226.8150072 VDW= 0.0000000 eefxpot= -480.8197354 |
| hbond= 2.3391203 noe= 267.3834317 tDB= 80.7282033 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step= 65 ---- time= 0.40147 ---- delta_t= 0.0063692 --*
| E(kin)+E(poten)= 1688.469 E(kin)= 1448.365 temperature= 2109.553 |
| E(poten)= 240.1039368 grad= 13.3616481 ANGL= 85.7701271 |
| BOND= 5.8347487 CDIH= 88.3097366 HBDA= 0.2900401 |
| IMPR= 263.1928016 VDW= 0.0000000 eefxpot= -483.1596401 |
| hbond= 3.6453133 noe= 195.2129006 tDB= 81.0079089 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 2125.00
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step= 0 ---- time= 0 ---- delta_t= 0.0063692 --*
| E(kin)+E(poten)= 1690.872 E(kin)= 1448.365 temperature= 2109.553 |
| E(poten)= 242.5066648 grad= 13.4189597 ANGL= 86.0532875 |
| BOND= 5.8347487 CDIH= 88.3097366 HBDA= 0.2900401 |
| IMPR= 265.3817622 VDW= 0.0000000 eefxpot= -487.1780534 |
| hbond= 3.6453133 noe= 197.1238201 tDB= 83.0460096 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step= 64 ---- time= 0.40245 ---- delta_t= 0.0068945 --*
| E(kin)+E(poten)= 1714.379 E(kin)= 1470.060 temperature= 2141.152 |
| E(poten)= 244.3185376 grad= 12.3402409 ANGL= 65.7514247 |
| BOND= 2.9774478 CDIH= 76.5376446 HBDA= 7.0252933 |
| IMPR= 249.3215663 VDW= 0.0000000 eefxpot= -449.2557076 |
| hbond= 5.1943158 noe= 204.3642083 tDB= 82.4023443 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 2112.50
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step= 0 ---- time= 0 ---- delta_t= 0.0068945 --*
| E(kin)+E(poten)= 1717.007 E(kin)= 1470.060 temperature= 2141.152 |
| E(poten)= 246.9463943 grad= 12.3976196 ANGL= 65.9685020 |
| BOND= 2.9774478 CDIH= 76.5376446 HBDA= 7.0252933 |
| IMPR= 251.3951993 VDW= 0.0000000 eefxpot= -452.9922133 |
| hbond= 5.1943158 noe= 206.3646689 tDB= 84.4755359 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step= 66 ---- time= 0.40396 ---- delta_t= 0.0054435 --*
| E(kin)+E(poten)= 1629.673 E(kin)= 1444.071 temperature= 2103.299 |
| E(poten)= 185.6013360 grad= 11.9007438 ANGL= 51.0715152 |
| BOND= 3.1852173 CDIH= 92.0659018 HBDA= 3.6590003 |
| IMPR= 247.6109093 VDW= 0.0000000 eefxpot= -510.4801703 |
| hbond= 5.9178150 noe= 207.9731143 tDB= 84.5980330 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 2100.00
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step= 0 ---- time= 0 ---- delta_t= 0.0054435 --*
| E(kin)+E(poten)= 1631.819 E(kin)= 1444.071 temperature= 2103.299 |
| E(poten)= 187.7478585 grad= 11.9530709 ANGL= 51.2401213 |
| BOND= 3.1852173 CDIH= 92.0659018 HBDA= 3.6590003 |
| IMPR= 249.6703107 VDW= 0.0000000 eefxpot= -514.7258782 |
| hbond= 5.9178150 noe= 210.0089171 tDB= 86.7264531 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step= 65 ---- time= 0.40134 ---- delta_t= 0.0067796 --*
| E(kin)+E(poten)= 1709.686 E(kin)= 1453.048 temperature= 2116.374 |
| E(poten)= 256.6380156 grad= 13.5464485 ANGL= 67.8636872 |
| BOND= 13.0748184 CDIH= 114.0551159 HBDA= 0.0397607 |
| IMPR= 250.1029163 VDW= 0.0000000 eefxpot= -500.4365714 |
| hbond= 2.1164111 noe= 223.9876588 tDB= 85.8342185 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 2087.50
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step= 0 ---- time= 0 ---- delta_t= 0.0067796 --*
| E(kin)+E(poten)= 1712.180 E(kin)= 1453.048 temperature= 2116.374 |
| E(poten)= 259.1321597 grad= 13.5953406 ANGL= 68.0877321 |
| BOND= 13.0748184 CDIH= 114.0551159 HBDA= 0.0397607 |
| IMPR= 252.1829976 VDW= 0.0000000 eefxpot= -504.5986529 |
| hbond= 2.1164111 noe= 226.1802231 tDB= 87.9937538 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step= 66 ---- time= 0.40508 ---- delta_t= 0.0074099 --*
| E(kin)+E(poten)= 1649.833 E(kin)= 1449.389 temperature= 2111.045 |
| E(poten)= 200.4437473 grad= 12.9939756 ANGL= 61.2271919 |
| BOND= 5.2809927 CDIH= 73.1059049 HBDA= 5.1984527 |
| IMPR= 263.2389427 VDW= 0.0000000 eefxpot= -504.2459665 |
| hbond= 5.4536902 noe= 203.9498923 tDB= 87.2346464 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 2075.00
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step= 0 ---- time= 0 ---- delta_t= 0.0074099 --*
| E(kin)+E(poten)= 1652.222 E(kin)= 1449.389 temperature= 2111.045 |
| E(poten)= 202.8325670 grad= 13.0538456 ANGL= 61.4293370 |
| BOND= 5.2809927 CDIH= 73.1059049 HBDA= 5.1984527 |
| IMPR= 265.4283881 VDW= 0.0000000 eefxpot= -508.4399470 |
| hbond= 5.4536902 noe= 205.9463261 tDB= 89.4294223 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step= 73 ---- time= 0.40445 ---- delta_t= 0.0063065 --*
| E(kin)+E(poten)= 1632.067 E(kin)= 1418.978 temperature= 2066.750 |
| E(poten)= 213.0890394 grad= 13.7053054 ANGL= 75.4143804 |
| BOND= 9.4693272 CDIH= 114.7045637 HBDA= 0.0940757 |
| IMPR= 200.0819990 VDW= 0.0000000 eefxpot= -518.7618262 |
| hbond= 5.0983712 noe= 236.5518263 tDB= 90.4363221 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 2062.50
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step= 0 ---- time= 0 ---- delta_t= 0.0063065 --*
| E(kin)+E(poten)= 1634.256 E(kin)= 1418.978 temperature= 2066.750 |
| E(poten)= 215.2784709 grad= 13.7541286 ANGL= 75.6633488 |
| BOND= 9.4693272 CDIH= 114.7045637 HBDA= 0.0940757 |
| IMPR= 201.7460400 VDW= 0.0000000 eefxpot= -523.0762621 |
| hbond= 5.0983712 noe= 238.8673891 tDB= 92.7116172 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step= 70 ---- time= 0.4058 ---- delta_t= 0.0067295 --*
| E(kin)+E(poten)= 1612.124 E(kin)= 1444.208 temperature= 2103.498 |
| E(poten)= 167.9163805 grad= 13.0411064 ANGL= 63.8537960 |
| BOND= 11.5764892 CDIH= 87.3202511 HBDA= 0.3474203 |
| IMPR= 241.2016399 VDW= 0.0000000 eefxpot= -569.9810773 |
| hbond= 11.0901939 noe= 229.3482050 tDB= 93.1594625 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 2050.00
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step= 0 ---- time= 0 ---- delta_t= 0.0067295 --*
| E(kin)+E(poten)= 1614.189 E(kin)= 1444.208 temperature= 2103.498 |
| E(poten)= 169.9815116 grad= 13.0913915 ANGL= 64.0646156 |
| BOND= 11.5764892 CDIH= 87.3202511 HBDA= 0.3474203 |
| IMPR= 243.2077742 VDW= 0.0000000 eefxpot= -574.7217524 |
| hbond= 11.0901939 noe= 231.5932229 tDB= 95.5032968 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step= 73 ---- time= 0.40121 ---- delta_t= 0.0069988 --*
| E(kin)+E(poten)= 1619.422 E(kin)= 1404.976 temperature= 2046.356 |
| E(poten)= 214.4461565 grad= 13.2732099 ANGL= 68.1746198 |
| BOND= 4.9171001 CDIH= 116.7101225 HBDA= 1.6601431 |
| IMPR= 235.3238161 VDW= 0.0000000 eefxpot= -565.1819798 |
| hbond= 0.0925650 noe= 257.2736823 tDB= 95.4760875 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 2037.50
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step= 0 ---- time= 0 ---- delta_t= 0.0069988 --*
| E(kin)+E(poten)= 1621.824 E(kin)= 1404.976 temperature= 2046.356 |
| E(poten)= 216.8482998 grad= 13.3251776 ANGL= 68.3996853 |
| BOND= 4.9171001 CDIH= 116.7101225 HBDA= 1.6601431 |
| IMPR= 237.2810343 VDW= 0.0000000 eefxpot= -569.8826704 |
| hbond= 0.0925650 noe= 259.7921172 tDB= 97.8782027 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step= 69 ---- time= 0.40243 ---- delta_t= 0.0052784 --*
| E(kin)+E(poten)= 1571.976 E(kin)= 1386.268 temperature= 2019.108 |
| E(poten)= 185.7072505 grad= 13.1262181 ANGL= 66.3707230 |
| BOND= 5.2542122 CDIH= 88.7289590 HBDA= 6.4248275 |
| IMPR= 208.2894876 VDW= 0.0000000 eefxpot= -544.0172465 |
| hbond= 9.4531385 noe= 246.4815959 tDB= 98.7215534 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 2025.00
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step= 0 ---- time= 0 ---- delta_t= 0.0052784 --*
| E(kin)+E(poten)= 1574.299 E(kin)= 1386.268 temperature= 2019.108 |
| E(poten)= 188.0307070 grad= 13.1778974 ANGL= 66.5898457 |
| BOND= 5.2542122 CDIH= 88.7289590 HBDA= 6.4248275 |
| IMPR= 210.0217942 VDW= 0.0000000 eefxpot= -548.5417409 |
| hbond= 9.4531385 noe= 248.8943382 tDB= 101.2053327 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step= 67 ---- time= 0.40003 ---- delta_t= 0.0063809 --*
| E(kin)+E(poten)= 1543.634 E(kin)= 1394.528 temperature= 2031.138 |
| E(poten)= 149.1059465 grad= 11.6912340 ANGL= 60.9932101 |
| BOND= 3.4327508 CDIH= 60.5078297 HBDA= 0.4086458 |
| IMPR= 215.9388795 VDW= 0.0000000 eefxpot= -531.6209528 |
| hbond= 3.8541332 noe= 235.0127260 tDB= 100.5787241 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 2012.50
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step= 0 ---- time= 0 ---- delta_t= 0.0063809 --*
| E(kin)+E(poten)= 1546.040 E(kin)= 1394.528 temperature= 2031.138 |
| E(poten)= 151.5127253 grad= 11.7497794 ANGL= 61.1945779 |
| BOND= 3.4327508 CDIH= 60.5078297 HBDA= 0.4086458 |
| IMPR= 217.7348618 VDW= 0.0000000 eefxpot= -536.0424902 |
| hbond= 3.8541332 noe= 237.3132011 tDB= 103.1092152 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step= 64 ---- time= 0.40489 ---- delta_t= 0.0063477 --*
| E(kin)+E(poten)= 1594.995 E(kin)= 1387.915 temperature= 2021.507 |
| E(poten)= 207.0796733 grad= 13.4128801 ANGL= 80.5309635 |
| BOND= 2.4715311 CDIH= 60.8768890 HBDA= 2.7807766 |
| IMPR= 278.9323735 VDW= 0.0000000 eefxpot= -530.3277046 |
| hbond= 2.9733262 noe= 207.4956345 tDB= 101.3458836 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 2000.00
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step= 0 ---- time= 0 ---- delta_t= 0.0063477 --*
| E(kin)+E(poten)= 1597.751 E(kin)= 1387.915 temperature= 2021.507 |
| E(poten)= 209.8355980 grad= 13.4789194 ANGL= 80.7968302 |
| BOND= 2.4715311 CDIH= 60.8768890 HBDA= 2.7807766 |
| IMPR= 281.2522964 VDW= 0.0000000 eefxpot= -534.7385207 |
| hbond= 2.9733262 noe= 209.5267880 tDB= 103.8956812 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step= 64 ---- time= 0.4041 ---- delta_t= 0.0071803 --*
| E(kin)+E(poten)= 1419.033 E(kin)= 1369.045 temperature= 1994.023 |
| E(poten)= 49.9881606 grad= 12.9137739 ANGL= 56.7434011 |
| BOND= 5.9768711 CDIH= 96.5437426 HBDA= 0.2115925 |
| IMPR= 220.3070188 VDW= 0.0000000 eefxpot= -618.0135434 |
| hbond= 2.5533482 noe= 180.6698581 tDB= 104.9958715 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 1987.50
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step= 0 ---- time= 0 ---- delta_t= 0.0071803 --*
| E(kin)+E(poten)= 1420.323 E(kin)= 1369.045 temperature= 1994.023 |
| E(poten)= 51.2779144 grad= 12.9670329 ANGL= 56.9307395 |
| BOND= 5.9768711 CDIH= 96.5437426 HBDA= 0.2115925 |
| IMPR= 222.1393167 VDW= 0.0000000 eefxpot= -623.1535745 |
| hbond= 2.5533482 noe= 182.4383931 tDB= 107.6374852 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step= 62 ---- time= 0.40691 ---- delta_t= 0.0079231 --*
| E(kin)+E(poten)= 1565.691 E(kin)= 1375.176 temperature= 2002.952 |
| E(poten)= 190.5148254 grad= 14.1899138 ANGL= 62.8713018 |
| BOND= 11.8453517 CDIH= 86.1384140 HBDA= 1.3808155 |
| IMPR= 260.7056366 VDW= 0.0000000 eefxpot= -543.9755933 |
| hbond= 10.3591417 noe= 192.9176493 tDB= 108.2721081 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 1975.00
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step= 0 ---- time= 0 ---- delta_t= 0.0079231 --*
| E(kin)+E(poten)= 1568.155 E(kin)= 1375.176 temperature= 2002.952 |
| E(poten)= 192.9788912 grad= 14.2477532 ANGL= 63.0788635 |
| BOND= 11.8453517 CDIH= 86.1384140 HBDA= 1.3808155 |
| IMPR= 262.8739410 VDW= 0.0000000 eefxpot= -548.4998709 |
| hbond= 10.3591417 noe= 194.8060807 tDB= 110.9961540 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step= 63 ---- time= 0.40512 ---- delta_t= 0.0059161 --*
| E(kin)+E(poten)= 1452.090 E(kin)= 1347.374 temperature= 1962.459 |
| E(poten)= 104.7159805 grad= 12.5987459 ANGL= 74.8065111 |
| BOND= 7.7694795 CDIH= 48.3390739 HBDA= 1.2490645 |
| IMPR= 247.6238708 VDW= 0.0000000 eefxpot= -596.9368538 |
| hbond= 16.4746412 noe= 195.2943569 tDB= 110.0958364 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 1962.50
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step= 0 ---- time= 0 ---- delta_t= 0.0059161 --*
| E(kin)+E(poten)= 1454.114 E(kin)= 1347.374 temperature= 1962.459 |
| E(poten)= 106.7392405 grad= 12.6595312 ANGL= 75.0534884 |
| BOND= 7.7694795 CDIH= 48.3390739 HBDA= 1.2490645 |
| IMPR= 249.6834232 VDW= 0.0000000 eefxpot= -601.9017334 |
| hbond= 16.4746412 noe= 197.2060281 tDB= 112.8657752 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step= 64 ---- time= 0.4057 ---- delta_t= 0.006665 --*
| E(kin)+E(poten)= 1534.932 E(kin)= 1351.626 temperature= 1968.651 |
| E(poten)= 183.3058274 grad= 12.8871414 ANGL= 66.7538765 |
| BOND= 2.0602000 CDIH= 65.3740618 HBDA= 5.2720132 |
| IMPR= 235.0418446 VDW= 0.0000000 eefxpot= -518.2557732 |
| hbond= 2.1411427 noe= 211.3590559 tDB= 113.5594059 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 1950.00
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step= 0 ---- time= 0 ---- delta_t= 0.006665 --*
| E(kin)+E(poten)= 1537.723 E(kin)= 1351.626 temperature= 1968.651 |
| E(poten)= 186.0967812 grad= 12.9526702 ANGL= 66.9742545 |
| BOND= 2.0602000 CDIH= 65.3740618 HBDA= 5.2720132 |
| IMPR= 236.9966620 VDW= 0.0000000 eefxpot= -522.5660500 |
| hbond= 2.1411427 noe= 213.4280131 tDB= 116.4164840 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step= 65 ---- time= 0.40389 ---- delta_t= 0.0063488 --*
| E(kin)+E(poten)= 1404.342 E(kin)= 1349.526 temperature= 1965.593 |
| E(poten)= 54.8161521 grad= 12.5336021 ANGL= 70.2686179 |
| BOND= 2.3076372 CDIH= 76.0155554 HBDA= 2.6798830 |
| IMPR= 211.7010993 VDW= 0.0000000 eefxpot= -610.3021889 |
| hbond= 1.3602099 noe= 183.0273272 tDB= 117.7580109 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 1937.50
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step= 0 ---- time= 0 ---- delta_t= 0.0063488 --*
| E(kin)+E(poten)= 1406.013 E(kin)= 1349.526 temperature= 1965.593 |
| E(poten)= 56.4871739 grad= 12.5896363 ANGL= 70.5006064 |
| BOND= 2.3076372 CDIH= 76.0155554 HBDA= 2.6798830 |
| IMPR= 213.4619013 VDW= 0.0000000 eefxpot= -615.3783142 |
| hbond= 1.3602099 noe= 184.8189470 tDB= 120.7207477 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step= 64 ---- time= 0.40551 ---- delta_t= 0.0064097 --*
| E(kin)+E(poten)= 1476.913 E(kin)= 1324.806 temperature= 1929.588 |
| E(poten)= 152.1076339 grad= 13.1858909 ANGL= 68.0175550 |
| BOND= 3.3606747 CDIH= 122.9496656 HBDA= 3.5378485 |
| IMPR= 217.4642850 VDW= 0.0000000 eefxpot= -566.9739479 |
| hbond= 1.4057986 noe= 181.8292700 tDB= 120.5164845 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 1925.00
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step= 0 ---- time= 0 ---- delta_t= 0.0064097 --*
| E(kin)+E(poten)= 1479.043 E(kin)= 1324.806 temperature= 1929.588 |
| E(poten)= 154.2373075 grad= 13.2388277 ANGL= 68.2421161 |
| BOND= 3.3606747 CDIH= 122.9496656 HBDA= 3.5378485 |
| IMPR= 219.2729287 VDW= 0.0000000 eefxpot= -571.6894526 |
| hbond= 1.4057986 noe= 183.6091536 tDB= 123.5485743 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step= 67 ---- time= 0.40669 ---- delta_t= 0.0072207 --*
| E(kin)+E(poten)= 1447.285 E(kin)= 1327.808 temperature= 1933.961 |
| E(poten)= 119.4764102 grad= 11.9529620 ANGL= 56.6009424 |
| BOND= 2.5300868 CDIH= 91.4026008 HBDA= 3.4045694 |
| IMPR= 251.5920113 VDW= 0.0000000 eefxpot= -575.4210646 |
| hbond= 2.6064863 noe= 163.7917344 tDB= 122.9690433 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 1912.50
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step= 0 ---- time= 0 ---- delta_t= 0.0072207 --*
| E(kin)+E(poten)= 1449.475 E(kin)= 1327.808 temperature= 1933.961 |
| E(poten)= 121.6671177 grad= 12.0125898 ANGL= 56.7878036 |
| BOND= 2.5300868 CDIH= 91.4026008 HBDA= 3.4045694 |
| IMPR= 253.6845127 VDW= 0.0000000 eefxpot= -580.2068659 |
| hbond= 2.6064863 noe= 165.3950626 tDB= 126.0628614 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step= 63 ---- time= 0.40312 ---- delta_t= 0.0077494 --*
| E(kin)+E(poten)= 1467.463 E(kin)= 1326.188 temperature= 1931.602 |
| E(poten)= 141.2741226 grad= 13.6085009 ANGL= 51.4293061 |
| BOND= 3.9651664 CDIH= 129.7995827 HBDA= 0.6961073 |
| IMPR= 289.0564877 VDW= 0.0000000 eefxpot= -646.2395683 |
| hbond= 8.1414879 noe= 178.0287174 tDB= 126.3968353 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 1900.00
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step= 0 ---- time= 0 ---- delta_t= 0.0077494 --*
| E(kin)+E(poten)= 1469.584 E(kin)= 1326.188 temperature= 1931.602 |
| E(poten)= 143.3960348 grad= 13.6650471 ANGL= 51.5991020 |
| BOND= 3.9651664 CDIH= 129.7995827 HBDA= 0.6961073 |
| IMPR= 291.4605408 VDW= 0.0000000 eefxpot= -651.6142763 |
| hbond= 8.1414879 noe= 179.7714103 tDB= 129.5769137 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step= 59 ---- time= 0.40447 ---- delta_t= 0.0071305 --*
| E(kin)+E(poten)= 1397.914 E(kin)= 1308.198 temperature= 1905.399 |
| E(poten)= 89.7159514 grad= 13.7566833 ANGL= 71.8437951 |
| BOND= 10.2158872 CDIH= 86.2574687 HBDA= 0.3612294 |
| IMPR= 245.4467847 VDW= 0.0000000 eefxpot= -635.5484957 |
| hbond= 0.1747983 noe= 182.0074868 tDB= 128.9569968 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 1887.50
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step= 0 ---- time= 0 ---- delta_t= 0.0071305 --*
| E(kin)+E(poten)= 1399.933 E(kin)= 1308.198 temperature= 1905.399 |
| E(poten)= 91.7346554 grad= 13.8144222 ANGL= 72.0809752 |
| BOND= 10.2158872 CDIH= 86.2574687 HBDA= 0.3612294 |
| IMPR= 247.4882218 VDW= 0.0000000 eefxpot= -640.8344981 |
| hbond= 0.1747983 noe= 183.7891182 tDB= 132.2014545 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step= 63 ---- time= 0.40076 ---- delta_t= 0.0064888 --*
| E(kin)+E(poten)= 1443.371 E(kin)= 1290.700 temperature= 1879.912 |
| E(poten)= 152.6717004 grad= 14.2545300 ANGL= 68.9234744 |
| BOND= 25.5173451 CDIH= 81.5129451 HBDA= 1.2394880 |
| IMPR= 256.5325391 VDW= 0.0000000 eefxpot= -630.7585924 |
| hbond= 0.3522652 noe= 216.7643709 tDB= 132.5878649 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 1875.00
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step= 0 ---- time= 0 ---- delta_t= 0.0064888 --*
| E(kin)+E(poten)= 1445.944 E(kin)= 1290.700 temperature= 1879.912 |
| E(poten)= 155.2445250 grad= 14.3092613 ANGL= 69.1510307 |
| BOND= 25.5173451 CDIH= 81.5129451 HBDA= 1.2394880 |
| IMPR= 258.6661168 VDW= 0.0000000 eefxpot= -636.0046032 |
| hbond= 0.3522652 noe= 218.8862359 tDB= 135.9237013 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step= 66 ---- time= 0.40012 ---- delta_t= 0.0071468 --*
| E(kin)+E(poten)= 1419.806 E(kin)= 1318.577 temperature= 1920.516 |
| E(poten)= 101.2286947 grad= 12.4459120 ANGL= 47.3894704 |
| BOND= 5.4862472 CDIH= 76.5032792 HBDA= 2.8977700 |
| IMPR= 198.2405053 VDW= 0.0000000 eefxpot= -624.8064630 |
| hbond= 16.1285060 noe= 243.1321980 tDB= 136.2571814 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 1862.50
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step= 0 ---- time= 0 ---- delta_t= 0.0071468 --*
| E(kin)+E(poten)= 1422.223 E(kin)= 1318.577 temperature= 1920.516 |
| E(poten)= 103.6454054 grad= 12.5015484 ANGL= 47.5459174 |
| BOND= 5.4862472 CDIH= 76.5032792 HBDA= 2.8977700 |
| IMPR= 199.8893126 VDW= 0.0000000 eefxpot= -630.0031075 |
| hbond= 16.1285060 noe= 245.5121613 tDB= 139.6853192 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step= 63 ---- time= 0.40355 ---- delta_t= 0.0067285 --*
| E(kin)+E(poten)= 1401.978 E(kin)= 1313.947 temperature= 1913.772 |
| E(poten)= 88.0304420 grad= 12.5225150 ANGL= 53.1132959 |
| BOND= 4.9303963 CDIH= 91.2258201 HBDA= 0.9973055 |
| IMPR= 226.6907981 VDW= 0.0000000 eefxpot= -642.7970200 |
| hbond= 4.9515572 noe= 210.3797117 tDB= 138.5385772 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 1850.00
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step= 0 ---- time= 0 ---- delta_t= 0.0067285 --*
| E(kin)+E(poten)= 1404.237 E(kin)= 1313.947 temperature= 1913.772 |
| E(poten)= 90.2898501 grad= 12.5785753 ANGL= 53.2886483 |
| BOND= 4.9303963 CDIH= 91.2258201 HBDA= 0.9973055 |
| IMPR= 228.5762293 VDW= 0.0000000 eefxpot= -648.1432871 |
| hbond= 4.9515572 noe= 212.4390711 tDB= 142.0241094 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step= 66 ---- time= 0.40076 ---- delta_t= 0.0065616 --*
| E(kin)+E(poten)= 1363.942 E(kin)= 1248.796 temperature= 1818.878 |
| E(poten)= 115.1461022 grad= 13.9901112 ANGL= 86.9454536 |
| BOND= 2.4461015 CDIH= 88.4562343 HBDA= 3.2905471 |
| IMPR= 262.4703193 VDW= 0.0000000 eefxpot= -642.6266678 |
| hbond= 1.0183718 noe= 171.0591629 tDB= 142.0865794 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 1837.50
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step= 0 ---- time= 0 ---- delta_t= 0.0065616 --*
| E(kin)+E(poten)= 1366.316 E(kin)= 1248.796 temperature= 1818.878 |
| E(poten)= 117.5206832 grad= 14.0577123 ANGL= 87.2325001 |
| BOND= 2.4461015 CDIH= 88.4562343 HBDA= 3.2905471 |
| IMPR= 264.6532717 VDW= 0.0000000 eefxpot= -647.9713613 |
| hbond= 1.0183718 noe= 172.7336324 tDB= 145.6613855 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step= 61 ---- time= 0.40749 ---- delta_t= 0.0077753 --*
| E(kin)+E(poten)= 1335.832 E(kin)= 1238.160 temperature= 1803.387 |
| E(poten)= 97.6723513 grad= 14.2389948 ANGL= 72.5582793 |
| BOND= 6.5468287 CDIH= 117.7967568 HBDA= 2.4910068 |
| IMPR= 238.2498388 VDW= 0.0000000 eefxpot= -661.8565890 |
| hbond= 2.3566654 noe= 173.5888549 tDB= 145.9407096 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 1825.00
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step= 0 ---- time= 0 ---- delta_t= 0.0077753 --*
| E(kin)+E(poten)= 1337.919 E(kin)= 1238.160 temperature= 1803.387 |
| E(poten)= 99.7596887 grad= 14.2969993 ANGL= 72.7978229 |
| BOND= 6.5468287 CDIH= 117.7967568 HBDA= 2.4910068 |
| IMPR= 240.2313968 VDW= 0.0000000 eefxpot= -667.3613447 |
| hbond= 2.3566654 noe= 175.2880799 tDB= 149.6124762 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step= 55 ---- time= 0.40798 ---- delta_t= 0.0082431 --*
| E(kin)+E(poten)= 1305.475 E(kin)= 1264.021 temperature= 1841.054 |
| E(poten)= 41.4540927 grad= 13.5364945 ANGL= 73.4533017 |
| BOND= 2.9835266 CDIH= 94.9311347 HBDA= 2.5422054 |
| IMPR= 209.8670171 VDW= 0.0000000 eefxpot= -706.8391455 |
| hbond= 2.9034223 noe= 212.2744273 tDB= 149.3382031 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 1812.50
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step= 0 ---- time= 0 ---- delta_t= 0.0082431 --*
| E(kin)+E(poten)= 1307.419 E(kin)= 1264.021 temperature= 1841.054 |
| E(poten)= 43.3983874 grad= 13.5924982 ANGL= 73.6958051 |
| BOND= 2.9835266 CDIH= 94.9311347 HBDA= 2.5422054 |
| IMPR= 211.6125011 VDW= 0.0000000 eefxpot= -712.7179939 |
| hbond= 2.9034223 noe= 214.3523348 tDB= 153.0954513 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step= 55 ---- time= 0.40593 ---- delta_t= 0.0072895 --*
| E(kin)+E(poten)= 1251.457 E(kin)= 1267.349 temperature= 1845.902 |
| E(poten)= -15.8919165 grad= 12.7884063 ANGL= 68.4780817 |
| BOND= 4.4564697 CDIH= 75.9278393 HBDA= 0.5558470 |
| IMPR= 179.0042321 VDW= 0.0000000 eefxpot= -709.6192244 |
| hbond= 0.0000000 noe= 210.9304579 tDB= 154.3743803 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 1800.00
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step= 0 ---- time= 0 ---- delta_t= 0.0072895 --*
| E(kin)+E(poten)= 1253.219 E(kin)= 1267.349 temperature= 1845.902 |
| E(poten)= -14.1301428 grad= 12.8401665 ANGL= 68.7041617 |
| BOND= 4.4564697 CDIH= 75.9278393 HBDA= 0.5558470 |
| IMPR= 180.4929762 VDW= 0.0000000 eefxpot= -715.5209924 |
| hbond= 0.0000000 noe= 212.9952114 tDB= 158.2583443 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step= 61 ---- time= 0.40194 ---- delta_t= 0.006822 --*
| E(kin)+E(poten)= 1291.888 E(kin)= 1234.216 temperature= 1797.643 |
| E(poten)= 57.6723441 grad= 12.8395430 ANGL= 76.4654520 |
| BOND= 4.6125855 CDIH= 77.3325599 HBDA= 0.6199484 |
| IMPR= 240.7785751 VDW= 0.0000000 eefxpot= -657.6017696 |
| hbond= 8.4515956 noe= 147.9705597 tDB= 159.0428375 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 1787.50
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step= 0 ---- time= 0 ---- delta_t= 0.006822 --*
| E(kin)+E(poten)= 1294.124 E(kin)= 1234.216 temperature= 1797.643 |
| E(poten)= 59.9078041 grad= 12.8994204 ANGL= 76.7179018 |
| BOND= 4.6125855 CDIH= 77.3325599 HBDA= 0.6199484 |
| IMPR= 242.7811936 VDW= 0.0000000 eefxpot= -663.0712158 |
| hbond= 8.4515956 noe= 149.4189952 tDB= 163.0442398 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step= 64 ---- time= 0.4062 ---- delta_t= 0.0073718 --*
| E(kin)+E(poten)= 1202.183 E(kin)= 1250.243 temperature= 1820.986 |
| E(poten)= -48.0593128 grad= 12.5702438 ANGL= 75.6277570 |
| BOND= 2.3816881 CDIH= 41.0714841 HBDA= 0.1961326 |
| IMPR= 245.6580434 VDW= 0.0000000 eefxpot= -733.1599290 |
| hbond= 2.8527312 noe= 156.4816860 tDB= 160.8310938 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 1775.00
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step= 0 ---- time= 0 ---- delta_t= 0.0073718 --*
| E(kin)+E(poten)= 1203.957 E(kin)= 1250.243 temperature= 1820.986 |
| E(poten)= -46.2860806 grad= 12.6378507 ANGL= 75.8774381 |
| BOND= 2.3816881 CDIH= 41.0714841 HBDA= 0.1961326 |
| IMPR= 247.7012151 VDW= 0.0000000 eefxpot= -739.2577208 |
| hbond= 2.8527312 noe= 158.0134584 tDB= 164.8774927 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step= 61 ---- time= 0.40165 ---- delta_t= 0.0073778 --*
| E(kin)+E(poten)= 1177.444 E(kin)= 1219.045 temperature= 1775.547 |
| E(poten)= -41.6013917 grad= 13.2437717 ANGL= 67.6727440 |
| BOND= 12.2858591 CDIH= 80.7692727 HBDA= 0.2743657 |
| IMPR= 195.4738450 VDW= 0.0000000 eefxpot= -725.0189716 |
| hbond= 3.8500126 noe= 158.0697890 tDB= 165.0216919 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 1762.50
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step= 0 ---- time= 0 ---- delta_t= 0.0073778 --*
| E(kin)+E(poten)= 1178.962 E(kin)= 1219.045 temperature= 1775.547 |
| E(poten)= -40.0831086 grad= 13.2996465 ANGL= 67.8961569 |
| BOND= 12.2858591 CDIH= 80.7692727 HBDA= 0.2743657 |
| IMPR= 197.0996181 VDW= 0.0000000 eefxpot= -731.0490179 |
| hbond= 3.8500126 noe= 159.6171089 tDB= 169.1735154 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step= 57 ---- time= 0.40534 ---- delta_t= 0.0067124 --*
| E(kin)+E(poten)= 1210.156 E(kin)= 1217.796 temperature= 1773.727 |
| E(poten)= -7.6399753 grad= 12.6231431 ANGL= 69.8146350 |
| BOND= 4.6667444 CDIH= 69.2365346 HBDA= 0.9649575 |
| IMPR= 199.0898489 VDW= 0.0000000 eefxpot= -707.6002639 |
| hbond= 4.4695299 noe= 180.3650827 tDB= 171.3529556 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 1750.00
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step= 0 ---- time= 0 ---- delta_t= 0.0067124 --*
| E(kin)+E(poten)= 1212.234 E(kin)= 1217.796 temperature= 1773.727 |
| E(poten)= -5.5621335 grad= 12.6791542 ANGL= 70.0451333 |
| BOND= 4.6667444 CDIH= 69.2365346 HBDA= 0.9649575 |
| IMPR= 200.7457002 VDW= 0.0000000 eefxpot= -713.4854500 |
| hbond= 4.4695299 noe= 182.1306236 tDB= 175.6640929 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step= 64 ---- time= 0.40108 ---- delta_t= 0.0071295 --*
| E(kin)+E(poten)= 1152.174 E(kin)= 1183.990 temperature= 1724.489 |
| E(poten)= -31.8160220 grad= 13.1764271 ANGL= 89.3070617 |
| BOND= 8.4753024 CDIH= 58.1186797 HBDA= 3.1557180 |
| IMPR= 229.4240303 VDW= 0.0000000 eefxpot= -771.2293971 |
| hbond= 2.0323209 noe= 175.3345725 tDB= 173.5656896 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 1737.50
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step= 0 ---- time= 0 ---- delta_t= 0.0071295 --*
| E(kin)+E(poten)= 1154.046 E(kin)= 1183.990 temperature= 1724.489 |
| E(poten)= -29.9441927 grad= 13.2379134 ANGL= 89.6019025 |
| BOND= 8.4753024 CDIH= 58.1186797 HBDA= 3.1557180 |
| IMPR= 231.3321203 VDW= 0.0000000 eefxpot= -777.6436125 |
| hbond= 2.0323209 noe= 177.0508890 tDB= 177.9324869 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step= 68 ---- time= 0.40107 ---- delta_t= 0.0055703 --*
| E(kin)+E(poten)= 1183.692 E(kin)= 1219.255 temperature= 1775.853 |
| E(poten)= -35.5638148 grad= 11.3447859 ANGL= 43.6228844 |
| BOND= 5.0383178 CDIH= 70.8668445 HBDA= 0.2311267 |
| IMPR= 230.3181163 VDW= 0.0000000 eefxpot= -747.3789546 |
| hbond= 0.0390414 noe= 184.1597557 tDB= 177.5390529 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 1725.00
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step= 0 ---- time= 0 ---- delta_t= 0.0055703 --*
| E(kin)+E(poten)= 1185.805 E(kin)= 1219.255 temperature= 1775.853 |
| E(poten)= -33.4507435 grad= 11.4042333 ANGL= 43.7669011 |
| BOND= 5.0383178 CDIH= 70.8668445 HBDA= 0.2311267 |
| IMPR= 232.2336742 VDW= 0.0000000 eefxpot= -753.5949123 |
| hbond= 0.0390414 noe= 185.9624488 tDB= 182.0058143 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step= 67 ---- time= 0.40606 ---- delta_t= 0.0073146 --*
| E(kin)+E(poten)= 1275.018 E(kin)= 1182.367 temperature= 1722.125 |
| E(poten)= 92.6510038 grad= 13.5274915 ANGL= 56.4882296 |
| BOND= 2.7951886 CDIH= 105.9367971 HBDA= 6.8689260 |
| IMPR= 285.1275657 VDW= 0.0000000 eefxpot= -759.2583465 |
| hbond= 1.4357705 noe= 211.4451640 tDB= 181.8117087 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 1712.50
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step= 0 ---- time= 0 ---- delta_t= 0.0073146 --*
| E(kin)+E(poten)= 1277.905 E(kin)= 1182.367 temperature= 1722.125 |
| E(poten)= 95.5381243 grad= 13.5920386 ANGL= 56.6747254 |
| BOND= 2.7951886 CDIH= 105.9367971 HBDA= 6.8689260 |
| IMPR= 287.4990274 VDW= 0.0000000 eefxpot= -765.5732465 |
| hbond= 1.4357705 noe= 213.5149784 tDB= 186.3859574 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step= 65 ---- time= 0.40579 ---- delta_t= 0.0081466 --*
| E(kin)+E(poten)= 1155.859 E(kin)= 1163.441 temperature= 1694.559 |
| E(poten)= -7.5815523 grad= 13.0224865 ANGL= 73.0350278 |
| BOND= 15.5396046 CDIH= 65.2076049 HBDA= 0.6214354 |
| IMPR= 221.9073623 VDW= 0.0000000 eefxpot= -765.2263539 |
| hbond= 0.8052085 noe= 193.1712397 tDB= 187.3573186 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 1700.00
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step= 0 ---- time= 0 ---- delta_t= 0.0081466 --*
| E(kin)+E(poten)= 1158.186 E(kin)= 1163.441 temperature= 1694.559 |
| E(poten)= -5.2545855 grad= 13.0797227 ANGL= 73.2761457 |
| BOND= 15.5396046 CDIH= 65.2076049 HBDA= 0.6214354 |
| IMPR= 223.7529917 VDW= 0.0000000 eefxpot= -771.5908310 |
| hbond= 0.8052085 noe= 195.0621426 tDB= 192.0711121 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step= 60 ---- time= 0.40111 ---- delta_t= 0.0066262 --*
| E(kin)+E(poten)= 1183.538 E(kin)= 1160.066 temperature= 1689.643 |
| E(poten)= 23.4721420 grad= 13.6758062 ANGL= 72.9983310 |
| BOND= 4.4882882 CDIH= 81.2333366 HBDA= 0.1575193 |
| IMPR= 243.5170546 VDW= 0.0000000 eefxpot= -785.3211122 |
| hbond= 3.4306424 noe= 210.4895242 tDB= 192.4785581 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 1687.50
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step= 0 ---- time= 0 ---- delta_t= 0.0066262 --*
| E(kin)+E(poten)= 1186.176 E(kin)= 1160.066 temperature= 1689.643 |
| E(poten)= 26.1099671 grad= 13.7399312 ANGL= 73.2393295 |
| BOND= 4.4882882 CDIH= 81.2333366 HBDA= 0.1575193 |
| IMPR= 245.5424057 VDW= 0.0000000 eefxpot= -791.8526917 |
| hbond= 3.4306424 noe= 212.5499589 tDB= 197.3211783 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step= 60 ---- time= 0.40272 ---- delta_t= 0.0071916 --*
| E(kin)+E(poten)= 1095.262 E(kin)= 1162.671 temperature= 1693.437 |
| E(poten)= -67.4091866 grad= 13.3309950 ANGL= 87.8410285 |
| BOND= 5.1000200 CDIH= 52.4128133 HBDA= 2.1767267 |
| IMPR= 195.5034215 VDW= 0.0000000 eefxpot= -802.3217725 |
| hbond= 3.9234700 noe= 190.1066033 tDB= 197.8485025 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 1675.00
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step= 0 ---- time= 0 ---- delta_t= 0.0071916 --*
| E(kin)+E(poten)= 1097.343 E(kin)= 1162.671 temperature= 1693.437 |
| E(poten)= -65.3274888 grad= 13.3937352 ANGL= 88.1310280 |
| BOND= 5.1000200 CDIH= 52.4128133 HBDA= 2.1767267 |
| IMPR= 197.1294395 VDW= 0.0000000 eefxpot= -808.9947488 |
| hbond= 3.9234700 noe= 191.9675080 tDB= 202.8262544 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step= 62 ---- time= 0.40254 ---- delta_t= 0.0063732 --*
| E(kin)+E(poten)= 1075.463 E(kin)= 1138.722 temperature= 1658.555 |
| E(poten)= -63.2589107 grad= 13.0404168 ANGL= 75.9598776 |
| BOND= 14.0977083 CDIH= 62.9370425 HBDA= 0.0461163 |
| IMPR= 192.0671864 VDW= 0.0000000 eefxpot= -771.7083857 |
| hbond= 0.5813925 noe= 164.0622155 tDB= 198.6979360 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 1662.50
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step= 0 ---- time= 0 ---- delta_t= 0.0063732 --*
| E(kin)+E(poten)= 1077.498 E(kin)= 1138.722 temperature= 1658.555 |
| E(poten)= -61.2239901 grad= 13.0975635 ANGL= 76.2106606 |
| BOND= 14.0977083 CDIH= 62.9370425 HBDA= 0.0461163 |
| IMPR= 193.6646312 VDW= 0.0000000 eefxpot= -778.1267727 |
| hbond= 0.5813925 noe= 165.6682004 tDB= 203.6970309 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step= 65 ---- time= 0.40571 ---- delta_t= 0.0072309 --*
| E(kin)+E(poten)= 1070.295 E(kin)= 1135.503 temperature= 1653.868 |
| E(poten)= -65.2086397 grad= 12.9641702 ANGL= 59.9869505 |
| BOND= 6.4355792 CDIH= 78.4728123 HBDA= 0.0212931 |
| IMPR= 198.6722386 VDW= 0.0000000 eefxpot= -785.2441493 |
| hbond= 4.3613899 noe= 166.7230961 tDB= 205.3621498 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 1650.00
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step= 0 ---- time= 0 ---- delta_t= 0.0072309 --*
| E(kin)+E(poten)= 1072.413 E(kin)= 1135.503 temperature= 1653.868 |
| E(poten)= -63.0902327 grad= 13.0206165 ANGL= 60.1849935 |
| BOND= 6.4355792 CDIH= 78.4728123 HBDA= 0.0212931 |
| IMPR= 200.3245710 VDW= 0.0000000 eefxpot= -791.7749274 |
| hbond= 4.3613899 noe= 168.3551158 tDB= 210.5289398 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step= 65 ---- time= 0.40368 ---- delta_t= 0.0072155 --*
| E(kin)+E(poten)= 1082.268 E(kin)= 1106.573 temperature= 1611.731 |
| E(poten)= -24.3052107 grad= 14.3121821 ANGL= 92.7486289 |
| BOND= 3.4010404 CDIH= 88.2672223 HBDA= 2.8991977 |
| IMPR= 211.5225374 VDW= 0.0000000 eefxpot= -781.0788196 |
| hbond= 0.5182766 noe= 146.5722929 tDB= 210.8444128 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 1637.50
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step= 0 ---- time= 0 ---- delta_t= 0.0072155 --*
| E(kin)+E(poten)= 1084.577 E(kin)= 1106.573 temperature= 1611.731 |
| E(poten)= -21.9966878 grad= 14.3744977 ANGL= 93.0548356 |
| BOND= 3.4010404 CDIH= 88.2672223 HBDA= 2.8991977 |
| IMPR= 213.2818235 VDW= 0.0000000 eefxpot= -787.5752485 |
| hbond= 0.5182766 noe= 148.0070538 tDB= 216.1491108 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step= 58 ---- time= 0.4003 ---- delta_t= 0.0067413 --*
| E(kin)+E(poten)= 1095.817 E(kin)= 1099.958 temperature= 1602.095 |
| E(poten)= -4.1403820 grad= 14.4071921 ANGL= 101.5023826 |
| BOND= 1.5369925 CDIH= 66.0300411 HBDA= 5.2348281 |
| IMPR= 239.8641982 VDW= 0.0000000 eefxpot= -833.2291663 |
| hbond= 4.1000208 noe= 194.9329068 tDB= 215.8874142 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 1625.00
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step= 0 ---- time= 0 ---- delta_t= 0.0067413 --*
| E(kin)+E(poten)= 1098.557 E(kin)= 1099.958 temperature= 1602.095 |
| E(poten)= -1.4005910 grad= 14.4732231 ANGL= 101.8374895 |
| BOND= 1.5369925 CDIH= 66.0300411 HBDA= 5.2348281 |
| IMPR= 241.8591611 VDW= 0.0000000 eefxpot= -840.1591763 |
| hbond= 4.1000208 noe= 196.8410530 tDB= 221.3189992 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step= 65 ---- time= 0.40562 ---- delta_t= 0.0063451 --*
| E(kin)+E(poten)= 1016.434 E(kin)= 1115.617 temperature= 1624.903 |
| E(poten)= -99.1826105 grad= 12.9276415 ANGL= 61.1098715 |
| BOND= 12.7547707 CDIH= 53.9354556 HBDA= 6.3298102 |
| IMPR= 189.8528039 VDW= 0.0000000 eefxpot= -836.5603008 |
| hbond= 6.4575880 noe= 185.7124348 tDB= 221.2249554 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 1612.50
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step= 0 ---- time= 0 ---- delta_t= 0.0063451 --*
| E(kin)+E(poten)= 1018.641 E(kin)= 1115.617 temperature= 1624.903 |
| E(poten)= -96.9758641 grad= 12.9885992 ANGL= 61.3116215 |
| BOND= 12.7547707 CDIH= 53.9354556 HBDA= 6.3298102 |
| IMPR= 191.4318395 VDW= 0.0000000 eefxpot= -843.5181042 |
| hbond= 6.4575880 noe= 187.5303426 tDB= 226.7908120 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step= 61 ---- time= 0.4059 ---- delta_t= 0.007261 --*
| E(kin)+E(poten)= 956.577 E(kin)= 1076.315 temperature= 1567.659 |
| E(poten)= -119.7375050 grad= 13.0196205 ANGL= 83.3589229 |
| BOND= 2.5366156 CDIH= 71.7453261 HBDA= 0.0888909 |
| IMPR= 194.6417304 VDW= 0.0000000 eefxpot= -849.5341057 |
| hbond= 2.7141410 noe= 149.0051315 tDB= 225.7058424 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 1600.00
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step= 0 ---- time= 0 ---- delta_t= 0.007261 --*
| E(kin)+E(poten)= 958.543 E(kin)= 1076.315 temperature= 1567.659 |
| E(poten)= -117.7718525 grad= 13.0816534 ANGL= 83.6341204 |
| BOND= 2.5366156 CDIH= 71.7453261 HBDA= 0.0888909 |
| IMPR= 196.2605618 VDW= 0.0000000 eefxpot= -856.5996642 |
| hbond= 2.7141410 noe= 150.4637146 tDB= 231.3844412 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step= 60 ---- time= 0.40285 ---- delta_t= 0.0057859 --*
| E(kin)+E(poten)= 969.341 E(kin)= 1120.318 temperature= 1631.750 |
| E(poten)= -150.9768239 grad= 11.7043591 ANGL= 60.1556951 |
| BOND= 1.9142002 CDIH= 51.8402621 HBDA= 0.0000000 |
| IMPR= 172.8778772 VDW= 0.0000000 eefxpot= -838.3855951 |
| hbond= 2.5349205 noe= 168.1651313 tDB= 229.9206847 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 1587.50
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step= 0 ---- time= 0 ---- delta_t= 0.0057859 --*
| E(kin)+E(poten)= 971.435 E(kin)= 1120.318 temperature= 1631.750 |
| E(poten)= -148.8825117 grad= 11.7623572 ANGL= 60.3543023 |
| BOND= 1.9142002 CDIH= 51.8402621 HBDA= 0.0000000 |
| IMPR= 174.3157187 VDW= 0.0000000 eefxpot= -845.3585268 |
| hbond= 2.5349205 noe= 169.8112630 tDB= 235.7053483 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step= 69 ---- time= 0.40382 ---- delta_t= 0.0057254 --*
| E(kin)+E(poten)= 933.930 E(kin)= 1065.249 temperature= 1551.542 |
| E(poten)= -131.3194648 grad= 13.1007908 ANGL= 81.9149025 |
| BOND= 10.3420832 CDIH= 47.0722100 HBDA= 5.2193551 |
| IMPR= 156.5717205 VDW= 0.0000000 eefxpot= -795.0929574 |
| hbond= 4.9188835 noe= 122.5349467 tDB= 235.1993911 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 1575.00
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step= 0 ---- time= 0 ---- delta_t= 0.0057254 --*
| E(kin)+E(poten)= 936.007 E(kin)= 1065.249 temperature= 1551.542 |
| E(poten)= -129.2426499 grad= 13.1593273 ANGL= 82.1853370 |
| BOND= 10.3420832 CDIH= 47.0722100 HBDA= 5.2193551 |
| IMPR= 157.8739151 VDW= 0.0000000 eefxpot= -801.7056823 |
| hbond= 4.9188835 noe= 123.7344086 tDB= 241.1168399 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step= 66 ---- time= 0.40241 ---- delta_t= 0.0060994 --*
| E(kin)+E(poten)= 976.563 E(kin)= 1068.392 temperature= 1556.120 |
| E(poten)= -91.8294264 grad= 13.5851719 ANGL= 82.6569795 |
| BOND= 5.4516172 CDIH= 62.4537209 HBDA= 2.5635988 |
| IMPR= 203.5328323 VDW= 0.0000000 eefxpot= -829.9042887 |
| hbond= 2.0527135 noe= 136.3244043 tDB= 243.0389956 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 1562.50
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step= 0 ---- time= 0 ---- delta_t= 0.0060994 --*
| E(kin)+E(poten)= 979.075 E(kin)= 1068.392 temperature= 1556.120 |
| E(poten)= -89.3171025 grad= 13.6513101 ANGL= 82.9298616 |
| BOND= 5.4516172 CDIH= 62.4537209 HBDA= 2.5635988 |
| IMPR= 205.2256764 VDW= 0.0000000 eefxpot= -836.8068537 |
| hbond= 2.0527135 noe= 137.6588528 tDB= 249.1537100 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step= 69 ---- time= 0.40463 ---- delta_t= 0.0068148 --*
| E(kin)+E(poten)= 916.850 E(kin)= 1051.606 temperature= 1531.671 |
| E(poten)= -134.7565707 grad= 13.6664020 ANGL= 90.4798420 |
| BOND= 5.0452435 CDIH= 50.9413742 HBDA= 0.0666251 |
| IMPR= 214.5220673 VDW= 0.0000000 eefxpot= -908.1591512 |
| hbond= 3.4713181 noe= 159.0420866 tDB= 249.8340238 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 1550.00
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step= 0 ---- time= 0 ---- delta_t= 0.0068148 --*
| E(kin)+E(poten)= 919.222 E(kin)= 1051.606 temperature= 1531.671 |
| E(poten)= -132.3844103 grad= 13.7335636 ANGL= 90.7785581 |
| BOND= 5.0452435 CDIH= 50.9413742 HBDA= 0.0666251 |
| IMPR= 216.3062708 VDW= 0.0000000 eefxpot= -915.7124102 |
| hbond= 3.4713181 noe= 160.5989309 tDB= 256.1196792 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step= 68 ---- time= 0.40504 ---- delta_t= 0.0067434 --*
| E(kin)+E(poten)= 957.120 E(kin)= 1049.154 temperature= 1528.099 |
| E(poten)= -92.0341510 grad= 14.1298940 ANGL= 72.9204265 |
| BOND= 9.6926405 CDIH= 77.0991619 HBDA= 1.6710842 |
| IMPR= 193.6991387 VDW= 0.0000000 eefxpot= -895.7123016 |
| hbond= 5.0295361 noe= 188.2248702 tDB= 255.3412924 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 1537.50
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step= 0 ---- time= 0 ---- delta_t= 0.0067434 --*
| E(kin)+E(poten)= 959.789 E(kin)= 1049.154 temperature= 1528.099 |
| E(poten)= -89.3653056 grad= 14.1896338 ANGL= 73.1611744 |
| BOND= 9.6926405 CDIH= 77.0991619 HBDA= 1.6710842 |
| IMPR= 195.3101159 VDW= 0.0000000 eefxpot= -903.1618551 |
| hbond= 5.0295361 noe= 190.0673521 tDB= 261.7654843 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step= 67 ---- time= 0.40245 ---- delta_t= 0.0060854 --*
| E(kin)+E(poten)= 883.954 E(kin)= 1052.648 temperature= 1533.188 |
| E(poten)= -168.6936471 grad= 12.1381604 ANGL= 68.1417402 |
| BOND= 5.4404219 CDIH= 54.5136990 HBDA= 0.2178926 |
| IMPR= 160.5339314 VDW= 0.0000000 eefxpot= -910.1023424 |
| hbond= 0.0384647 noe= 190.7429728 tDB= 261.7795726 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 1525.00
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step= 0 ---- time= 0 ---- delta_t= 0.0060854 --*
| E(kin)+E(poten)= 886.398 E(kin)= 1052.648 temperature= 1533.188 |
| E(poten)= -166.2497605 grad= 12.1929493 ANGL= 68.3667020 |
| BOND= 5.4404219 CDIH= 54.5136990 HBDA= 0.2178926 |
| IMPR= 161.8691287 VDW= 0.0000000 eefxpot= -917.6718713 |
| hbond= 0.0384647 noe= 192.6101268 tDB= 268.3656751 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step= 69 ---- time= 0.4004 ---- delta_t= 0.0058313 --*
| E(kin)+E(poten)= 886.453 E(kin)= 1060.976 temperature= 1545.319 |
| E(poten)= -174.5238650 grad= 11.4394568 ANGL= 42.5249307 |
| BOND= 2.4635983 CDIH= 63.7348138 HBDA= 3.0153059 |
| IMPR= 178.8677842 VDW= 0.0000000 eefxpot= -942.1404365 |
| hbond= 0.9814580 noe= 208.4811264 tDB= 267.5475543 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 1512.50
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step= 0 ---- time= 0 ---- delta_t= 0.0058313 --*
| E(kin)+E(poten)= 889.017 E(kin)= 1060.976 temperature= 1545.319 |
| E(poten)= -171.9593045 grad= 11.4979196 ANGL= 42.6653270 |
| BOND= 2.4635983 CDIH= 63.7348138 HBDA= 3.0153059 |
| IMPR= 180.3554237 VDW= 0.0000000 eefxpot= -949.9761981 |
| hbond= 0.9814580 noe= 210.5218833 tDB= 274.2790837 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step= 72 ---- time= 0.40252 ---- delta_t= 0.0056957 --*
| E(kin)+E(poten)= 874.158 E(kin)= 1063.712 temperature= 1549.303 |
| E(poten)= -189.5540974 grad= 11.7015081 ANGL= 46.6804484 |
| BOND= 5.4440883 CDIH= 60.6104263 HBDA= 0.3470940 |
| IMPR= 190.3394264 VDW= 0.0000000 eefxpot= -926.1820888 |
| hbond= 0.0507728 noe= 157.3778159 tDB= 275.7779193 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 1500.00
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step= 0 ---- time= 0 ---- delta_t= 0.0056957 --*
| E(kin)+E(poten)= 876.671 E(kin)= 1063.712 temperature= 1549.303 |
| E(poten)= -187.0410720 grad= 11.7612715 ANGL= 46.8345615 |
| BOND= 5.4440883 CDIH= 60.6104263 HBDA= 0.3470940 |
| IMPR= 191.9224742 VDW= 0.0000000 eefxpot= -933.8851199 |
| hbond= 0.0507728 noe= 158.9183533 tDB= 282.7162775 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step= 68 ---- time= 0.40065 ---- delta_t= 0.0060122 --*
| E(kin)+E(poten)= 838.016 E(kin)= 1053.253 temperature= 1534.070 |
| E(poten)= -215.2373569 grad= 11.9327004 ANGL= 65.5820290 |
| BOND= 8.3814629 CDIH= 42.2508422 HBDA= 3.2895318 |
| IMPR= 180.3706683 VDW= 0.0000000 eefxpot= -950.4454763 |
| hbond= 1.4391909 noe= 154.5102369 tDB= 279.3841574 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 1487.50
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step= 0 ---- time= 0 ---- delta_t= 0.0060122 --*
| E(kin)+E(poten)= 840.369 E(kin)= 1053.253 temperature= 1534.070 |
| E(poten)= -212.8841649 grad= 11.9935424 ANGL= 65.7985386 |
| BOND= 8.3814629 CDIH= 42.2508422 HBDA= 3.2895318 |
| IMPR= 181.8708469 VDW= 0.0000000 eefxpot= -958.3505199 |
| hbond= 1.4391909 noe= 156.0227063 tDB= 286.4132354 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step= 71 ---- time= 0.40522 ---- delta_t= 0.005688 --*
| E(kin)+E(poten)= 839.203 E(kin)= 980.012 temperature= 1427.393 |
| E(poten)= -140.8086520 grad= 13.7066852 ANGL= 93.6025652 |
| BOND= 4.5015343 CDIH= 58.2307625 HBDA= 0.3988521 |
| IMPR= 172.8131097 VDW= 0.0000000 eefxpot= -943.5195384 |
| hbond= 1.4171970 noe= 183.5250952 tDB= 288.2217704 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 1475.00
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step= 0 ---- time= 0 ---- delta_t= 0.005688 --*
| E(kin)+E(poten)= 842.150 E(kin)= 980.012 temperature= 1427.393 |
| E(poten)= -137.8616480 grad= 13.7694746 ANGL= 93.9115961 |
| BOND= 4.5015343 CDIH= 58.2307625 HBDA= 0.3988521 |
| IMPR= 174.2504164 VDW= 0.0000000 eefxpot= -951.3669000 |
| hbond= 1.4171970 noe= 185.3215908 tDB= 295.4733029 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step= 65 ---- time= 0.40316 ---- delta_t= 0.0069651 --*
| E(kin)+E(poten)= 786.388 E(kin)= 1031.491 temperature= 1502.373 |
| E(poten)= -245.1024502 grad= 10.7032582 ANGL= 42.8474251 |
| BOND= 4.4015962 CDIH= 49.3336833 HBDA= 4.2816439 |
| IMPR= 166.1495327 VDW= 0.0000000 eefxpot= -972.6661421 |
| hbond= 7.3276934 noe= 156.7258536 tDB= 296.4962638 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 1462.50
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step= 0 ---- time= 0 ---- delta_t= 0.0069651 --*
| E(kin)+E(poten)= 788.816 E(kin)= 1031.491 temperature= 1502.373 |
| E(poten)= -242.6750699 grad= 10.7614256 ANGL= 42.9888860 |
| BOND= 4.4015962 CDIH= 49.3336833 HBDA= 4.2816439 |
| IMPR= 167.5313972 VDW= 0.0000000 eefxpot= -980.7557996 |
| hbond= 7.3276934 noe= 158.2600061 tDB= 303.9558238 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step= 64 ---- time= 0.4015 ---- delta_t= 0.0065116 --*
| E(kin)+E(poten)= 842.065 E(kin)= 1017.003 temperature= 1481.271 |
| E(poten)= -174.9376830 grad= 12.0865456 ANGL= 47.2123011 |
| BOND= 9.3524639 CDIH= 57.4398313 HBDA= 1.9256317 |
| IMPR= 202.5337779 VDW= 0.0000000 eefxpot= -983.8872689 |
| hbond= 0.9060112 noe= 190.2524516 tDB= 299.3271171 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 1450.00
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step= 0 ---- time= 0 ---- delta_t= 0.0065116 --*
| E(kin)+E(poten)= 845.116 E(kin)= 1017.003 temperature= 1481.271 |
| E(poten)= -171.8872602 grad= 12.1498084 ANGL= 47.3681701 |
| BOND= 9.3524639 CDIH= 57.4398313 HBDA= 1.9256317 |
| IMPR= 204.2182684 VDW= 0.0000000 eefxpot= -992.0703425 |
| hbond= 0.9060112 noe= 192.1147956 tDB= 306.8579100 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step= 65 ---- time= 0.40165 ---- delta_t= 0.0064295 --*
| E(kin)+E(poten)= 876.782 E(kin)= 999.846 temperature= 1456.281 |
| E(poten)= -123.0630325 grad= 14.3712151 ANGL= 81.2330813 |
| BOND= 4.3340711 CDIH= 80.9423848 HBDA= 2.3679683 |
| IMPR= 219.4239190 VDW= 0.0000000 eefxpot= -1000.5658550 |
| hbond= 4.7566531 noe= 169.1387934 tDB= 315.3059515 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 1437.50
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step= 0 ---- time= 0 ---- delta_t= 0.0064295 --*
| E(kin)+E(poten)= 880.142 E(kin)= 999.846 temperature= 1456.281 |
| E(poten)= -119.7031739 grad= 14.4400640 ANGL= 81.5012610 |
| BOND= 4.3340711 CDIH= 80.9423848 HBDA= 2.3679683 |
| IMPR= 221.2488946 VDW= 0.0000000 eefxpot= -1008.8876834 |
| hbond= 4.7566531 noe= 170.7944649 tDB= 323.2388118 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step= 63 ---- time= 0.40329 ---- delta_t= 0.007179 --*
| E(kin)+E(poten)= 788.482 E(kin)= 980.253 temperature= 1427.744 |
| E(poten)= -191.7706893 grad= 13.0052766 ANGL= 58.2279379 |
| BOND= 12.0627935 CDIH= 68.5541453 HBDA= 1.7207752 |
| IMPR= 196.4775928 VDW= 0.0000000 eefxpot= -981.7911211 |
| hbond= 3.1800645 noe= 129.1655243 tDB= 320.6315982 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 1425.00
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step= 0 ---- time= 0 ---- delta_t= 0.007179 --*
| E(kin)+E(poten)= 791.474 E(kin)= 980.253 temperature= 1427.744 |
| E(poten)= -188.7788139 grad= 13.0641299 ANGL= 58.4201791 |
| BOND= 12.0627935 CDIH= 68.5541453 HBDA= 1.7207752 |
| IMPR= 198.1117172 VDW= 0.0000000 eefxpot= -989.9567788 |
| hbond= 3.1800645 noe= 130.4298667 tDB= 328.6984235 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step= 61 ---- time= 0.40377 ---- delta_t= 0.0073704 --*
| E(kin)+E(poten)= 740.575 E(kin)= 999.664 temperature= 1456.018 |
| E(poten)= -259.0891513 grad= 11.2534849 ANGL= 48.4503056 |
| BOND= 1.8056748 CDIH= 76.7629313 HBDA= 0.9819223 |
| IMPR= 155.2353043 VDW= 0.0000000 eefxpot= -1007.9469214 |
| hbond= 9.3063013 noe= 132.9120290 tDB= 323.4033016 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 1412.50
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step= 0 ---- time= 0 ---- delta_t= 0.0073704 --*
| E(kin)+E(poten)= 743.081 E(kin)= 999.664 temperature= 1456.018 |
| E(poten)= -256.5832383 grad= 11.3076698 ANGL= 48.6102578 |
| BOND= 1.8056748 CDIH= 76.7629313 HBDA= 0.9819223 |
| IMPR= 156.5264001 VDW= 0.0000000 eefxpot= -1016.3300400 |
| hbond= 9.3063013 noe= 134.2131483 tDB= 331.5401659 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step= 61 ---- time= 0.40208 ---- delta_t= 0.0073789 --*
| E(kin)+E(poten)= 764.377 E(kin)= 967.420 temperature= 1409.054 |
| E(poten)= -203.0435201 grad= 12.7621363 ANGL= 79.3077873 |
| BOND= 1.4833350 CDIH= 60.3831555 HBDA= 0.9033655 |
| IMPR= 174.9222603 VDW= 0.0000000 eefxpot= -1006.2876215 |
| hbond= 2.2408573 noe= 151.6367471 tDB= 332.3665935 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 1400.00
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step= 0 ---- time= 0 ---- delta_t= 0.0073789 --*
| E(kin)+E(poten)= 767.571 E(kin)= 967.420 temperature= 1409.054 |
| E(poten)= -199.8498358 grad= 12.8252802 ANGL= 79.5696189 |
| BOND= 1.4833350 CDIH= 60.3831555 HBDA= 0.9033655 |
| IMPR= 176.3771121 VDW= 0.0000000 eefxpot= -1014.6570499 |
| hbond= 2.2408573 noe= 153.1210850 tDB= 340.7286848 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step= 64 ---- time= 0.40168 ---- delta_t= 0.0063794 --*
| E(kin)+E(poten)= 756.383 E(kin)= 953.993 temperature= 1389.496 |
| E(poten)= -197.6097167 grad= 14.2641018 ANGL= 102.0422045 |
| BOND= 4.8377689 CDIH= 43.1037992 HBDA= 2.9601747 |
| IMPR= 178.8018584 VDW= 0.0000000 eefxpot= -998.7752897 |
| hbond= 0.3815177 noe= 128.3353106 tDB= 340.7029391 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 1387.50
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step= 0 ---- time= 0 ---- delta_t= 0.0063794 --*
| E(kin)+E(poten)= 759.728 E(kin)= 953.993 temperature= 1389.496 |
| E(poten)= -194.2646655 grad= 14.3335979 ANGL= 102.3790988 |
| BOND= 4.8377689 CDIH= 43.1037992 HBDA= 2.9601747 |
| IMPR= 180.2889396 VDW= 0.0000000 eefxpot= -1007.0820269 |
| hbond= 0.3815177 noe= 129.5914941 tDB= 349.2745684 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step= 65 ---- time= 0.40496 ---- delta_t= 0.0059339 --*
| E(kin)+E(poten)= 710.836 E(kin)= 945.335 temperature= 1376.886 |
| E(poten)= -234.4986178 grad= 13.4211754 ANGL= 80.8194077 |
| BOND= 1.9449043 CDIH= 51.9873229 HBDA= 1.7092381 |
| IMPR= 193.2552143 VDW= 0.0000000 eefxpot= -1053.0332650 |
| hbond= 1.5151069 noe= 138.2001786 tDB= 349.1032744 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 1375.00
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step= 0 ---- time= 0 ---- delta_t= 0.0059339 --*
| E(kin)+E(poten)= 714.088 E(kin)= 945.335 temperature= 1376.886 |
| E(poten)= -231.2466211 grad= 13.4885931 ANGL= 81.0862246 |
| BOND= 1.9449043 CDIH= 51.9873229 HBDA= 1.7092381 |
| IMPR= 194.8625447 VDW= 0.0000000 eefxpot= -1061.7914885 |
| hbond= 1.5151069 noe= 139.5529968 tDB= 357.8865292 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step= 65 ---- time= 0.40353 ---- delta_t= 0.006637 --*
| E(kin)+E(poten)= 729.412 E(kin)= 912.078 temperature= 1328.448 |
| E(poten)= -182.6664337 grad= 14.0791080 ANGL= 84.6672690 |
| BOND= 1.3607085 CDIH= 78.5300874 HBDA= 1.8426407 |
| IMPR= 218.0481665 VDW= 0.0000000 eefxpot= -1080.9496035 |
| hbond= 7.0237863 noe= 151.0824118 tDB= 355.7280996 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 1362.50
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step= 0 ---- time= 0 ---- delta_t= 0.006637 --*
| E(kin)+E(poten)= 732.944 E(kin)= 912.078 temperature= 1328.448 |
| E(poten)= -179.1346680 grad= 14.1478663 ANGL= 84.9467881 |
| BOND= 1.3607085 CDIH= 78.5300874 HBDA= 1.8426407 |
| IMPR= 219.8616791 VDW= 0.0000000 eefxpot= -1089.9398911 |
| hbond= 7.0237863 noe= 152.5614163 tDB= 364.6781168 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step= 63 ---- time= 0.40378 ---- delta_t= 0.0059663 --*
| E(kin)+E(poten)= 708.633 E(kin)= 925.389 temperature= 1347.835 |
| E(poten)= -216.7566961 grad= 12.7486906 ANGL= 71.3619701 |
| BOND= 5.3767310 CDIH= 57.7594366 HBDA= 3.6010447 |
| IMPR= 178.6053011 VDW= 0.0000000 eefxpot= -1052.8972074 |
| hbond= 0.8253381 noe= 150.4083070 tDB= 368.2023828 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 1350.00
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step= 0 ---- time= 0 ---- delta_t= 0.0059663 --*
| E(kin)+E(poten)= 712.333 E(kin)= 925.389 temperature= 1347.835 |
| E(poten)= -213.0568207 grad= 12.8128593 ANGL= 71.5975700 |
| BOND= 5.3767310 CDIH= 57.7594366 HBDA= 3.6010447 |
| IMPR= 180.0907758 VDW= 0.0000000 eefxpot= -1061.6542389 |
| hbond= 0.8253381 noe= 151.8805133 tDB= 377.4660087 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step= 64 ---- time= 0.40218 ---- delta_t= 0.006945 --*
| E(kin)+E(poten)= 708.731 E(kin)= 938.430 temperature= 1366.830 |
| E(poten)= -229.6995413 grad= 12.9263031 ANGL= 65.4040085 |
| BOND= 5.2131284 CDIH= 55.1288513 HBDA= 0.4496100 |
| IMPR= 192.4039809 VDW= 0.0000000 eefxpot= -1067.0598457 |
| hbond= 3.7757776 noe= 139.3371500 tDB= 375.6477976 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 1337.50
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step= 0 ---- time= 0 ---- delta_t= 0.006945 --*
| E(kin)+E(poten)= 712.487 E(kin)= 938.430 temperature= 1366.830 |
| E(poten)= -225.9431959 grad= 12.9928132 ANGL= 65.6199420 |
| BOND= 5.2131284 CDIH= 55.1288513 HBDA= 0.4496100 |
| IMPR= 194.0042142 VDW= 0.0000000 eefxpot= -1075.9346345 |
| hbond= 3.7757776 noe= 140.7010752 tDB= 385.0988398 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step= 68 ---- time= 0.40476 ---- delta_t= 0.0059606 --*
| E(kin)+E(poten)= 729.495 E(kin)= 925.117 temperature= 1347.439 |
| E(poten)= -195.6224469 grad= 14.1007010 ANGL= 90.2345117 |
| BOND= 2.2881987 CDIH= 61.6250133 HBDA= 1.6125930 |
| IMPR= 195.2813000 VDW= 0.0000000 eefxpot= -1083.7684517 |
| hbond= 3.7483885 noe= 152.9795377 tDB= 380.3764618 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 1325.00
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step= 0 ---- time= 0 ---- delta_t= 0.0059606 --*
| E(kin)+E(poten)= 733.470 E(kin)= 925.117 temperature= 1347.439 |
| E(poten)= -191.6466615 grad= 14.1683778 ANGL= 90.5324129 |
| BOND= 2.2881987 CDIH= 61.6250133 HBDA= 1.6125930 |
| IMPR= 196.9054872 VDW= 0.0000000 eefxpot= -1092.7823351 |
| hbond= 3.7483885 noe= 154.4770945 tDB= 389.9464854 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step= 67 ---- time= 0.40551 ---- delta_t= 0.0068989 --*
| E(kin)+E(poten)= 651.057 E(kin)= 913.015 temperature= 1329.811 |
| E(poten)= -261.9577327 grad= 13.2086583 ANGL= 72.8368527 |
| BOND= 2.3810399 CDIH= 73.0472854 HBDA= 2.4385016 |
| IMPR= 158.5862219 VDW= 0.0000000 eefxpot= -1074.9591551 |
| hbond= 0.5170143 noe= 110.0020996 tDB= 393.1924068 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 1312.50
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step= 0 ---- time= 0 ---- delta_t= 0.0068989 --*
| E(kin)+E(poten)= 654.645 E(kin)= 913.015 temperature= 1329.811 |
| E(poten)= -258.3696063 grad= 13.2698553 ANGL= 73.0773160 |
| BOND= 2.3810399 CDIH= 73.0472854 HBDA= 2.4385016 |
| IMPR= 159.9052137 VDW= 0.0000000 eefxpot= -1083.8997947 |
| hbond= 0.5170143 noe= 111.0789012 tDB= 403.0849164 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step= 61 ---- time= 0.40354 ---- delta_t= 0.0074821 --*
| E(kin)+E(poten)= 565.209 E(kin)= 925.014 temperature= 1347.288 |
| E(poten)= -359.8049803 grad= 11.8741416 ANGL= 51.4828805 |
| BOND= 1.5440226 CDIH= 68.8102823 HBDA= 0.4393771 |
| IMPR= 156.9170858 VDW= 0.0000000 eefxpot= -1126.4308949 |
| hbond= 0.3685584 noe= 85.9352157 tDB= 401.1284924 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 1300.00
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step= 0 ---- time= 0 ---- delta_t= 0.0074821 --*
| E(kin)+E(poten)= 568.249 E(kin)= 925.014 temperature= 1347.288 |
| E(poten)= -356.7650537 grad= 11.9329837 ANGL= 51.6528504 |
| BOND= 1.5440226 CDIH= 68.8102823 HBDA= 0.4393771 |
| IMPR= 158.2221465 VDW= 0.0000000 eefxpot= -1135.7992868 |
| hbond= 0.3685584 noe= 86.7763988 tDB= 411.2205971 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step= 64 ---- time= 0.40205 ---- delta_t= 0.0058994 --*
| E(kin)+E(poten)= 590.984 E(kin)= 896.048 temperature= 1305.100 |
| E(poten)= -305.0647310 grad= 12.4569225 ANGL= 77.4093679 |
| BOND= 1.8306771 CDIH= 72.5677501 HBDA= 0.5502201 |
| IMPR= 157.2809570 VDW= 0.0000000 eefxpot= -1137.1137441 |
| hbond= 1.4816271 noe= 115.1849494 tDB= 405.7434644 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 1287.50
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step= 0 ---- time= 0 ---- delta_t= 0.0058994 --*
| E(kin)+E(poten)= 594.426 E(kin)= 896.048 temperature= 1305.100 |
| E(poten)= -301.6229190 grad= 12.5159329 ANGL= 77.6649270 |
| BOND= 1.8306771 CDIH= 72.5677501 HBDA= 0.5502201 |
| IMPR= 158.5890907 VDW= 0.0000000 eefxpot= -1146.5713214 |
| hbond= 1.4816271 noe= 116.3125086 tDB= 415.9516017 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step= 68 ---- time= 0.40556 ---- delta_t= 0.0063412 --*
| E(kin)+E(poten)= 569.437 E(kin)= 879.849 temperature= 1281.505 |
| E(poten)= -310.4118741 grad= 11.8316744 ANGL= 51.7649492 |
| BOND= 3.4723678 CDIH= 56.2225506 HBDA= 2.1285134 |
| IMPR= 172.4213329 VDW= 0.0000000 eefxpot= -1143.0328507 |
| hbond= 0.9981968 noe= 124.6764177 tDB= 420.9366483 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 1275.00
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step= 0 ---- time= 0 ---- delta_t= 0.0063412 --*
| E(kin)+E(poten)= 573.346 E(kin)= 879.849 temperature= 1281.505 |
| E(poten)= -306.5025871 grad= 11.8935329 ANGL= 51.9358540 |
| BOND= 3.4723678 CDIH= 56.2225506 HBDA= 2.1285134 |
| IMPR= 173.8553839 VDW= 0.0000000 eefxpot= -1152.5396062 |
| hbond= 0.9981968 noe= 125.8968414 tDB= 431.5273111 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step= 68 ---- time= 0.401 ---- delta_t= 0.0067312 --*
| E(kin)+E(poten)= 544.493 E(kin)= 884.160 temperature= 1287.784 |
| E(poten)= -339.6667529 grad= 12.5337404 ANGL= 59.2730963 |
| BOND= 7.9181614 CDIH= 36.7179930 HBDA= 0.8253315 |
| IMPR= 188.9943316 VDW= 0.0000000 eefxpot= -1187.0255394 |
| hbond= 0.8254829 noe= 123.4595977 tDB= 429.3447921 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 1262.50
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step= 0 ---- time= 0 ---- delta_t= 0.0067312 --*
| E(kin)+E(poten)= 548.398 E(kin)= 884.160 temperature= 1287.784 |
| E(poten)= -335.7613214 grad= 12.5999669 ANGL= 59.4687803 |
| BOND= 7.9181614 CDIH= 36.7179930 HBDA= 0.8253315 |
| IMPR= 190.5661936 VDW= 0.0000000 eefxpot= -1196.8980068 |
| hbond= 0.8254829 noe= 124.6680590 tDB= 440.1466836 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step= 64 ---- time= 0.40169 ---- delta_t= 0.0064091 --*
| E(kin)+E(poten)= 528.256 E(kin)= 856.154 temperature= 1246.993 |
| E(poten)= -327.8978050 grad= 12.5274609 ANGL= 66.4659569 |
| BOND= 4.2920189 CDIH= 56.0483637 HBDA= 5.1617991 |
| IMPR= 153.1575311 VDW= 0.0000000 eefxpot= -1178.0434538 |
| hbond= 0.8173952 noe= 117.8606809 tDB= 446.3419030 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 1250.00
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step= 0 ---- time= 0 ---- delta_t= 0.0064091 --*
| E(kin)+E(poten)= 532.335 E(kin)= 856.154 temperature= 1246.993 |
| E(poten)= -323.8190498 grad= 12.5873771 ANGL= 66.6853930 |
| BOND= 4.2920189 CDIH= 56.0483637 HBDA= 5.1617991 |
| IMPR= 154.4313688 VDW= 0.0000000 eefxpot= -1187.8414453 |
| hbond= 0.8173952 noe= 119.0143885 tDB= 457.5716684 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step= 67 ---- time= 0.4044 ---- delta_t= 0.0061709 --*
| E(kin)+E(poten)= 545.719 E(kin)= 872.807 temperature= 1271.248 |
| E(poten)= -327.0879644 grad= 12.5400878 ANGL= 70.7261639 |
| BOND= 2.1658488 CDIH= 60.1031209 HBDA= 1.0139868 |
| IMPR= 174.6962975 VDW= 0.0000000 eefxpot= -1215.4229390 |
| hbond= 0.1401054 noe= 129.2991706 tDB= 450.1902808 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 1237.50
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step= 0 ---- time= 0 ---- delta_t= 0.0061709 --*
| E(kin)+E(poten)= 549.889 E(kin)= 872.807 temperature= 1271.248 |
| E(poten)= -322.9180737 grad= 12.6057750 ANGL= 70.9596586 |
| BOND= 2.1658488 CDIH= 60.1031209 HBDA= 1.0139868 |
| IMPR= 176.1492504 VDW= 0.0000000 eefxpot= -1225.5316376 |
| hbond= 0.1401054 noe= 130.5648930 tDB= 461.5167001 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step= 68 ---- time= 0.40395 ---- delta_t= 0.0070352 --*
| E(kin)+E(poten)= 556.514 E(kin)= 846.348 temperature= 1232.711 |
| E(poten)= -289.8335761 grad= 12.8994260 ANGL= 74.0380021 |
| BOND= 1.4926304 CDIH= 55.0500959 HBDA= 1.6334140 |
| IMPR= 154.7419875 VDW= 0.0000000 eefxpot= -1211.0827047 |
| hbond= 6.7980514 noe= 165.0881464 tDB= 462.4068009 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 1225.00
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step= 0 ---- time= 0 ---- delta_t= 0.0070352 --*
| E(kin)+E(poten)= 561.223 E(kin)= 846.348 temperature= 1232.711 |
| E(poten)= -285.1249204 grad= 12.9649147 ANGL= 74.2824315 |
| BOND= 1.4926304 CDIH= 55.0500959 HBDA= 1.6334140 |
| IMPR= 156.0289731 VDW= 0.0000000 eefxpot= -1221.1552520 |
| hbond= 6.7980514 noe= 166.7041164 tDB= 474.0406189 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step= 66 ---- time= 0.40158 ---- delta_t= 0.0069416 --*
| E(kin)+E(poten)= 529.648 E(kin)= 865.395 temperature= 1260.453 |
| E(poten)= -335.7471285 grad= 12.6007830 ANGL= 50.2535659 |
| BOND= 5.8720226 CDIH= 66.6732786 HBDA= 0.2761718 |
| IMPR= 171.3754383 VDW= 0.0000000 eefxpot= -1231.9627910 |
| hbond= 0.9189465 noe= 126.2270603 tDB= 474.6191784 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 1212.50
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step= 0 ---- time= 0 ---- delta_t= 0.0069416 --*
| E(kin)+E(poten)= 534.169 E(kin)= 865.395 temperature= 1260.453 |
| E(poten)= -331.2256467 grad= 12.6629534 ANGL= 50.4194790 |
| BOND= 5.8720226 CDIH= 66.6732786 HBDA= 0.2761718 |
| IMPR= 172.8008114 VDW= 0.0000000 eefxpot= -1242.2093388 |
| hbond= 0.9189465 noe= 127.4626657 tDB= 486.5603164 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step= 68 ---- time= 0.40595 ---- delta_t= 0.0064557 --*
| E(kin)+E(poten)= 517.290 E(kin)= 832.443 temperature= 1212.459 |
| E(poten)= -315.1529738 grad= 12.8251590 ANGL= 73.9414236 |
| BOND= 2.5723537 CDIH= 45.3197095 HBDA= 3.4443885 |
| IMPR= 165.4294663 VDW= 0.0000000 eefxpot= -1217.9416442 |
| hbond= 2.9820590 noe= 120.4578198 tDB= 488.6414500 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 1200.00
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step= 0 ---- time= 0 ---- delta_t= 0.0064557 --*
| E(kin)+E(poten)= 522.254 E(kin)= 832.443 temperature= 1212.459 |
| E(poten)= -310.1895738 grad= 12.8914238 ANGL= 74.1855382 |
| BOND= 2.5723537 CDIH= 45.3197095 HBDA= 3.4443885 |
| IMPR= 166.8053363 VDW= 0.0000000 eefxpot= -1228.0712144 |
| hbond= 2.9820590 noe= 121.6369683 tDB= 500.9352872 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step= 70 ---- time= 0.4057 ---- delta_t= 0.0056715 --*
| E(kin)+E(poten)= 500.213 E(kin)= 805.963 temperature= 1173.891 |
| E(poten)= -305.7503407 grad= 13.4178095 ANGL= 86.0052017 |
| BOND= 1.8023983 CDIH= 69.8330572 HBDA= 2.3410004 |
| IMPR= 152.0341961 VDW= 0.0000000 eefxpot= -1249.9397057 |
| hbond= 3.3582167 noe= 127.7994542 tDB= 501.0158405 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 1187.50
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step= 0 ---- time= 0 ---- delta_t= 0.0056715 --*
| E(kin)+E(poten)= 505.222 E(kin)= 805.963 temperature= 1173.891 |
| E(poten)= -300.7416226 grad= 13.4805789 ANGL= 86.2891363 |
| BOND= 1.8023983 CDIH= 69.8330572 HBDA= 2.3410004 |
| IMPR= 153.2986939 VDW= 0.0000000 eefxpot= -1260.3356961 |
| hbond= 3.3582167 noe= 129.0504752 tDB= 513.6210956 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step= 65 ---- time= 0.40025 ---- delta_t= 0.0057887 --*
| E(kin)+E(poten)= 468.552 E(kin)= 796.206 temperature= 1159.679 |
| E(poten)= -327.6540573 grad= 13.1457349 ANGL= 69.8011380 |
| BOND= 5.0625102 CDIH= 69.6412588 HBDA= 0.9074445 |
| IMPR= 149.8005208 VDW= 0.0000000 eefxpot= -1213.9737965 |
| hbond= 0.2561621 noe= 79.0265197 tDB= 511.8241852 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 1175.00
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step= 0 ---- time= 0 ---- delta_t= 0.0057887 --*
| E(kin)+E(poten)= 473.583 E(kin)= 796.206 temperature= 1159.679 |
| E(poten)= -322.6235779 grad= 13.2060814 ANGL= 70.0315869 |
| BOND= 5.0625102 CDIH= 69.6412588 HBDA= 0.9074445 |
| IMPR= 151.0464226 VDW= 0.0000000 eefxpot= -1224.0705050 |
| hbond= 0.2561621 noe= 79.8001016 tDB= 524.7014403 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step= 75 ---- time= 0.40046 ---- delta_t= 0.0054403 --*
| E(kin)+E(poten)= 494.007 E(kin)= 801.844 temperature= 1167.891 |
| E(poten)= -307.8367463 grad= 12.9434280 ANGL= 66.4501919 |
| BOND= 2.3509714 CDIH= 64.6886917 HBDA= 1.5725813 |
| IMPR= 154.7022331 VDW= 0.0000000 eefxpot= -1252.9741936 |
| hbond= 0.8789401 noe= 120.5194359 tDB= 533.9744020 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 1162.50
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step= 0 ---- time= 0 ---- delta_t= 0.0054403 --*
| E(kin)+E(poten)= 499.707 E(kin)= 801.844 temperature= 1167.891 |
| E(poten)= -302.1375954 grad= 13.0047057 ANGL= 66.6695757 |
| BOND= 2.3509714 CDIH= 64.6886917 HBDA= 1.5725813 |
| IMPR= 155.9888965 VDW= 0.0000000 eefxpot= -1263.3952200 |
| hbond= 0.8789401 noe= 121.6991692 tDB= 547.4087988 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step= 77 ---- time= 0.40341 ---- delta_t= 0.0060921 --*
| E(kin)+E(poten)= 465.295 E(kin)= 790.326 temperature= 1151.115 |
| E(poten)= -325.0304087 grad= 12.6031134 ANGL= 65.6690638 |
| BOND= 2.0120991 CDIH= 49.1534343 HBDA= 0.4928023 |
| IMPR= 173.6746520 VDW= 0.0000000 eefxpot= -1293.0564158 |
| hbond= 0.1526243 noe= 128.5234136 tDB= 548.3479177 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 1150.00
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step= 0 ---- time= 0 ---- delta_t= 0.0060921 --*
| E(kin)+E(poten)= 471.256 E(kin)= 790.326 temperature= 1151.115 |
| E(poten)= -319.0695369 grad= 12.6708762 ANGL= 65.8858644 |
| BOND= 2.0120991 CDIH= 49.1534343 HBDA= 0.4928023 |
| IMPR= 175.1191151 VDW= 0.0000000 eefxpot= -1303.8108484 |
| hbond= 0.1526243 noe= 129.7814628 tDB= 562.1439092 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step= 68 ---- time= 0.40054 ---- delta_t= 0.0068867 --*
| E(kin)+E(poten)= 397.032 E(kin)= 815.224 temperature= 1187.379 |
| E(poten)= -418.1921693 grad= 9.8852176 ANGL= 40.4914853 |
| BOND= 2.4393684 CDIH= 39.6011122 HBDA= 2.3722225 |
| IMPR= 119.3290939 VDW= 0.0000000 eefxpot= -1294.0333076 |
| hbond= 0.2802284 noe= 120.4307407 tDB= 550.8968871 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 1137.50
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step= 0 ---- time= 0 ---- delta_t= 0.0068867 --*
| E(kin)+E(poten)= 402.435 E(kin)= 815.224 temperature= 1187.379 |
| E(poten)= -412.7893085 grad= 9.9437702 ANGL= 40.6251657 |
| BOND= 2.4393684 CDIH= 39.6011122 HBDA= 2.3722225 |
| IMPR= 120.3215481 VDW= 0.0000000 eefxpot= -1304.7957183 |
| hbond= 0.2802284 noe= 121.6096269 tDB= 564.7571377 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step= 65 ---- time= 0.40027 ---- delta_t= 0.0063687 --*
| E(kin)+E(poten)= 405.085 E(kin)= 786.229 temperature= 1145.147 |
| E(poten)= -381.1439203 grad= 12.4473684 ANGL= 56.9517489 |
| BOND= 5.6300792 CDIH= 57.2660152 HBDA= 1.8297978 |
| IMPR= 151.4424666 VDW= 0.0000000 eefxpot= -1314.9061783 |
| hbond= 1.3934374 noe= 94.6410325 tDB= 564.6076804 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 1125.00
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step= 0 ---- time= 0 ---- delta_t= 0.0063687 --*
| E(kin)+E(poten)= 410.728 E(kin)= 786.229 temperature= 1145.147 |
| E(poten)= -375.5010716 grad= 12.5095001 ANGL= 57.1397718 |
| BOND= 5.6300792 CDIH= 57.2660152 HBDA= 1.8297978 |
| IMPR= 152.7020302 VDW= 0.0000000 eefxpot= -1325.8423973 |
| hbond= 1.3934374 noe= 95.5674932 tDB= 578.8127008 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step= 66 ---- time= 0.40293 ---- delta_t= 0.0061086 --*
| E(kin)+E(poten)= 434.942 E(kin)= 753.732 temperature= 1097.815 |
| E(poten)= -318.7895753 grad= 13.4584888 ANGL= 66.2334595 |
| BOND= 3.8174535 CDIH= 69.8684489 HBDA= 1.2832833 |
| IMPR= 170.6056731 VDW= 0.0000000 eefxpot= -1306.1828798 |
| hbond= 4.6390057 noe= 85.1625721 tDB= 585.7834084 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 1112.50
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step= 0 ---- time= 0 ---- delta_t= 0.0061086 --*
| E(kin)+E(poten)= 441.288 E(kin)= 753.732 temperature= 1097.815 |
| E(poten)= -312.4439003 grad= 13.5247920 ANGL= 66.4521229 |
| BOND= 3.8174535 CDIH= 69.8684489 HBDA= 1.2832833 |
| IMPR= 172.0246200 VDW= 0.0000000 eefxpot= -1317.0465518 |
| hbond= 4.6390057 noe= 85.9961922 tDB= 600.5215251 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step= 70 ---- time= 0.40368 ---- delta_t= 0.0065436 --*
| E(kin)+E(poten)= 436.512 E(kin)= 759.851 temperature= 1106.728 |
| E(poten)= -323.3391637 grad= 12.8096298 ANGL= 60.6213460 |
| BOND= 11.7691291 CDIH= 57.6077915 HBDA= 1.8155404 |
| IMPR= 139.5625189 VDW= 0.0000000 eefxpot= -1296.1958729 |
| hbond= 5.4022967 noe= 101.8740281 tDB= 594.2040585 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 1100.00
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step= 0 ---- time= 0 ---- delta_t= 0.0065436 --*
| E(kin)+E(poten)= 443.039 E(kin)= 759.851 temperature= 1106.728 |
| E(poten)= -316.8121905 grad= 12.8702067 ANGL= 60.8214852 |
| BOND= 11.7691291 CDIH= 57.6077915 HBDA= 1.8155404 |
| IMPR= 140.7232840 VDW= 0.0000000 eefxpot= -1306.9765531 |
| hbond= 5.4022967 noe= 102.8712314 tDB= 609.1536043 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step= 70 ---- time= 0.40412 ---- delta_t= 0.0059737 --*
| E(kin)+E(poten)= 414.916 E(kin)= 750.035 temperature= 1092.430 |
| E(poten)= -335.1189217 grad= 13.3122314 ANGL= 73.4951168 |
| BOND= 3.4033177 CDIH= 64.1911785 HBDA= 1.6107352 |
| IMPR= 174.6638812 VDW= 0.0000000 eefxpot= -1362.4842987 |
| hbond= 0.6696997 noe= 105.3873265 tDB= 603.9441214 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 1087.50
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step= 0 ---- time= 0 ---- delta_t= 0.0059737 --*
| E(kin)+E(poten)= 421.506 E(kin)= 750.035 temperature= 1092.430 |
| E(poten)= -328.5287806 grad= 13.3794529 ANGL= 73.7377601 |
| BOND= 3.4033177 CDIH= 64.1911785 HBDA= 1.6107352 |
| IMPR= 176.1165720 VDW= 0.0000000 eefxpot= -1373.8161686 |
| hbond= 0.6696997 noe= 106.4189874 tDB= 619.1391374 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step= 74 ---- time= 0.40437 ---- delta_t= 0.0064376 --*
| E(kin)+E(poten)= 416.524 E(kin)= 748.334 temperature= 1089.953 |
| E(poten)= -331.8094022 grad= 12.6416340 ANGL= 65.9935753 |
| BOND= 3.7318013 CDIH= 36.0194343 HBDA= 1.9656019 |
| IMPR= 198.0487925 VDW= 0.0000000 eefxpot= -1369.1191548 |
| hbond= 0.1696650 noe= 109.8898887 tDB= 621.4909937 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 1075.00
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step= 0 ---- time= 0 ---- delta_t= 0.0064376 --*
| E(kin)+E(poten)= 423.714 E(kin)= 748.334 temperature= 1089.953 |
| E(poten)= -324.6194961 grad= 12.7174616 ANGL= 66.2114514 |
| BOND= 3.7318013 CDIH= 36.0194343 HBDA= 1.9656019 |
| IMPR= 199.6959649 VDW= 0.0000000 eefxpot= -1380.5061233 |
| hbond= 0.1696650 noe= 110.9655096 tDB= 637.1271988 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step= 74 ---- time= 0.40467 ---- delta_t= 0.0062579 --*
| E(kin)+E(poten)= 406.387 E(kin)= 721.864 temperature= 1051.400 |
| E(poten)= -315.4776455 grad= 13.3334356 ANGL= 73.0831797 |
| BOND= 5.4550197 CDIH= 74.8605304 HBDA= 0.6090274 |
| IMPR= 159.7901410 VDW= 0.0000000 eefxpot= -1382.2988115 |
| hbond= 0.3160619 noe= 114.9853761 tDB= 637.7218298 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 1062.50
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step= 0 ---- time= 0 ---- delta_t= 0.0062579 --*
| E(kin)+E(poten)= 413.630 E(kin)= 721.864 temperature= 1051.400 |
| E(poten)= -308.2339196 grad= 13.3974734 ANGL= 73.3244585 |
| BOND= 5.4550197 CDIH= 74.8605304 HBDA= 0.6090274 |
| IMPR= 161.1191443 VDW= 0.0000000 eefxpot= -1393.7956392 |
| hbond= 0.3160619 noe= 116.1109956 tDB= 653.7664818 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step= 69 ---- time= 0.4 ---- delta_t= 0.0062858 --*
| E(kin)+E(poten)= 351.550 E(kin)= 737.418 temperature= 1074.054 |
| E(poten)= -385.8681778 grad= 12.1322014 ANGL= 62.8001785 |
| BOND= 1.6204568 CDIH= 57.5970602 HBDA= 1.4209542 |
| IMPR= 152.4356305 VDW= 0.0000000 eefxpot= -1397.7967914 |
| hbond= 0.0742157 noe= 79.9337521 tDB= 656.0463656 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 1050.00
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step= 0 ---- time= 0 ---- delta_t= 0.0062858 --*
| E(kin)+E(poten)= 358.688 E(kin)= 737.418 temperature= 1074.054 |
| E(poten)= -378.7304189 grad= 12.1991914 ANGL= 63.0075117 |
| BOND= 1.6204568 CDIH= 57.5970602 HBDA= 1.4209542 |
| IMPR= 153.7034354 VDW= 0.0000000 eefxpot= -1409.4222462 |
| hbond= 0.0742157 noe= 80.7161927 tDB= 672.5520006 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step= 73 ---- time= 0.40018 ---- delta_t= 0.0060523 --*
| E(kin)+E(poten)= 342.560 E(kin)= 724.086 temperature= 1054.636 |
| E(poten)= -381.5258617 grad= 11.1608966 ANGL= 49.2407793 |
| BOND= 1.9854027 CDIH= 38.8176872 HBDA= 1.2096520 |
| IMPR= 154.0408963 VDW= 0.0000000 eefxpot= -1392.8441175 |
| hbond= 0.5481007 noe= 85.9218428 tDB= 679.5538948 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 1037.50
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step= 0 ---- time= 0 ---- delta_t= 0.0060523 --*
| E(kin)+E(poten)= 350.358 E(kin)= 724.086 temperature= 1054.636 |
| E(poten)= -373.7282493 grad= 11.2258507 ANGL= 49.4033407 |
| BOND= 1.9854027 CDIH= 38.8176872 HBDA= 1.2096520 |
| IMPR= 155.3220572 VDW= 0.0000000 eefxpot= -1404.4284268 |
| hbond= 0.5481007 noe= 86.7628944 tDB= 696.6510428 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step= 69 ---- time= 0.40531 ---- delta_t= 0.006148 --*
| E(kin)+E(poten)= 350.915 E(kin)= 712.239 temperature= 1037.380 |
| E(poten)= -361.3236578 grad= 12.2937202 ANGL= 67.0230129 |
| BOND= 2.5572584 CDIH= 32.7980439 HBDA= 0.5188563 |
| IMPR= 152.6847763 VDW= 0.0000000 eefxpot= -1402.6394415 |
| hbond= 2.0287838 noe= 92.6057231 tDB= 691.0993290 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 1025.00
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step= 0 ---- time= 0 ---- delta_t= 0.006148 --*
| E(kin)+E(poten)= 359.034 E(kin)= 712.239 temperature= 1037.380 |
| E(poten)= -353.2042504 grad= 12.3638263 ANGL= 67.2442869 |
| BOND= 2.5572584 CDIH= 32.7980439 HBDA= 0.5188563 |
| IMPR= 153.9546664 VDW= 0.0000000 eefxpot= -1414.3052931 |
| hbond= 2.0287838 noe= 93.5122467 tDB= 708.4869003 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step= 67 ---- time= 0.40506 ---- delta_t= 0.0063247 --*
| E(kin)+E(poten)= 328.494 E(kin)= 709.847 temperature= 1033.896 |
| E(poten)= -381.3533610 grad= 11.1599639 ANGL= 52.3294205 |
| BOND= 1.5098939 CDIH= 14.4102611 HBDA= 2.1820792 |
| IMPR= 153.0519643 VDW= 0.0000000 eefxpot= -1398.3990323 |
| hbond= 0.2555269 noe= 92.7858139 tDB= 700.5207116 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 1012.50
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step= 0 ---- time= 0 ---- delta_t= 0.0063247 --*
| E(kin)+E(poten)= 336.842 E(kin)= 709.847 temperature= 1033.896 |
| E(poten)= -373.0053911 grad= 11.2354187 ANGL= 52.5021878 |
| BOND= 1.5098939 CDIH= 14.4102611 HBDA= 2.1820792 |
| IMPR= 154.3249187 VDW= 0.0000000 eefxpot= -1410.0297111 |
| hbond= 0.2555269 noe= 93.6940603 tDB= 718.1453922 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step= 66 ---- time= 0.40291 ---- delta_t= 0.0065167 --*
| E(kin)+E(poten)= 341.858 E(kin)= 694.668 temperature= 1011.788 |
| E(poten)= -352.8099473 grad= 11.7607183 ANGL= 44.7703327 |
| BOND= 2.4145804 CDIH= 82.0165687 HBDA= 2.5574085 |
| IMPR= 133.8873798 VDW= 0.0000000 eefxpot= -1450.6071426 |
| hbond= 1.9522688 noe= 100.4266246 tDB= 729.7720318 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 1000.00
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step= 0 ---- time= 0 ---- delta_t= 0.0065167 --*
| E(kin)+E(poten)= 350.398 E(kin)= 694.668 temperature= 1011.788 |
| E(poten)= -344.2697296 grad= 11.8183297 ANGL= 44.9181392 |
| BOND= 2.4145804 CDIH= 82.0165687 HBDA= 2.5574085 |
| IMPR= 135.0009243 VDW= 0.0000000 eefxpot= -1462.6718767 |
| hbond= 1.9522688 noe= 101.4096740 tDB= 748.1325832 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step= 69 ---- time= 0.40154 ---- delta_t= 0.0056927 --*
| E(kin)+E(poten)= 341.562 E(kin)= 677.760 temperature= 987.161 |
| E(poten)= -336.1972842 grad= 13.5779930 ANGL= 75.6720715 |
| BOND= 4.1502810 CDIH= 45.8834753 HBDA= 4.4525174 |
| IMPR= 160.5312576 VDW= 0.0000000 eefxpot= -1479.6213699 |
| hbond= 3.2058804 noe= 106.4789694 tDB= 743.0496330 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 987.50
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step= 0 ---- time= 0 ---- delta_t= 0.0056927 --*
| E(kin)+E(poten)= 350.578 E(kin)= 677.760 temperature= 987.161 |
| E(poten)= -327.1815611 grad= 13.6505569 ANGL= 75.9218981 |
| BOND= 4.1502810 CDIH= 45.8834753 HBDA= 4.4525174 |
| IMPR= 161.8664136 VDW= 0.0000000 eefxpot= -1491.9275422 |
| hbond= 3.2058804 noe= 107.5212517 tDB= 761.7442636 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step= 68 ---- time= 0.40549 ---- delta_t= 0.006571 --*
| E(kin)+E(poten)= 310.679 E(kin)= 676.208 temperature= 984.901 |
| E(poten)= -365.5283053 grad= 11.3569979 ANGL= 55.0190987 |
| BOND= 2.1487887 CDIH= 38.4624035 HBDA= 1.4840806 |
| IMPR= 141.3598695 VDW= 0.0000000 eefxpot= -1504.0966986 |
| hbond= 0.2367594 noe= 133.8681979 tDB= 765.9891950 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 975.00
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step= 0 ---- time= 0 ---- delta_t= 0.006571 --*
| E(kin)+E(poten)= 320.109 E(kin)= 676.208 temperature= 984.901 |
| E(poten)= -356.0985080 grad= 11.4239921 ANGL= 55.2007388 |
| BOND= 2.1487887 CDIH= 38.4624035 HBDA= 1.4840806 |
| IMPR= 142.5355870 VDW= 0.0000000 eefxpot= -1516.6065627 |
| hbond= 0.2367594 noe= 135.1786344 tDB= 785.2610624 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step= 70 ---- time= 0.4065 ---- delta_t= 0.0068368 --*
| E(kin)+E(poten)= 341.811 E(kin)= 657.438 temperature= 957.562 |
| E(poten)= -315.6265155 grad= 12.9118764 ANGL= 58.5317145 |
| BOND= 6.9591087 CDIH= 64.6801033 HBDA= 0.9669712 |
| IMPR= 156.3712984 VDW= 0.0000000 eefxpot= -1470.3652444 |
| hbond= 0.0000000 noe= 95.3197121 tDB= 771.9098208 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 962.50
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step= 0 ---- time= 0 ---- delta_t= 0.0068368 --*
| E(kin)+E(poten)= 351.430 E(kin)= 657.438 temperature= 957.562 |
| E(poten)= -306.0078353 grad= 12.9790997 ANGL= 58.7249544 |
| BOND= 6.9591087 CDIH= 64.6801033 HBDA= 0.9669712 |
| IMPR= 157.6718226 VDW= 0.0000000 eefxpot= -1482.5941231 |
| hbond= 0.0000000 noe= 96.2528116 tDB= 791.3305160 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step= 63 ---- time= 0.40036 ---- delta_t= 0.0060136 --*
| E(kin)+E(poten)= 215.681 E(kin)= 657.204 temperature= 957.222 |
| E(poten)= -441.5232313 grad= 12.2037535 ANGL= 61.8170735 |
| BOND= 3.4677163 CDIH= 57.1128858 HBDA= 0.7110885 |
| IMPR= 136.0675181 VDW= 0.0000000 eefxpot= -1556.6054297 |
| hbond= 2.9707866 noe= 75.4071496 tDB= 777.5279799 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 950.00
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step= 0 ---- time= 0 ---- delta_t= 0.0060136 --*
| E(kin)+E(poten)= 224.370 E(kin)= 657.204 temperature= 957.222 |
| E(poten)= -432.8337038 grad= 12.2659415 ANGL= 62.0211611 |
| BOND= 3.4677163 CDIH= 57.1128858 HBDA= 0.7110885 |
| IMPR= 137.1992137 VDW= 0.0000000 eefxpot= -1569.5519682 |
| hbond= 2.9707866 noe= 76.1452637 tDB= 797.0901488 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step= 64 ---- time= 0.40571 ---- delta_t= 0.0071309 --*
| E(kin)+E(poten)= 256.982 E(kin)= 652.168 temperature= 949.887 |
| E(poten)= -395.1860031 grad= 11.5117777 ANGL= 56.7241427 |
| BOND= 1.8539819 CDIH= 44.6749019 HBDA= 1.9349767 |
| IMPR= 121.3650670 VDW= 0.0000000 eefxpot= -1544.2335349 |
| hbond= 0.5980293 noe= 110.8187202 tDB= 811.0777121 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 937.50
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step= 0 ---- time= 0 ---- delta_t= 0.0071309 --*
| E(kin)+E(poten)= 266.826 E(kin)= 652.168 temperature= 949.887 |
| E(poten)= -385.3419226 grad= 11.5741702 ANGL= 56.9114152 |
| BOND= 1.8539819 CDIH= 44.6749019 HBDA= 1.9349767 |
| IMPR= 122.3744646 VDW= 0.0000000 eefxpot= -1557.0769813 |
| hbond= 0.5980293 noe= 111.9034990 tDB= 831.4837900 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step= 69 ---- time= 0.40175 ---- delta_t= 0.0062157 --*
| E(kin)+E(poten)= 215.264 E(kin)= 657.252 temperature= 957.292 |
| E(poten)= -441.9883346 grad= 10.9533471 ANGL= 51.0764765 |
| BOND= 1.2924370 CDIH= 44.3532894 HBDA= 1.5579228 |
| IMPR= 125.9084964 VDW= 0.0000000 eefxpot= -1579.6436028 |
| hbond= 0.1138697 noe= 86.3577620 tDB= 826.9950144 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 925.00
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step= 0 ---- time= 0 ---- delta_t= 0.0062157 --*
| E(kin)+E(poten)= 224.993 E(kin)= 657.252 temperature= 957.292 |
| E(poten)= -432.2586728 grad= 11.0175943 ANGL= 51.2451008 |
| BOND= 1.2924370 CDIH= 44.3532894 HBDA= 1.5579228 |
| IMPR= 126.9556876 VDW= 0.0000000 eefxpot= -1592.7816262 |
| hbond= 0.1138697 noe= 87.2031097 tDB= 847.8015365 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step= 72 ---- time= 0.40387 ---- delta_t= 0.0057008 --*
| E(kin)+E(poten)= 250.716 E(kin)= 641.313 temperature= 934.076 |
| E(poten)= -390.5963905 grad= 11.9109150 ANGL= 59.8021317 |
| BOND= 2.2867781 CDIH= 41.6968482 HBDA= 2.7036944 |
| IMPR= 147.0884052 VDW= 0.0000000 eefxpot= -1572.4140906 |
| hbond= 0.4614514 noe= 79.1117451 tDB= 848.6666459 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 912.50
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step= 0 ---- time= 0 ---- delta_t= 0.0057008 --*
| E(kin)+E(poten)= 261.186 E(kin)= 641.313 temperature= 934.076 |
| E(poten)= -380.1270449 grad= 11.9802040 ANGL= 59.9995654 |
| BOND= 2.2867781 CDIH= 41.6968482 HBDA= 2.7036944 |
| IMPR= 148.3117546 VDW= 0.0000000 eefxpot= -1585.4920204 |
| hbond= 0.4614514 noe= 79.8861529 tDB= 870.0187304 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step= 66 ---- time= 0.4012 ---- delta_t= 0.0079023 --*
| E(kin)+E(poten)= 250.678 E(kin)= 624.522 temperature= 909.621 |
| E(poten)= -373.8441344 grad= 12.7526236 ANGL= 67.8431248 |
| BOND= 5.2776442 CDIH= 37.2065140 HBDA= 4.0581970 |
| IMPR= 147.1303796 VDW= 0.0000000 eefxpot= -1572.2335392 |
| hbond= 0.6176793 noe= 67.3535133 tDB= 868.9023526 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 900.00
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step= 0 ---- time= 0 ---- delta_t= 0.0079023 --*
| E(kin)+E(poten)= 261.570 E(kin)= 624.522 temperature= 909.621 |
| E(poten)= -362.9527778 grad= 12.8221932 ANGL= 68.0671057 |
| BOND= 5.2776442 CDIH= 37.2065140 HBDA= 4.0581970 |
| IMPR= 148.3540775 VDW= 0.0000000 eefxpot= -1585.3099608 |
| hbond= 0.6176793 noe= 68.0128423 tDB= 890.7631230 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step= 67 ---- time= 0.40155 ---- delta_t= 0.0055958 --*
| E(kin)+E(poten)= 242.853 E(kin)= 606.763 temperature= 883.754 |
| E(poten)= -363.9105211 grad= 12.3313420 ANGL= 67.2824997 |
| BOND= 2.2974908 CDIH= 48.8260844 HBDA= 0.1934719 |
| IMPR= 139.4135062 VDW= 0.0000000 eefxpot= -1591.0715164 |
| hbond= 0.3890384 noe= 77.7172575 tDB= 891.0416465 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 887.50
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step= 0 ---- time= 0 ---- delta_t= 0.0055958 --*
| E(kin)+E(poten)= 254.180 E(kin)= 606.763 temperature= 883.754 |
| E(poten)= -352.5831322 grad= 12.3991981 ANGL= 67.5046275 |
| BOND= 2.2974908 CDIH= 48.8260844 HBDA= 0.1934719 |
| IMPR= 140.5730173 VDW= 0.0000000 eefxpot= -1604.3045608 |
| hbond= 0.3890384 noe= 78.4779890 tDB= 913.4597094 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step= 72 ---- time= 0.40239 ---- delta_t= 0.0064403 --*
| E(kin)+E(poten)= 241.171 E(kin)= 598.645 temperature= 871.929 |
| E(poten)= -357.4738459 grad= 12.2880641 ANGL= 58.6482059 |
| BOND= 2.9812528 CDIH= 51.4061152 HBDA= 0.8339899 |
| IMPR= 148.1599138 VDW= 0.0000000 eefxpot= -1630.4427162 |
| hbond= 2.1298837 noe= 92.0027219 tDB= 916.8067871 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 875.00
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step= 0 ---- time= 0 ---- delta_t= 0.0064403 --*
| E(kin)+E(poten)= 253.003 E(kin)= 598.645 temperature= 871.929 |
| E(poten)= -345.6415835 grad= 12.3579573 ANGL= 58.8418317 |
| BOND= 2.9812528 CDIH= 51.4061152 HBDA= 0.8339899 |
| IMPR= 149.3921593 VDW= 0.0000000 eefxpot= -1644.0031026 |
| hbond= 2.1298837 noe= 92.9033251 tDB= 939.8729614 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step= 69 ---- time= 0.40023 ---- delta_t= 0.005883 --*
| E(kin)+E(poten)= 217.207 E(kin)= 611.815 temperature= 891.112 |
| E(poten)= -394.6074880 grad= 11.4936295 ANGL= 56.2035345 |
| BOND= 2.7992136 CDIH= 51.2576811 HBDA= 0.0735061 |
| IMPR= 111.0572279 VDW= 0.0000000 eefxpot= -1631.4480185 |
| hbond= 2.2510011 noe= 80.4265535 tDB= 932.7718127 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 862.50
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step= 0 ---- time= 0 ---- delta_t= 0.005883 --*
| E(kin)+E(poten)= 229.003 E(kin)= 611.815 temperature= 891.112 |
| E(poten)= -382.8121009 grad= 11.5547945 ANGL= 56.3890906 |
| BOND= 2.7992136 CDIH= 51.2576811 HBDA= 0.0735061 |
| IMPR= 111.9809178 VDW= 0.0000000 eefxpot= -1645.0171673 |
| hbond= 2.2510011 noe= 81.2138501 tDB= 956.2398059 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step= 67 ---- time= 0.40581 ---- delta_t= 0.0063272 --*
| E(kin)+E(poten)= 216.413 E(kin)= 565.501 temperature= 823.656 |
| E(poten)= -349.0887551 grad= 13.0645133 ANGL= 70.8439589 |
| BOND= 3.3453355 CDIH= 57.9173819 HBDA= 1.0364638 |
| IMPR= 135.1920113 VDW= 0.0000000 eefxpot= -1667.7404548 |
| hbond= 0.2326007 noe= 97.4780648 tDB= 952.6058829 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 850.00
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step= 0 ---- time= 0 ---- delta_t= 0.0063272 --*
| E(kin)+E(poten)= 228.822 E(kin)= 565.501 temperature= 823.656 |
| E(poten)= -336.6797514 grad= 13.1333557 ANGL= 71.0778404 |
| BOND= 3.3453355 CDIH= 57.9173819 HBDA= 1.0364638 |
| IMPR= 136.3163920 VDW= 0.0000000 eefxpot= -1681.6109130 |
| hbond= 0.2326007 noe= 98.4322025 tDB= 976.5729447 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step= 74 ---- time= 0.4054 ---- delta_t= 0.0061824 --*
| E(kin)+E(poten)= 252.681 E(kin)= 586.907 temperature= 854.834 |
| E(poten)= -334.2256111 grad= 12.8350423 ANGL= 68.9960818 |
| BOND= 2.3940350 CDIH= 49.4033508 HBDA= 4.5681076 |
| IMPR= 141.0449131 VDW= 0.0000000 eefxpot= -1665.9562981 |
| hbond= 1.5149029 noe= 86.8997665 tDB= 976.9095293 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 837.50
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step= 0 ---- time= 0 ---- delta_t= 0.0061824 --*
| E(kin)+E(poten)= 265.656 E(kin)= 586.907 temperature= 854.834 |
| E(poten)= -321.2515676 grad= 12.9046388 ANGL= 69.2238680 |
| BOND= 2.3940350 CDIH= 49.4033508 HBDA= 4.5681076 |
| IMPR= 142.2179934 VDW= 0.0000000 eefxpot= -1679.8121719 |
| hbond= 1.5149029 noe= 87.7504356 tDB= 1001.4879109 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step= 69 ---- time= 0.40003 ---- delta_t= 0.0060646 --*
| E(kin)+E(poten)= 213.995 E(kin)= 577.331 temperature= 840.886 |
| E(poten)= -363.3362298 grad= 11.5889019 ANGL= 55.3359248 |
| BOND= 1.5271082 CDIH= 47.9727220 HBDA= 0.1145128 |
| IMPR= 134.9355458 VDW= 0.0000000 eefxpot= -1694.3680176 |
| hbond= 0.0000000 noe= 81.1790709 tDB= 1009.9669033 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 825.00
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step= 0 ---- time= 0 ---- delta_t= 0.0060646 --*
| E(kin)+E(poten)= 227.412 E(kin)= 577.331 temperature= 840.886 |
| E(poten)= -349.9190643 grad= 11.6561399 ANGL= 55.5186150 |
| BOND= 1.5271082 CDIH= 47.9727220 HBDA= 0.1145128 |
| IMPR= 136.0578271 VDW= 0.0000000 eefxpot= -1708.4603580 |
| hbond= 0.0000000 noe= 81.9737324 tDB= 1035.3767762 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step= 70 ---- time= 0.40019 ---- delta_t= 0.0050594 --*
| E(kin)+E(poten)= 235.043 E(kin)= 561.138 temperature= 817.301 |
| E(poten)= -326.0956032 grad= 13.2232413 ANGL= 76.0788418 |
| BOND= 4.4875816 CDIH= 35.3594255 HBDA= 1.6514979 |
| IMPR= 144.4215846 VDW= 0.0000000 eefxpot= -1721.3116286 |
| hbond= 0.3534939 noe= 96.3080299 tDB= 1036.5555703 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 812.50
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step= 0 ---- time= 0 ---- delta_t= 0.0050594 --*
| E(kin)+E(poten)= 249.201 E(kin)= 561.138 temperature= 817.301 |
| E(poten)= -311.9375750 grad= 13.2951727 ANGL= 76.3300145 |
| BOND= 4.4875816 CDIH= 35.3594255 HBDA= 1.6514979 |
| IMPR= 145.6227440 VDW= 0.0000000 eefxpot= -1735.6278374 |
| hbond= 0.3534939 noe= 97.2507515 tDB= 1062.6347535 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step= 79 ---- time= 0.40327 ---- delta_t= 0.0055074 --*
| E(kin)+E(poten)= 248.091 E(kin)= 551.849 temperature= 803.772 |
| E(poten)= -303.7581482 grad= 12.5411529 ANGL= 69.2543380 |
| BOND= 2.0502500 CDIH= 39.6242867 HBDA= 2.0471226 |
| IMPR= 126.4829643 VDW= 0.0000000 eefxpot= -1703.9457711 |
| hbond= 3.5899881 noe= 90.8915519 tDB= 1066.2471213 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 800.00
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step= 0 ---- time= 0 ---- delta_t= 0.0055074 --*
| E(kin)+E(poten)= 262.915 E(kin)= 551.849 temperature= 803.772 |
| E(poten)= -288.9339040 grad= 12.6102905 ANGL= 69.4829774 |
| BOND= 2.0502500 CDIH= 39.6242867 HBDA= 2.0471226 |
| IMPR= 127.5349463 VDW= 0.0000000 eefxpot= -1718.1178004 |
| hbond= 3.5899881 noe= 91.7812480 tDB= 1093.0730772 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step= 68 ---- time= 0.40383 ---- delta_t= 0.0059042 --*
| E(kin)+E(poten)= 234.516 E(kin)= 567.538 temperature= 826.622 |
| E(poten)= -333.0218621 grad= 10.6229701 ANGL= 43.4782166 |
| BOND= 2.2125884 CDIH= 47.0343398 HBDA= 1.1402832 |
| IMPR= 126.4774038 VDW= 0.0000000 eefxpot= -1705.0310475 |
| hbond= 0.3199990 noe= 71.0556286 tDB= 1080.2907260 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 787.50
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step= 0 ---- time= 0 ---- delta_t= 0.0059042 --*
| E(kin)+E(poten)= 249.406 E(kin)= 567.538 temperature= 826.622 |
| E(poten)= -318.1319281 grad= 10.6887926 ANGL= 43.6217546 |
| BOND= 2.2125884 CDIH= 47.0343398 HBDA= 1.1402832 |
| IMPR= 127.5293074 VDW= 0.0000000 eefxpot= -1719.2116703 |
| hbond= 0.3199990 noe= 71.7511768 tDB= 1107.4702929 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step= 66 ---- time= 0.40223 ---- delta_t= 0.0059133 --*
| E(kin)+E(poten)= 235.577 E(kin)= 531.889 temperature= 774.699 |
| E(poten)= -296.3116270 grad= 12.2096899 ANGL= 60.9423950 |
| BOND= 6.3529558 CDIH= 33.6603659 HBDA= 4.3142742 |
| IMPR= 118.0991467 VDW= 0.0000000 eefxpot= -1732.3043594 |
| hbond= 2.2236803 noe= 92.1906119 tDB= 1118.2093026 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 775.00
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step= 0 ---- time= 0 ---- delta_t= 0.0059133 --*
| E(kin)+E(poten)= 251.388 E(kin)= 531.889 temperature= 774.699 |
| E(poten)= -280.5002669 grad= 12.2787422 ANGL= 61.1435974 |
| BOND= 6.3529558 CDIH= 33.6603659 HBDA= 4.3142742 |
| IMPR= 119.0813903 VDW= 0.0000000 eefxpot= -1746.7121258 |
| hbond= 2.2236803 noe= 93.0930939 tDB= 1146.3425011 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step= 74 ---- time= 0.40562 ---- delta_t= 0.006229 --*
| E(kin)+E(poten)= 196.565 E(kin)= 522.870 temperature= 761.563 |
| E(poten)= -326.3041840 grad= 12.3968852 ANGL= 64.2229454 |
| BOND= 2.9935630 CDIH= 48.7615968 HBDA= 1.2016845 |
| IMPR= 123.7392094 VDW= 0.0000000 eefxpot= -1795.5263401 |
| hbond= 0.2098231 noe= 101.4928887 tDB= 1126.6004454 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 762.50
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step= 0 ---- time= 0 ---- delta_t= 0.006229 --*
| E(kin)+E(poten)= 212.211 E(kin)= 522.870 temperature= 761.563 |
| E(poten)= -310.6584078 grad= 12.4669560 ANGL= 64.4349696 |
| BOND= 2.9935630 CDIH= 48.7615968 HBDA= 1.2016845 |
| IMPR= 124.7683545 VDW= 0.0000000 eefxpot= -1810.4598217 |
| hbond= 0.2098231 noe= 102.4863306 tDB= 1154.9450919 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step= 73 ---- time= 0.40082 ---- delta_t= 0.0059871 --*
| E(kin)+E(poten)= 200.345 E(kin)= 537.226 temperature= 782.473 |
| E(poten)= -336.8807567 grad= 11.2599295 ANGL= 54.4527838 |
| BOND= 3.4230008 CDIH= 44.5006144 HBDA= 2.8962621 |
| IMPR= 120.9693983 VDW= 0.0000000 eefxpot= -1804.4117057 |
| hbond= 0.8455998 noe= 81.0553905 tDB= 1159.3878993 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 750.00
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step= 0 ---- time= 0 ---- delta_t= 0.0059871 --*
| E(kin)+E(poten)= 216.487 E(kin)= 537.226 temperature= 782.473 |
| E(poten)= -320.7394837 grad= 11.3251102 ANGL= 54.6325568 |
| BOND= 3.4230008 CDIH= 44.5006144 HBDA= 2.8962621 |
| IMPR= 121.9755100 VDW= 0.0000000 eefxpot= -1819.4191360 |
| hbond= 0.8455998 noe= 81.8488220 tDB= 1188.5572865 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step= 71 ---- time= 0.40521 ---- delta_t= 0.0052324 --*
| E(kin)+E(poten)= 214.110 E(kin)= 520.770 temperature= 758.504 |
| E(poten)= -306.6602762 grad= 11.7582884 ANGL= 56.1041787 |
| BOND= 1.4260242 CDIH= 27.6794069 HBDA= 1.0723973 |
| IMPR= 137.9324683 VDW= 0.0000000 eefxpot= -1803.5548123 |
| hbond= 0.2468628 noe= 91.2000593 tDB= 1181.2331386 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 737.50
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step= 0 ---- time= 0 ---- delta_t= 0.0052324 --*
| E(kin)+E(poten)= 231.053 E(kin)= 520.770 temperature= 758.504 |
| E(poten)= -289.7166869 grad= 11.8338042 ANGL= 56.2894055 |
| BOND= 1.4260242 CDIH= 27.6794069 HBDA= 1.0723973 |
| IMPR= 139.0796780 VDW= 0.0000000 eefxpot= -1818.5553090 |
| hbond= 0.2468628 noe= 92.0928052 tDB= 1210.9520422 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step= 83 ---- time= 0.40477 ---- delta_t= 0.0049532 --*
| E(kin)+E(poten)= 204.301 E(kin)= 516.020 temperature= 751.587 |
| E(poten)= -311.7194959 grad= 11.4038730 ANGL= 51.0771107 |
| BOND= 4.0577859 CDIH= 43.5451803 HBDA= 0.7282722 |
| IMPR= 110.7177905 VDW= 0.0000000 eefxpot= -1780.0579355 |
| hbond= 0.1535935 noe= 55.5852479 tDB= 1202.4734585 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 725.00
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step= 0 ---- time= 0 ---- delta_t= 0.0049532 --*
| E(kin)+E(poten)= 221.383 E(kin)= 516.020 temperature= 751.587 |
| E(poten)= -294.6371654 grad= 11.4721967 ANGL= 51.2457405 |
| BOND= 4.0577859 CDIH= 43.5451803 HBDA= 0.7282722 |
| IMPR= 111.6386352 VDW= 0.0000000 eefxpot= -1794.8627540 |
| hbond= 0.1535935 noe= 56.1293524 tDB= 1232.7270284 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step= 82 ---- time= 0.40366 ---- delta_t= 0.0054542 --*
| E(kin)+E(poten)= 186.008 E(kin)= 499.875 temperature= 728.070 |
| E(poten)= -313.8664738 grad= 10.8318195 ANGL= 51.0814391 |
| BOND= 4.1670899 CDIH= 57.9177913 HBDA= 1.0425191 |
| IMPR= 91.5413936 VDW= 0.0000000 eefxpot= -1837.9736109 |
| hbond= 0.7244400 noe= 74.0709341 tDB= 1243.5615300 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 712.50
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step= 0 ---- time= 0 ---- delta_t= 0.0054542 --*
| E(kin)+E(poten)= 203.664 E(kin)= 499.875 temperature= 728.070 |
| E(poten)= -296.2108016 grad= 10.8906907 ANGL= 51.2500813 |
| BOND= 4.1670899 CDIH= 57.9177913 HBDA= 1.0425191 |
| IMPR= 92.3027557 VDW= 0.0000000 eefxpot= -1853.2602855 |
| hbond= 0.7244400 noe= 74.7960321 tDB= 1274.8487746 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step= 77 ---- time= 0.40066 ---- delta_t= 0.0056437 --*
| E(kin)+E(poten)= 176.093 E(kin)= 493.101 temperature= 718.205 |
| E(poten)= -317.0076956 grad= 10.7150457 ANGL= 49.1838845 |
| BOND= 2.2185677 CDIH= 44.7529380 HBDA= 3.0027458 |
| IMPR= 110.7580621 VDW= 0.0000000 eefxpot= -1865.8553471 |
| hbond= 4.5307882 noe= 81.5663146 tDB= 1252.8343507 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 700.00
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step= 0 ---- time= 0 ---- delta_t= 0.0056437 --*
| E(kin)+E(poten)= 193.977 E(kin)= 493.101 temperature= 718.205 |
| E(poten)= -299.1235686 grad= 10.7817257 ANGL= 49.3462642 |
| BOND= 2.2185677 CDIH= 44.7529380 HBDA= 3.0027458 |
| IMPR= 111.6792340 VDW= 0.0000000 eefxpot= -1881.3736179 |
| hbond= 4.5307882 noe= 82.3647582 tDB= 1284.3547534 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step= 75 ---- time= 0.40539 ---- delta_t= 0.0065742 --*
| E(kin)+E(poten)= 125.433 E(kin)= 492.061 temperature= 716.690 |
| E(poten)= -366.6287557 grad= 10.6713914 ANGL= 48.3780343 |
| BOND= 3.7563642 CDIH= 44.1576331 HBDA= 1.6965087 |
| IMPR= 103.8661921 VDW= 0.0000000 eefxpot= -1920.5412232 |
| hbond= 0.4685078 noe= 75.4199515 tDB= 1276.1692759 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 687.50
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step= 0 ---- time= 0 ---- delta_t= 0.0065742 --*
| E(kin)+E(poten)= 143.328 E(kin)= 492.061 temperature= 716.690 |
| E(poten)= -348.7328542 grad= 10.7375002 ANGL= 48.5377481 |
| BOND= 3.7563642 CDIH= 44.1576331 HBDA= 1.6965087 |
| IMPR= 104.7300670 VDW= 0.0000000 eefxpot= -1936.5147293 |
| hbond= 0.4685078 noe= 76.1582191 tDB= 1308.2768272 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step= 69 ---- time= 0.40231 ---- delta_t= 0.0056848 --*
| E(kin)+E(poten)= 181.092 E(kin)= 482.108 temperature= 702.193 |
| E(poten)= -301.0153274 grad= 10.4406050 ANGL= 46.8972414 |
| BOND= 4.0286881 CDIH= 47.1092019 HBDA= 0.4724407 |
| IMPR= 102.9753198 VDW= 0.0000000 eefxpot= -1906.8335334 |
| hbond= 0.3054699 noe= 89.0662479 tDB= 1314.9635964 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 675.00
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step= 0 ---- time= 0 ---- delta_t= 0.0056848 --*
| E(kin)+E(poten)= 200.200 E(kin)= 482.108 temperature= 702.193 |
| E(poten)= -281.9077682 grad= 10.5071578 ANGL= 47.0520709 |
| BOND= 4.0286881 CDIH= 47.1092019 HBDA= 0.4724407 |
| IMPR= 103.8317645 VDW= 0.0000000 eefxpot= -1922.6926481 |
| hbond= 0.3054699 noe= 89.9380524 tDB= 1348.0471916 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step= 76 ---- time= 0.40446 ---- delta_t= 0.0058164 --*
| E(kin)+E(poten)= 171.827 E(kin)= 467.443 temperature= 680.834 |
| E(poten)= -295.6159536 grad= 11.0704379 ANGL= 52.1456642 |
| BOND= 5.8341705 CDIH= 42.2982588 HBDA= 2.4467122 |
| IMPR= 102.2215931 VDW= 0.0000000 eefxpot= -1929.6131026 |
| hbond= 1.0479821 noe= 66.0158012 tDB= 1361.9869669 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 662.50
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step= 0 ---- time= 0 ---- delta_t= 0.0058164 --*
| E(kin)+E(poten)= 191.714 E(kin)= 467.443 temperature= 680.834 |
| E(poten)= -275.7296369 grad= 11.1370805 ANGL= 52.3178241 |
| BOND= 5.8341705 CDIH= 42.2982588 HBDA= 2.4467122 |
| IMPR= 103.0717855 VDW= 0.0000000 eefxpot= -1945.6619868 |
| hbond= 1.0479821 noe= 66.6620357 tDB= 1396.2535809 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step= 66 ---- time= 0.40038 ---- delta_t= 0.0060023 --*
| E(kin)+E(poten)= 168.448 E(kin)= 456.123 temperature= 664.346 |
| E(poten)= -287.6753529 grad= 11.3705513 ANGL= 57.6087339 |
| BOND= 3.0820709 CDIH= 38.8771384 HBDA= 1.3341193 |
| IMPR= 102.7958773 VDW= 0.0000000 eefxpot= -1963.0977943 |
| hbond= 0.4306456 noe= 69.5976253 tDB= 1401.6962307 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 650.00
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step= 0 ---- time= 0 ---- delta_t= 0.0060023 --*
| E(kin)+E(poten)= 189.113 E(kin)= 456.123 temperature= 664.346 |
| E(poten)= -267.0103160 grad= 11.4388699 ANGL= 57.7989246 |
| BOND= 3.0820709 CDIH= 38.8771384 HBDA= 1.3341193 |
| IMPR= 103.6508356 VDW= 0.0000000 eefxpot= -1979.4249736 |
| hbond= 0.4306456 noe= 70.2789140 tDB= 1436.9620092 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step= 71 ---- time= 0.40591 ---- delta_t= 0.006336 --*
| E(kin)+E(poten)= 208.405 E(kin)= 440.216 temperature= 641.177 |
| E(poten)= -231.8115156 grad= 11.7641638 ANGL= 59.5578076 |
| BOND= 3.7598876 CDIH= 37.6200470 HBDA= 2.9506136 |
| IMPR= 112.6077597 VDW= 0.0000000 eefxpot= -1949.6681836 |
| hbond= 0.4215992 noe= 74.6931837 tDB= 1426.2457696 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 637.50
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step= 0 ---- time= 0 ---- delta_t= 0.006336 --*
| E(kin)+E(poten)= 229.937 E(kin)= 440.216 temperature= 641.177 |
| E(poten)= -210.2791585 grad= 11.8324529 ANGL= 59.7544321 |
| BOND= 3.7598876 CDIH= 37.6200470 HBDA= 2.9506136 |
| IMPR= 113.5443170 VDW= 0.0000000 eefxpot= -1965.8835490 |
| hbond= 0.4215992 noe= 75.4243153 tDB= 1462.1291787 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step= 73 ---- time= 0.40104 ---- delta_t= 0.0056115 --*
| E(kin)+E(poten)= 181.912 E(kin)= 438.103 temperature= 638.100 |
| E(poten)= -256.1915123 grad= 11.4752379 ANGL= 59.0708269 |
| BOND= 1.8439069 CDIH= 26.3778859 HBDA= 0.3563548 |
| IMPR= 114.7431815 VDW= 0.0000000 eefxpot= -1989.3800154 |
| hbond= 0.2281915 noe= 81.3340647 tDB= 1449.2340908 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 625.00
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step= 0 ---- time= 0 ---- delta_t= 0.0056115 --*
| E(kin)+E(poten)= 203.773 E(kin)= 438.103 temperature= 638.100 |
| E(poten)= -234.3303125 grad= 11.5494070 ANGL= 59.2658477 |
| BOND= 1.8439069 CDIH= 26.3778859 HBDA= 0.3563548 |
| IMPR= 115.6975134 VDW= 0.0000000 eefxpot= -2005.9259119 |
| hbond= 0.2281915 noe= 82.1302173 tDB= 1485.6956819 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step= 71 ---- time= 0.40376 ---- delta_t= 0.006434 --*
| E(kin)+E(poten)= 160.816 E(kin)= 424.611 temperature= 618.449 |
| E(poten)= -263.7950600 grad= 11.2669620 ANGL= 49.7550634 |
| BOND= 4.0997853 CDIH= 26.8609810 HBDA= 3.0285802 |
| IMPR= 114.9899755 VDW= 0.0000000 eefxpot= -2007.2261821 |
| hbond= 0.5072594 noe= 67.6345599 tDB= 1476.5549175 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 612.50
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step= 0 ---- time= 0 ---- delta_t= 0.006434 --*
| E(kin)+E(poten)= 183.054 E(kin)= 424.611 temperature= 618.449 |
| E(poten)= -241.5573867 grad= 11.3420789 ANGL= 49.9193240 |
| BOND= 4.0997853 CDIH= 26.8609810 HBDA= 3.0285802 |
| IMPR= 115.9463603 VDW= 0.0000000 eefxpot= -2023.9205119 |
| hbond= 0.5072594 noe= 68.2966359 tDB= 1513.7041991 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step= 74 ---- time= 0.40237 ---- delta_t= 0.0056082 --*
| E(kin)+E(poten)= 166.226 E(kin)= 424.856 temperature= 618.805 |
| E(poten)= -258.6299966 grad= 11.4683759 ANGL= 53.6015227 |
| BOND= 3.1812553 CDIH= 59.5511198 HBDA= 0.3674362 |
| IMPR= 98.0232797 VDW= 0.0000000 eefxpot= -2060.4783640 |
| hbond= 0.1361697 noe= 62.6162293 tDB= 1524.3713546 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 600.00
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step= 0 ---- time= 0 ---- delta_t= 0.0056082 --*
| E(kin)+E(poten)= 189.046 E(kin)= 424.856 temperature= 618.805 |
| E(poten)= -235.8097424 grad= 11.5328760 ANGL= 53.7784880 |
| BOND= 3.1812553 CDIH= 59.5511198 HBDA= 0.3674362 |
| IMPR= 98.8385387 VDW= 0.0000000 eefxpot= -2077.6153493 |
| hbond= 0.1361697 noe= 63.2291772 tDB= 1562.7234219 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step= 79 ---- time= 0.40176 ---- delta_t= 0.0050342 --*
| E(kin)+E(poten)= 180.572 E(kin)= 410.146 temperature= 597.380 |
| E(poten)= -229.5744000 grad= 11.3404843 ANGL= 52.5950843 |
| BOND= 2.2481188 CDIH= 40.7363787 HBDA= 2.0972132 |
| IMPR= 106.2478253 VDW= 0.0000000 eefxpot= -2059.6228566 |
| hbond= 0.5050539 noe= 61.9326035 tDB= 1563.6861788 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 587.50
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step= 0 ---- time= 0 ---- delta_t= 0.0050342 --*
| E(kin)+E(poten)= 204.446 E(kin)= 410.146 temperature= 597.380 |
| E(poten)= -205.6998222 grad= 11.4107595 ANGL= 52.7687247 |
| BOND= 2.2481188 CDIH= 40.7363787 HBDA= 2.0972132 |
| IMPR= 107.1315085 VDW= 0.0000000 eefxpot= -2076.7531274 |
| hbond= 0.5050539 noe= 62.5388313 tDB= 1603.0274760 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step= 79 ---- time= 0.40065 ---- delta_t= 0.0058466 --*
| E(kin)+E(poten)= 193.769 E(kin)= 404.042 temperature= 588.490 |
| E(poten)= -210.2729034 grad= 11.3975567 ANGL= 56.8646272 |
| BOND= 1.3148945 CDIH= 36.8477532 HBDA= 1.6081669 |
| IMPR= 112.1420730 VDW= 0.0000000 eefxpot= -2075.4472946 |
| hbond= 0.8295379 noe= 71.2753367 tDB= 1584.2920017 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 575.00
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step= 0 ---- time= 0 ---- delta_t= 0.0058466 --*
| E(kin)+E(poten)= 218.186 E(kin)= 404.042 temperature= 588.490 |
| E(poten)= -185.8563964 grad= 11.4707831 ANGL= 57.0523655 |
| BOND= 1.3148945 CDIH= 36.8477532 HBDA= 1.6081669 |
| IMPR= 113.0747538 VDW= 0.0000000 eefxpot= -2092.7087009 |
| hbond= 0.8295379 noe= 71.9730295 tDB= 1624.1518030 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step= 79 ---- time= 0.40405 ---- delta_t= 0.0053929 --*
| E(kin)+E(poten)= 193.234 E(kin)= 397.219 temperature= 578.551 |
| E(poten)= -203.9850724 grad= 10.6533355 ANGL= 46.0330738 |
| BOND= 2.1235863 CDIH= 33.8736977 HBDA= 1.3259616 |
| IMPR= 92.7446269 VDW= 0.0000000 eefxpot= -2066.5664981 |
| hbond= 0.3954801 noe= 62.1047328 tDB= 1623.9802666 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 562.50
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step= 0 ---- time= 0 ---- delta_t= 0.0053929 --*
| E(kin)+E(poten)= 218.435 E(kin)= 397.219 temperature= 578.551 |
| E(poten)= -178.7835076 grad= 10.7272435 ANGL= 46.1850466 |
| BOND= 2.1235863 CDIH= 33.8736977 HBDA= 1.3259616 |
| IMPR= 93.5160000 VDW= 0.0000000 eefxpot= -2083.7544910 |
| hbond= 0.3954801 noe= 62.7126752 tDB= 1664.8385358 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step= 78 ---- time= 0.40053 ---- delta_t= 0.0052593 --*
| E(kin)+E(poten)= 205.390 E(kin)= 392.924 temperature= 572.297 |
| E(poten)= -187.5343235 grad= 10.4092115 ANGL= 50.5909520 |
| BOND= 2.4275920 CDIH= 34.8707147 HBDA= 1.8715753 |
| IMPR= 86.1325834 VDW= 0.0000000 eefxpot= -2115.4529383 |
| hbond= 1.2496778 noe= 88.9106936 tDB= 1661.8648260 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 550.00
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step= 0 ---- time= 0 ---- delta_t= 0.0052593 --*
| E(kin)+E(poten)= 231.361 E(kin)= 392.924 temperature= 572.297 |
| E(poten)= -161.5637049 grad= 10.4801578 ANGL= 50.7579764 |
| BOND= 2.4275920 CDIH= 34.8707147 HBDA= 1.8715753 |
| IMPR= 86.8489571 VDW= 0.0000000 eefxpot= -2133.0473823 |
| hbond= 1.2496778 noe= 89.7810273 tDB= 1703.6761567 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step= 74 ---- time= 0.40279 ---- delta_t= 0.0068166 --*
| E(kin)+E(poten)= 197.136 E(kin)= 383.727 temperature= 558.900 |
| E(poten)= -186.5904573 grad= 10.5305919 ANGL= 44.9612999 |
| BOND= 4.7055423 CDIH= 41.8527558 HBDA= 1.4780380 |
| IMPR= 80.7253416 VDW= 0.0000000 eefxpot= -2125.6870164 |
| hbond= 0.9505660 noe= 85.6316614 tDB= 1678.7913539 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 537.50
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step= 0 ---- time= 0 ---- delta_t= 0.0068166 --*
| E(kin)+E(poten)= 223.352 E(kin)= 383.727 temperature= 558.900 |
| E(poten)= -160.3746445 grad= 10.5946591 ANGL= 45.1097351 |
| BOND= 4.7055423 CDIH= 41.8527558 HBDA= 1.4780380 |
| IMPR= 81.3967374 VDW= 0.0000000 eefxpot= -2143.3664364 |
| hbond= 0.9505660 noe= 86.4698933 tDB= 1721.0285239 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step= 72 ---- time= 0.4029 ---- delta_t= 0.00584 --*
| E(kin)+E(poten)= 175.819 E(kin)= 373.083 temperature= 543.397 |
| E(poten)= -197.2636710 grad= 10.3621906 ANGL= 47.1753442 |
| BOND= 1.9082382 CDIH= 37.4374995 HBDA= 0.3411008 |
| IMPR= 84.2018945 VDW= 0.0000000 eefxpot= -2158.2608595 |
| hbond= 0.1193214 noe= 64.6075329 tDB= 1725.2062569 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 525.00
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step= 0 ---- time= 0 ---- delta_t= 0.00584 --*
| E(kin)+E(poten)= 202.762 E(kin)= 373.083 temperature= 543.397 |
| E(poten)= -170.3206084 grad= 10.4320730 ANGL= 47.3310947 |
| BOND= 1.9082382 CDIH= 37.4374995 HBDA= 0.3411008 |
| IMPR= 84.9022109 VDW= 0.0000000 eefxpot= -2176.2113510 |
| hbond= 0.1193214 noe= 65.2399655 tDB= 1768.6113116 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step= 67 ---- time= 0.40123 ---- delta_t= 0.0060718 --*
| E(kin)+E(poten)= 182.613 E(kin)= 359.564 temperature= 523.706 |
| E(poten)= -176.9501788 grad= 11.0243578 ANGL= 50.2647334 |
| BOND= 2.3670005 CDIH= 41.2647543 HBDA= 1.1685741 |
| IMPR= 93.2731294 VDW= 0.0000000 eefxpot= -2206.5419515 |
| hbond= 1.7159661 noe= 70.5007094 tDB= 1769.0369054 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 512.50
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step= 0 ---- time= 0 ---- delta_t= 0.0060718 --*
| E(kin)+E(poten)= 210.401 E(kin)= 359.564 temperature= 523.706 |
| E(poten)= -149.1623883 grad= 11.0948358 ANGL= 50.4306766 |
| BOND= 2.3670005 CDIH= 41.2647543 HBDA= 1.1685741 |
| IMPR= 94.0488849 VDW= 0.0000000 eefxpot= -2224.8938288 |
| hbond= 1.7159661 noe= 71.1908013 tDB= 1813.5447827 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step= 72 ---- time= 0.40244 ---- delta_t= 0.0055387 --*
| E(kin)+E(poten)= 192.209 E(kin)= 352.884 temperature= 513.978 |
| E(poten)= -160.6747657 grad= 10.5200854 ANGL= 48.9363208 |
| BOND= 1.5209989 CDIH= 26.3436617 HBDA= 1.2689446 |
| IMPR= 93.3284642 VDW= 0.0000000 eefxpot= -2203.2550756 |
| hbond= 1.9401472 noe= 74.0091057 tDB= 1795.2326667 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 500.00
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step= 0 ---- time= 0 ---- delta_t= 0.0055387 --*
| E(kin)+E(poten)= 220.714 E(kin)= 352.884 temperature= 513.978 |
| E(poten)= -132.1703718 grad= 10.5948731 ANGL= 49.0978810 |
| BOND= 1.5209989 CDIH= 26.3436617 HBDA= 1.2689446 |
| IMPR= 94.1046844 VDW= 0.0000000 eefxpot= -2221.5797219 |
| hbond= 1.9401472 noe= 74.7335868 tDB= 1840.3994455 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step= 71 ---- time= 0.40026 ---- delta_t= 0.00626 --*
| E(kin)+E(poten)= 201.625 E(kin)= 346.027 temperature= 503.991 |
| E(poten)= -144.4020507 grad= 10.5996722 ANGL= 47.7567805 |
| BOND= 3.4272448 CDIH= 41.7270975 HBDA= 1.1849779 |
| IMPR= 84.1654849 VDW= 0.0000000 eefxpot= -2217.7626584 |
| hbond= 0.3854992 noe= 47.2622432 tDB= 1847.4512797 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 487.50
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step= 0 ---- time= 0 ---- delta_t= 0.00626 --*
| E(kin)+E(poten)= 230.981 E(kin)= 346.027 temperature= 503.991 |
| E(poten)= -115.0464361 grad= 10.6662730 ANGL= 47.9144474 |
| BOND= 3.4272448 CDIH= 41.7270975 HBDA= 1.1849779 |
| IMPR= 84.8654984 VDW= 0.0000000 eefxpot= -2236.2080299 |
| hbond= 0.3854992 noe= 47.7248831 tDB= 1893.9319455 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step= 67 ---- time= 0.40139 ---- delta_t= 0.006201 --*
| E(kin)+E(poten)= 195.261 E(kin)= 334.745 temperature= 487.559 |
| E(poten)= -139.4842835 grad= 10.5210810 ANGL= 51.7005323 |
| BOND= 1.8670332 CDIH= 31.0292944 HBDA= 2.6977234 |
| IMPR= 85.1643581 VDW= 0.0000000 eefxpot= -2253.0204449 |
| hbond= 0.3785050 noe= 54.6695227 tDB= 1886.0291923 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 475.00
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step= 0 ---- time= 0 ---- delta_t= 0.006201 --*
| E(kin)+E(poten)= 225.388 E(kin)= 334.745 temperature= 487.559 |
| E(poten)= -109.3573173 grad= 10.5904922 ANGL= 51.8712183 |
| BOND= 1.8670332 CDIH= 31.0292944 HBDA= 2.6977234 |
| IMPR= 85.8726682 VDW= 0.0000000 eefxpot= -2271.7587663 |
| hbond= 0.3785050 noe= 55.2046571 tDB= 1933.4803495 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step= 77 ---- time= 0.40126 ---- delta_t= 0.0048619 --*
| E(kin)+E(poten)= 247.287 E(kin)= 319.719 temperature= 465.672 |
| E(poten)= -72.4318316 grad= 11.5430092 ANGL= 52.0272327 |
| BOND= 2.6939409 CDIH= 26.6649668 HBDA= 0.5588066 |
| IMPR= 105.2088611 VDW= 0.0000000 eefxpot= -2277.7751456 |
| hbond= 0.7423021 noe= 93.1392416 tDB= 1924.3079622 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 462.50
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step= 0 ---- time= 0 ---- delta_t= 0.0048619 --*
| E(kin)+E(poten)= 278.715 E(kin)= 319.719 temperature= 465.672 |
| E(poten)= -41.0033955 grad= 11.6251918 ANGL= 52.1990003 |
| BOND= 2.6939409 CDIH= 26.6649668 HBDA= 0.5588066 |
| IMPR= 106.0838931 VDW= 0.0000000 eefxpot= -2296.7196151 |
| hbond= 0.7423021 noe= 94.0509619 tDB= 1972.7223479 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step= 78 ---- time= 0.40285 ---- delta_t= 0.0052318 --*
| E(kin)+E(poten)= 239.465 E(kin)= 314.223 temperature= 457.668 |
| E(poten)= -74.7584442 grad= 11.3675983 ANGL= 58.8482785 |
| BOND= 2.0209505 CDIH= 37.5940804 HBDA= 1.2134480 |
| IMPR= 94.8061753 VDW= 0.0000000 eefxpot= -2317.2117005 |
| hbond= 0.7935122 noe= 70.4526486 tDB= 1976.7241629 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 450.00
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step= 0 ---- time= 0 ---- delta_t= 0.0052318 --*
| E(kin)+E(poten)= 271.598 E(kin)= 314.223 temperature= 457.668 |
| E(poten)= -42.6255741 grad= 11.4409001 ANGL= 59.0425605 |
| BOND= 2.0209505 CDIH= 37.5940804 HBDA= 1.2134480 |
| IMPR= 95.5946949 VDW= 0.0000000 eefxpot= -2336.4843567 |
| hbond= 0.7935122 noe= 71.1423134 tDB= 2026.4572228 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step= 73 ---- time= 0.40283 ---- delta_t= 0.0063191 --*
| E(kin)+E(poten)= 249.491 E(kin)= 309.397 temperature= 450.639 |
| E(poten)= -59.9057610 grad= 10.9100142 ANGL= 52.8697735 |
| BOND= 2.2316503 CDIH= 30.5197562 HBDA= 0.3954154 |
| IMPR= 98.3136452 VDW= 0.0000000 eefxpot= -2324.8283584 |
| hbond= 0.0123296 noe= 64.3113767 tDB= 2016.2686506 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 437.50
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step= 0 ---- time= 0 ---- delta_t= 0.0063191 --*
| E(kin)+E(poten)= 282.505 E(kin)= 309.397 temperature= 450.639 |
| E(poten)= -26.8919485 grad= 10.9856002 ANGL= 53.0443232 |
| BOND= 2.2316503 CDIH= 30.5197562 HBDA= 0.3954154 |
| IMPR= 99.1313283 VDW= 0.0000000 eefxpot= -2344.1641575 |
| hbond= 0.0123296 noe= 64.9409116 tDB= 2066.9964945 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step= 77 ---- time= 0.40337 ---- delta_t= 0.0051982 --*
| E(kin)+E(poten)= 243.107 E(kin)= 303.587 temperature= 442.176 |
| E(poten)= -60.4799455 grad= 10.0763790 ANGL= 43.6319274 |
| BOND= 1.5935705 CDIH= 36.8082384 HBDA= 0.7554475 |
| IMPR= 82.1614453 VDW= 0.0000000 eefxpot= -2354.7468420 |
| hbond= 0.0495455 noe= 76.7215483 tDB= 2052.5451736 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 425.00
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step= 0 ---- time= 0 ---- delta_t= 0.0051982 --*
| E(kin)+E(poten)= 276.742 E(kin)= 303.587 temperature= 442.176 |
| E(poten)= -26.8451309 grad= 10.1465627 ANGL= 43.7759762 |
| BOND= 1.5935705 CDIH= 36.8082384 HBDA= 0.7554475 |
| IMPR= 82.8447787 VDW= 0.0000000 eefxpot= -2374.3311774 |
| hbond= 0.0495455 noe= 77.4725499 tDB= 2104.1859398 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step= 71 ---- time= 0.40025 ---- delta_t= 0.0064433 --*
| E(kin)+E(poten)= 262.285 E(kin)= 299.269 temperature= 435.887 |
| E(poten)= -36.9841058 grad= 10.4545726 ANGL= 49.4944059 |
| BOND= 1.2512650 CDIH= 36.4270310 HBDA= 1.0570653 |
| IMPR= 81.3039234 VDW= 0.0000000 eefxpot= -2391.7701443 |
| hbond= 0.1114854 noe= 69.3630369 tDB= 2115.7778256 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 412.50
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step= 0 ---- time= 0 ---- delta_t= 0.0064433 --*
| E(kin)+E(poten)= 297.142 E(kin)= 299.269 temperature= 435.887 |
| E(poten)= -2.1268317 grad= 10.5274848 ANGL= 49.6578107 |
| BOND= 1.2512650 CDIH= 36.4270310 HBDA= 1.0570653 |
| IMPR= 81.9801431 VDW= 0.0000000 eefxpot= -2411.6629345 |
| hbond= 0.1114854 noe= 70.0420264 tDB= 2169.0092759 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step= 72 ---- time= 0.40401 ---- delta_t= 0.0061214 --*
| E(kin)+E(poten)= 296.534 E(kin)= 288.438 temperature= 420.111 |
| E(poten)= 8.0964352 grad= 10.5792544 ANGL= 43.6029942 |
| BOND= 3.9549481 CDIH= 43.4272777 HBDA= 3.5706736 |
| IMPR= 88.4009018 VDW= 0.0000000 eefxpot= -2398.9173995 |
| hbond= 0.4382687 noe= 61.6462688 tDB= 2161.9725019 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 400.00
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step= 0 ---- time= 0 ---- delta_t= 0.0061214 --*
| E(kin)+E(poten)= 332.459 E(kin)= 288.438 temperature= 420.111 |
| E(poten)= 44.0212155 grad= 10.6522830 ANGL= 43.7469434 |
| BOND= 3.9549481 CDIH= 43.4272777 HBDA= 3.5706736 |
| IMPR= 89.1361289 VDW= 0.0000000 eefxpot= -2418.8691092 |
| hbond= 0.4382687 noe= 62.2497062 tDB= 2216.3663783 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step= 79 ---- time= 0.4038 ---- delta_t= 0.0052205 --*
| E(kin)+E(poten)= 290.254 E(kin)= 276.237 temperature= 402.341 |
| E(poten)= 14.0175619 grad= 10.6381820 ANGL= 45.6565895 |
| BOND= 1.8430449 CDIH= 33.4120941 HBDA= 1.9523194 |
| IMPR= 95.6592432 VDW= 0.0000000 eefxpot= -2432.0159271 |
| hbond= 0.1192125 noe= 65.6430712 tDB= 2201.7479143 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 387.50
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step= 0 ---- time= 0 ---- delta_t= 0.0052205 --*
| E(kin)+E(poten)= 327.010 E(kin)= 276.237 temperature= 402.341 |
| E(poten)= 50.7735439 grad= 10.7196195 ANGL= 45.8073263 |
| BOND= 1.8430449 CDIH= 33.4120941 HBDA= 1.9523194 |
| IMPR= 96.4548490 VDW= 0.0000000 eefxpot= -2452.2432029 |
| hbond= 0.1192125 noe= 66.2856164 tDB= 2257.1422842 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step= 73 ---- time= 0.40034 ---- delta_t= 0.0065872 --*
| E(kin)+E(poten)= 312.979 E(kin)= 269.174 temperature= 392.053 |
| E(poten)= 43.8047305 grad= 10.5595232 ANGL= 51.0953654 |
| BOND= 2.5877487 CDIH= 33.1977086 HBDA= 1.5298767 |
| IMPR= 79.1715006 VDW= 0.0000000 eefxpot= -2438.9004436 |
| hbond= 0.1698198 noe= 62.1252417 tDB= 2252.8279126 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 375.00
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step= 0 ---- time= 0 ---- delta_t= 0.0065872 --*
| E(kin)+E(poten)= 350.809 E(kin)= 269.174 temperature= 392.053 |
| E(poten)= 81.6350227 grad= 10.6304902 ANGL= 51.2640544 |
| BOND= 2.5877487 CDIH= 33.1977086 HBDA= 1.5298767 |
| IMPR= 79.8299810 VDW= 0.0000000 eefxpot= -2459.1851194 |
| hbond= 0.1698198 noe= 62.7333911 tDB= 2309.5075616 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step= 76 ---- time= 0.40145 ---- delta_t= 0.0051684 --*
| E(kin)+E(poten)= 315.927 E(kin)= 264.506 temperature= 385.255 |
| E(poten)= 51.4209505 grad= 10.1817510 ANGL= 42.3707300 |
| BOND= 1.5443871 CDIH= 33.2875967 HBDA= 1.3825673 |
| IMPR= 84.8339339 VDW= 0.0000000 eefxpot= -2463.2174778 |
| hbond= 0.1503762 noe= 66.2418067 tDB= 2284.8270303 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 362.50
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step= 0 ---- time= 0 ---- delta_t= 0.0051684 --*
| E(kin)+E(poten)= 354.418 E(kin)= 264.506 temperature= 385.255 |
| E(poten)= 89.9119030 grad= 10.2577466 ANGL= 42.5106101 |
| BOND= 1.5443871 CDIH= 33.2875967 HBDA= 1.3825673 |
| IMPR= 85.5394984 VDW= 0.0000000 eefxpot= -2483.7040784 |
| hbond= 0.1503762 noe= 66.8902324 tDB= 2342.3107130 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step= 78 ---- time= 0.40246 ---- delta_t= 0.0058211 --*
| E(kin)+E(poten)= 345.864 E(kin)= 249.413 temperature= 363.271 |
| E(poten)= 96.4517984 grad= 10.7956602 ANGL= 47.3674518 |
| BOND= 4.5311607 CDIH= 33.0280512 HBDA= 1.0773096 |
| IMPR= 75.8447131 VDW= 0.0000000 eefxpot= -2457.1695436 |
| hbond= 0.1238904 noe= 48.9958578 tDB= 2342.6529074 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 350.00
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step= 0 ---- time= 0 ---- delta_t= 0.0058211 --*
| E(kin)+E(poten)= 385.635 E(kin)= 249.413 temperature= 363.271 |
| E(poten)= 136.2228399 grad= 10.8731286 ANGL= 47.5238362 |
| BOND= 4.5311607 CDIH= 33.0280512 HBDA= 1.0773096 |
| IMPR= 76.4755280 VDW= 0.0000000 eefxpot= -2477.6062896 |
| hbond= 0.1238904 noe= 49.4754704 tDB= 2401.5938831 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step= 72 ---- time= 0.4003 ---- delta_t= 0.0056191 --*
| E(kin)+E(poten)= 358.217 E(kin)= 240.637 temperature= 350.489 |
| E(poten)= 117.5797356 grad= 10.4876158 ANGL= 46.6710229 |
| BOND= 3.4341060 CDIH= 32.5746136 HBDA= 1.3838486 |
| IMPR= 80.3108135 VDW= 0.0000000 eefxpot= -2497.7414297 |
| hbond= 0.1691148 noe= 58.1085809 tDB= 2392.6690651 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 337.50
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step= 0 ---- time= 0 ---- delta_t= 0.0056191 --*
| E(kin)+E(poten)= 399.030 E(kin)= 240.637 temperature= 350.489 |
| E(poten)= 158.3932362 grad= 10.5638772 ANGL= 46.8251043 |
| BOND= 3.4341060 CDIH= 32.5746136 HBDA= 1.3838486 |
| IMPR= 80.9787625 VDW= 0.0000000 eefxpot= -2518.5152683 |
| hbond= 0.1691148 noe= 58.6773968 tDB= 2452.8655578 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step= 71 ---- time= 0.40125 ---- delta_t= 0.0062742 --*
| E(kin)+E(poten)= 389.642 E(kin)= 226.604 temperature= 330.050 |
| E(poten)= 163.0373874 grad= 11.3996923 ANGL= 53.4058251 |
| BOND= 1.9373686 CDIH= 30.4660288 HBDA= 0.5644301 |
| IMPR= 95.4396927 VDW= 0.0000000 eefxpot= -2526.7366181 |
| hbond= 0.0292939 noe= 53.8055625 tDB= 2454.1258040 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 325.00
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step= 0 ---- time= 0 ---- delta_t= 0.0062742 --*
| E(kin)+E(poten)= 431.869 E(kin)= 226.604 temperature= 330.050 |
| E(poten)= 205.2652167 grad= 11.4797536 ANGL= 53.5821408 |
| BOND= 1.9373686 CDIH= 30.4660288 HBDA= 0.5644301 |
| IMPR= 96.2334726 VDW= 0.0000000 eefxpot= -2547.7516993 |
| hbond= 0.0292939 noe= 54.3322535 tDB= 2515.8719278 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step= 74 ---- time= 0.40052 ---- delta_t= 0.0058887 --*
| E(kin)+E(poten)= 399.838 E(kin)= 221.314 temperature= 322.345 |
| E(poten)= 178.5245679 grad= 10.7556188 ANGL= 48.3173237 |
| BOND= 2.2492475 CDIH= 29.4024096 HBDA= 1.7416630 |
| IMPR= 83.5099158 VDW= 0.0000000 eefxpot= -2548.1423447 |
| hbond= 0.2198171 noe= 69.8931566 tDB= 2491.3333792 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 312.50
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step= 0 ---- time= 0 ---- delta_t= 0.0058887 --*
| E(kin)+E(poten)= 442.863 E(kin)= 221.314 temperature= 322.345 |
| E(poten)= 221.5492339 grad= 10.8330941 ANGL= 48.4768434 |
| BOND= 2.2492475 CDIH= 29.4024096 HBDA= 1.7416630 |
| IMPR= 84.2044711 VDW= 0.0000000 eefxpot= -2569.3353473 |
| hbond= 0.2198171 noe= 70.5773159 tDB= 2554.0128135 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step= 72 ---- time= 0.40239 ---- delta_t= 0.0057031 --*
| E(kin)+E(poten)= 432.413 E(kin)= 212.171 temperature= 309.029 |
| E(poten)= 220.2418410 grad= 11.2236558 ANGL= 51.2077445 |
| BOND= 2.2579847 CDIH= 37.1551694 HBDA= 2.2567336 |
| IMPR= 83.4609815 VDW= 0.0000000 eefxpot= -2553.6713719 |
| hbond= 0.4792431 noe= 58.6701399 tDB= 2538.4252160 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 300.00
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step= 0 ---- time= 0 ---- delta_t= 0.0057031 --*
| E(kin)+E(poten)= 476.477 E(kin)= 212.171 temperature= 309.029 |
| E(poten)= 264.3061580 grad= 11.3021379 ANGL= 51.3768029 |
| BOND= 2.2579847 CDIH= 37.1551694 HBDA= 2.2567336 |
| IMPR= 84.1551296 VDW= 0.0000000 eefxpot= -2574.9103500 |
| hbond= 0.4792431 noe= 59.2444527 tDB= 2602.2909920 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step= 70 ---- time= 0.40501 ---- delta_t= 0.0055691 --*
| E(kin)+E(poten)= 463.907 E(kin)= 211.387 temperature= 307.887 |
| E(poten)= 252.5201235 grad= 10.6837764 ANGL= 45.0745426 |
| BOND= 3.1807789 CDIH= 38.8036894 HBDA= 0.5360721 |
| IMPR= 78.3415698 VDW= 0.0000000 eefxpot= -2568.5853859 |
| hbond= 0.0154861 noe= 53.1099968 tDB= 2602.0433738 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 287.50
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step= 0 ---- time= 0 ---- delta_t= 0.0055691 --*
| E(kin)+E(poten)= 509.329 E(kin)= 211.387 temperature= 307.887 |
| E(poten)= 297.9416721 grad= 10.7619305 ANGL= 45.2233526 |
| BOND= 3.1807789 CDIH= 38.8036894 HBDA= 0.5360721 |
| IMPR= 78.9931418 VDW= 0.0000000 eefxpot= -2589.9484827 |
| hbond= 0.0154861 noe= 53.6298654 tDB= 2667.5077684 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step= 72 ---- time= 0.40344 ---- delta_t= 0.0055224 --*
| E(kin)+E(poten)= 491.530 E(kin)= 193.450 temperature= 281.761 |
| E(poten)= 298.0802313 grad= 11.0849733 ANGL= 50.7920535 |
| BOND= 2.4899676 CDIH= 31.8348653 HBDA= 0.4470978 |
| IMPR= 86.5445011 VDW= 0.0000000 eefxpot= -2605.7453404 |
| hbond= 0.0105211 noe= 69.5890213 tDB= 2662.1175439 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 275.00
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step= 0 ---- time= 0 ---- delta_t= 0.0055224 --*
| E(kin)+E(poten)= 538.405 E(kin)= 193.450 temperature= 281.761 |
| E(poten)= 344.9550355 grad= 11.1680158 ANGL= 50.9597429 |
| BOND= 2.4899676 CDIH= 31.8348653 HBDA= 0.4470978 |
| IMPR= 87.2643026 VDW= 0.0000000 eefxpot= -2627.4176522 |
| hbond= 0.0105211 noe= 70.2702239 tDB= 2729.0959666 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step= 77 ---- time= 0.40103 ---- delta_t= 0.0054641 --*
| E(kin)+E(poten)= 497.919 E(kin)= 191.341 temperature= 278.689 |
| E(poten)= 306.5782432 grad= 10.3061838 ANGL= 44.7885708 |
| BOND= 1.2515939 CDIH= 33.6064900 HBDA= 1.5729204 |
| IMPR= 75.5313731 VDW= 0.0000000 eefxpot= -2630.9960148 |
| hbond= 0.0675666 noe= 56.6732684 tDB= 2724.0824747 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 262.50
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step= 0 ---- time= 0 ---- delta_t= 0.0054641 --*
| E(kin)+E(poten)= 545.902 E(kin)= 191.341 temperature= 278.689 |
| E(poten)= 354.5613336 grad= 10.3853045 ANGL= 44.9364364 |
| BOND= 1.2515939 CDIH= 33.6064900 HBDA= 1.5729204 |
| IMPR= 76.1595743 VDW= 0.0000000 eefxpot= -2652.8782438 |
| hbond= 0.0675666 noe= 57.2280328 tDB= 2792.6169629 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step= 72 ---- time= 0.40009 ---- delta_t= 0.0057541 --*
| E(kin)+E(poten)= 527.768 E(kin)= 174.049 temperature= 253.504 |
| E(poten)= 353.7187119 grad= 11.2111947 ANGL= 53.6097077 |
| BOND= 1.4258033 CDIH= 28.7653337 HBDA= 1.4919712 |
| IMPR= 84.9701257 VDW= 0.0000000 eefxpot= -2662.2841133 |
| hbond= 1.3720107 noe= 52.2034044 tDB= 2792.1644685 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 250.00
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step= 0 ---- time= 0 ---- delta_t= 0.0057541 --*
| E(kin)+E(poten)= 577.270 E(kin)= 174.049 temperature= 253.504 |
| E(poten)= 403.2202153 grad= 11.2977180 ANGL= 53.7866952 |
| BOND= 1.4258033 CDIH= 28.7653337 HBDA= 1.4919712 |
| IMPR= 85.6768284 VDW= 0.0000000 eefxpot= -2684.4265250 |
| hbond= 1.3720107 noe= 52.7144021 tDB= 2862.4136957 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step= 68 ---- time= 0.40536 ---- delta_t= 0.0057662 --*
| E(kin)+E(poten)= 562.288 E(kin)= 175.482 temperature= 255.591 |
| E(poten)= 386.8053206 grad= 10.5307144 ANGL= 44.3796915 |
| BOND= 2.5233150 CDIH= 30.2626062 HBDA= 0.3989217 |
| IMPR= 79.9208892 VDW= 0.0000000 eefxpot= -2685.0128056 |
| hbond= 0.3344881 noe= 60.8641460 tDB= 2853.1340686 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 237.50
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step= 0 ---- time= 0 ---- delta_t= 0.0057662 --*
| E(kin)+E(poten)= 613.147 E(kin)= 175.482 temperature= 255.591 |
| E(poten)= 437.6650319 grad= 10.6141133 ANGL= 44.5262098 |
| BOND= 2.5233150 CDIH= 30.2626062 HBDA= 0.3989217 |
| IMPR= 80.5855970 VDW= 0.0000000 eefxpot= -2707.3442500 |
| hbond= 0.3344881 noe= 61.4599471 tDB= 2924.9181970 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step= 75 ---- time= 0.40389 ---- delta_t= 0.0054609 --*
| E(kin)+E(poten)= 568.910 E(kin)= 162.270 temperature= 236.348 |
| E(poten)= 406.6401655 grad= 10.5047263 ANGL= 46.6752720 |
| BOND= 1.4901411 CDIH= 32.9521300 HBDA= 0.7928529 |
| IMPR= 79.0808084 VDW= 0.0000000 eefxpot= -2715.1117600 |
| hbond= 0.2720676 noe= 54.9861859 tDB= 2905.5024676 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 225.00
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step= 0 ---- time= 0 ---- delta_t= 0.0054609 --*
| E(kin)+E(poten)= 620.779 E(kin)= 162.270 temperature= 236.348 |
| E(poten)= 458.5090923 grad= 10.5864591 ANGL= 46.8293706 |
| BOND= 1.4901411 CDIH= 32.9521300 HBDA= 0.7928529 |
| IMPR= 79.7385299 VDW= 0.0000000 eefxpot= -2737.6935625 |
| hbond= 0.2720676 noe= 55.5244207 tDB= 2978.6031420 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step= 74 ---- time= 0.40269 ---- delta_t= 0.0063862 --*
| E(kin)+E(poten)= 607.557 E(kin)= 150.247 temperature= 218.836 |
| E(poten)= 457.3104298 grad= 10.8448404 ANGL= 50.0446951 |
| BOND= 2.4711069 CDIH= 29.2106411 HBDA= 1.4564340 |
| IMPR= 77.0146385 VDW= 0.0000000 eefxpot= -2726.7608289 |
| hbond= 0.2054618 noe= 55.1807633 tDB= 2968.4875180 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 212.50
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step= 0 ---- time= 0 ---- delta_t= 0.0063862 --*
| E(kin)+E(poten)= 660.908 E(kin)= 150.247 temperature= 218.836 |
| E(poten)= 510.6611873 grad= 10.9290031 ANGL= 50.2099123 |
| BOND= 2.4711069 CDIH= 29.2106411 HBDA= 1.4564340 |
| IMPR= 77.6551764 VDW= 0.0000000 eefxpot= -2749.4395538 |
| hbond= 0.2054618 noe= 55.7209333 tDB= 3043.1710753 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step= 76 ---- time= 0.4052 ---- delta_t= 0.0054605 --*
| E(kin)+E(poten)= 648.058 E(kin)= 148.969 temperature= 216.975 |
| E(poten)= 499.0882758 grad= 10.0423813 ANGL= 45.0930566 |
| BOND= 1.8019051 CDIH= 31.2898656 HBDA= 1.4436239 |
| IMPR= 73.4035924 VDW= 0.0000000 eefxpot= -2755.3410872 |
| hbond= 0.1527094 noe= 61.4394827 tDB= 3039.8051273 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 200.00
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step= 0 ---- time= 0 ---- delta_t= 0.0054605 --*
| E(kin)+E(poten)= 702.983 E(kin)= 148.969 temperature= 216.975 |
| E(poten)= 554.0137199 grad= 10.1223068 ANGL= 45.2419293 |
| BOND= 1.8019051 CDIH= 31.2898656 HBDA= 1.4436239 |
| IMPR= 74.0140896 VDW= 0.0000000 eefxpot= -2778.2572410 |
| hbond= 0.1527094 noe= 62.0408965 tDB= 3116.2859416 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step= 74 ---- time= 0.40044 ---- delta_t= 0.0054887 --*
| E(kin)+E(poten)= 691.543 E(kin)= 135.182 temperature= 196.894 |
| E(poten)= 556.3605974 grad= 10.8390196 ANGL= 50.2196420 |
| BOND= 1.4503049 CDIH= 32.1556415 HBDA= 1.7843318 |
| IMPR= 77.9349732 VDW= 0.0000000 eefxpot= -2795.3665880 |
| hbond= 0.3374596 noe= 59.3236778 tDB= 3128.5211546 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 187.50
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step= 0 ---- time= 0 ---- delta_t= 0.0054887 --*
| E(kin)+E(poten)= 748.399 E(kin)= 135.182 temperature= 196.894 |
| E(poten)= 613.2163203 grad= 10.9295683 ANGL= 50.3854412 |
| BOND= 1.4503049 CDIH= 32.1556415 HBDA= 1.7843318 |
| IMPR= 78.5831674 VDW= 0.0000000 eefxpot= -2818.6159764 |
| hbond= 0.3374596 noe= 59.9043719 tDB= 3207.2315783 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step= 71 ---- time= 0.40193 ---- delta_t= 0.005626 --*
| E(kin)+E(poten)= 722.109 E(kin)= 131.653 temperature= 191.753 |
| E(poten)= 590.4557935 grad= 10.5880020 ANGL= 46.4259653 |
| BOND= 2.3857775 CDIH= 32.6945050 HBDA= 1.4433456 |
| IMPR= 80.7682935 VDW= 0.0000000 eefxpot= -2814.0951282 |
| hbond= 0.1099933 noe= 58.4530367 tDB= 3182.2700049 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 175.00
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step= 0 ---- time= 0 ---- delta_t= 0.005626 --*
| E(kin)+E(poten)= 780.166 E(kin)= 131.653 temperature= 191.753 |
| E(poten)= 648.5127608 grad= 10.6738400 ANGL= 46.5792395 |
| BOND= 2.3857775 CDIH= 32.6945050 HBDA= 1.4433456 |
| IMPR= 81.4400527 VDW= 0.0000000 eefxpot= -2837.5002819 |
| hbond= 0.1099933 noe= 59.0252350 tDB= 3262.3348942 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step= 76 ---- time= 0.40309 ---- delta_t= 0.0058307 --*
| E(kin)+E(poten)= 754.218 E(kin)= 116.898 temperature= 170.262 |
| E(poten)= 637.3206287 grad= 10.9608209 ANGL= 48.6337465 |
| BOND= 2.6344262 CDIH= 30.2030406 HBDA= 1.4001500 |
| IMPR= 81.7656295 VDW= 0.0000000 eefxpot= -2841.3334964 |
| hbond= 0.3499146 noe= 66.8156975 tDB= 3246.8515201 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 162.50
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step= 0 ---- time= 0 ---- delta_t= 0.0058307 --*
| E(kin)+E(poten)= 813.770 E(kin)= 116.898 temperature= 170.262 |
| E(poten)= 696.8721678 grad= 11.0482023 ANGL= 48.7943074 |
| BOND= 2.6344262 CDIH= 30.2030406 HBDA= 1.4001500 |
| IMPR= 82.4456825 VDW= 0.0000000 eefxpot= -2864.9651537 |
| hbond= 0.3499146 noe= 67.4697260 tDB= 3328.5400742 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step= 75 ---- time= 0.40013 ---- delta_t= 0.0059018 --*
| E(kin)+E(poten)= 791.115 E(kin)= 112.187 temperature= 163.402 |
| E(poten)= 678.9277307 grad= 10.8982624 ANGL= 47.3656146 |
| BOND= 1.6746240 CDIH= 33.0323888 HBDA= 1.0089775 |
| IMPR= 80.7886840 VDW= 0.0000000 eefxpot= -2874.3764201 |
| hbond= 0.0734524 noe= 63.5743257 tDB= 3325.7860837 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 150.00
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step= 0 ---- time= 0 ---- delta_t= 0.0059018 --*
| E(kin)+E(poten)= 852.333 E(kin)= 112.187 temperature= 163.402 |
| E(poten)= 740.1452129 grad= 10.9876156 ANGL= 47.5219900 |
| BOND= 1.6746240 CDIH= 33.0323888 HBDA= 1.0089775 |
| IMPR= 81.4606091 VDW= 0.0000000 eefxpot= -2898.2828061 |
| hbond= 0.0734524 noe= 64.1966558 tDB= 3409.4593215 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step= 71 ---- time= 0.40078 ---- delta_t= 0.0053832 --*
| E(kin)+E(poten)= 817.123 E(kin)= 105.053 temperature= 153.010 |
| E(poten)= 712.0702126 grad= 10.2109556 ANGL= 43.6819757 |
| BOND= 1.3680322 CDIH= 31.7276857 HBDA= 1.1227450 |
| IMPR= 74.1216780 VDW= 0.0000000 eefxpot= -2893.8293690 |
| hbond= 0.0830344 noe= 55.6429677 tDB= 3398.1514629 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 137.50
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step= 0 ---- time= 0 ---- delta_t= 0.0053832 --*
| E(kin)+E(poten)= 879.856 E(kin)= 105.053 temperature= 153.010 |
| E(poten)= 774.8031901 grad= 10.2981241 ANGL= 43.8261892 |
| BOND= 1.3680322 CDIH= 31.7276857 HBDA= 1.1227450 |
| IMPR= 74.7381490 VDW= 0.0000000 eefxpot= -2917.8973898 |
| hbond= 0.0830344 noe= 56.1876317 tDB= 3483.6471126 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step= 72 ---- time= 0.40372 ---- delta_t= 0.0058236 --*
| E(kin)+E(poten)= 880.748 E(kin)= 94.905 temperature= 138.229 |
| E(poten)= 785.8434870 grad= 10.5336615 ANGL= 46.3071251 |
| BOND= 1.6476261 CDIH= 27.2287193 HBDA= 1.0832427 |
| IMPR= 77.1806784 VDW= 0.0000000 eefxpot= -2915.8607668 |
| hbond= 0.0458345 noe= 60.0732082 tDB= 3488.1378196 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 125.00
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step= 0 ---- time= 0 ---- delta_t= 0.0058236 --*
| E(kin)+E(poten)= 945.638 E(kin)= 94.905 temperature= 138.229 |
| E(poten)= 850.7333514 grad= 10.6228870 ANGL= 46.4600032 |
| BOND= 1.6476261 CDIH= 27.2287193 HBDA= 1.0832427 |
| IMPR= 77.8226017 VDW= 0.0000000 eefxpot= -2940.1124182 |
| hbond= 0.0458345 noe= 60.6612648 tDB= 3575.8964773 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step= 71 ---- time= 0.40034 ---- delta_t= 0.0061811 --*
| E(kin)+E(poten)= 910.329 E(kin)= 87.324 temperature= 127.187 |
| E(poten)= 823.0059914 grad= 10.4878197 ANGL= 45.0044826 |
| BOND= 1.3750771 CDIH= 35.5164510 HBDA= 1.2672397 |
| IMPR= 75.4958427 VDW= 0.0000000 eefxpot= -2947.4485415 |
| hbond= 0.0932326 noe= 59.7648147 tDB= 3551.9373924 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 112.50
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step= 0 ---- time= 0 ---- delta_t= 0.0061811 --*
| E(kin)+E(poten)= 976.542 E(kin)= 87.324 temperature= 127.187 |
| E(poten)= 889.2188320 grad= 10.5738756 ANGL= 45.1530656 |
| BOND= 1.3750771 CDIH= 35.5164510 HBDA= 1.2672397 |
| IMPR= 76.1237445 VDW= 0.0000000 eefxpot= -2971.9625796 |
| hbond= 0.0932326 noe= 60.3498450 tDB= 3641.3027561 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step= 73 ---- time= 0.40212 ---- delta_t= 0.0058126 --*
| E(kin)+E(poten)= 965.829 E(kin)= 78.365 temperature= 114.139 |
| E(poten)= 887.4643644 grad= 10.7460592 ANGL= 45.8598582 |
| BOND= 1.9111939 CDIH= 32.9656991 HBDA= 1.2125574 |
| IMPR= 75.9885577 VDW= 0.0000000 eefxpot= -2978.3732707 |
| hbond= 0.0922773 noe= 67.2324744 tDB= 3640.5750171 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 100.00
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step= 0 ---- time= 0 ---- delta_t= 0.0058126 --*
| E(kin)+E(poten)= 1034.093 E(kin)= 78.365 temperature= 114.139 |
| E(poten)= 955.7281980 grad= 10.8336090 ANGL= 46.0112598 |
| BOND= 1.9111939 CDIH= 32.9656991 HBDA= 1.2125574 |
| IMPR= 76.6205624 VDW= 0.0000000 eefxpot= -3003.1447061 |
| hbond= 0.0922773 noe= 67.8905827 tDB= 3732.1687714 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step= 73 ---- time= 0.40017 ---- delta_t= 0.0064345 --*
| E(kin)+E(poten)= 1010.172 E(kin)= 68.213 temperature= 99.352 |
| E(poten)= 941.9592986 grad= 10.7194910 ANGL= 45.8664183 |
| BOND= 1.6340704 CDIH= 37.0471703 HBDA= 0.9592156 |
| IMPR= 79.0224515 VDW= 0.0000000 eefxpot= -2996.0321694 |
| hbond= 0.1428926 noe= 56.9225912 tDB= 3716.3966581 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 87.50
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step= 0 ---- time= 0 ---- delta_t= 0.0064345 --*
| E(kin)+E(poten)= 1080.122 E(kin)= 68.213 temperature= 99.352 |
| E(poten)= 1011.9087894 grad= 10.8021477 ANGL= 46.0178439 |
| BOND= 1.6340704 CDIH= 37.0471703 HBDA= 0.9592156 |
| IMPR= 79.6796828 VDW= 0.0000000 eefxpot= -3020.9502313 |
| hbond= 0.1428926 noe= 57.4798110 tDB= 3809.8983341 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step= 69 ---- time= 0.40037 ---- delta_t= 0.0059674 --*
| E(kin)+E(poten)= 1062.123 E(kin)= 60.729 temperature= 88.452 |
| E(poten)= 1001.3941812 grad= 10.7316275 ANGL= 44.7310448 |
| BOND= 1.9523260 CDIH= 36.1874501 HBDA= 0.7976057 |
| IMPR= 75.7387144 VDW= 0.0000000 eefxpot= -3026.2333264 |
| hbond= 0.3746962 noe= 59.7578745 tDB= 3808.0877959 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 75.00
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step= 0 ---- time= 0 ---- delta_t= 0.0059674 --*
| E(kin)+E(poten)= 1134.125 E(kin)= 60.729 temperature= 88.452 |
| E(poten)= 1073.3965936 grad= 10.8184950 ANGL= 44.8787227 |
| BOND= 1.9523260 CDIH= 36.1874501 HBDA= 0.7976057 |
| IMPR= 76.3686412 VDW= 0.0000000 eefxpot= -3051.4028267 |
| hbond= 0.3746962 noe= 60.3428248 tDB= 3903.8971535 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step= 75 ---- time= 0.4054 ---- delta_t= 0.0057009 --*
| E(kin)+E(poten)= 1115.371 E(kin)= 50.716 temperature= 73.868 |
| E(poten)= 1064.6547149 grad= 10.7384538 ANGL= 45.1235530 |
| BOND= 1.9788078 CDIH= 34.2040747 HBDA= 1.4479841 |
| IMPR= 77.4133461 VDW= 0.0000000 eefxpot= -3055.8154068 |
| hbond= 0.3093950 noe= 54.6552540 tDB= 3905.3377068 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 62.50
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step= 0 ---- time= 0 ---- delta_t= 0.0057009 --*
| E(kin)+E(poten)= 1189.539 E(kin)= 50.716 temperature= 73.868 |
| E(poten)= 1138.8231473 grad= 10.8253560 ANGL= 45.2725257 |
| BOND= 1.9788078 CDIH= 34.2040747 HBDA= 1.4479841 |
| IMPR= 78.0571956 VDW= 0.0000000 eefxpot= -3081.2307295 |
| hbond= 0.3093950 noe= 55.1902604 tDB= 4003.5936333 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step= 70 ---- time= 0.40277 ---- delta_t= 0.005645 --*
| E(kin)+E(poten)= 1166.483 E(kin)= 44.857 temperature= 65.334 |
| E(poten)= 1121.6259290 grad= 10.3518263 ANGL= 43.7416689 |
| BOND= 1.3660735 CDIH= 32.3827130 HBDA= 1.2280930 |
| IMPR= 73.7451983 VDW= 0.0000000 eefxpot= -3091.8858081 |
| hbond= 0.0806706 noe= 62.4562964 tDB= 3998.5110233 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 50.00
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step= 0 ---- time= 0 ---- delta_t= 0.005645 --*
| E(kin)+E(poten)= 1242.736 E(kin)= 44.857 temperature= 65.334 |
| E(poten)= 1197.8791451 grad= 10.4410420 ANGL= 43.8860814 |
| BOND= 1.3660735 CDIH= 32.3827130 HBDA= 1.2280930 |
| IMPR= 74.3585458 VDW= 0.0000000 eefxpot= -3117.6013868 |
| hbond= 0.0806706 noe= 63.0676766 tDB= 4099.1106780 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step= 71 ---- time= 0.40311 ---- delta_t= 0.0056458 --*
| E(kin)+E(poten)= 1224.789 E(kin)= 35.437 temperature= 51.614 |
| E(poten)= 1189.3514800 grad= 10.3627819 ANGL= 43.7553694 |
| BOND= 1.3650178 CDIH= 37.8947202 HBDA= 1.0305157 |
| IMPR= 71.1422892 VDW= 0.0000000 eefxpot= -3120.5596960 |
| hbond= 0.1084940 noe= 57.1260679 tDB= 4097.4887018 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 37.50
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step= 0 ---- time= 0 ---- delta_t= 0.0056458 --*
| E(kin)+E(poten)= 1303.220 E(kin)= 35.437 temperature= 51.614 |
| E(poten)= 1267.7827653 grad= 10.4482501 ANGL= 43.8998230 |
| BOND= 1.3650178 CDIH= 37.8947202 HBDA= 1.0305157 |
| IMPR= 71.7339824 VDW= 0.0000000 eefxpot= -3146.5135153 |
| hbond= 0.1084940 noe= 57.6852478 tDB= 4200.5784797 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step= 74 ---- time= 0.40136 ---- delta_t= 0.0058834 --*
| E(kin)+E(poten)= 1284.617 E(kin)= 25.300 temperature= 36.850 |
| E(poten)= 1259.3175226 grad= 10.3130517 ANGL= 44.8537473 |
| BOND= 1.7506253 CDIH= 33.5065380 HBDA= 1.2379472 |
| IMPR= 69.1867921 VDW= 0.0000000 eefxpot= -3143.4590986 |
| hbond= 0.1314750 noe= 60.0421368 tDB= 4192.0673596 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 25.00
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step= 0 ---- time= 0 ---- delta_t= 0.0058834 --*
| E(kin)+E(poten)= 1365.254 E(kin)= 25.300 temperature= 36.850 |
| E(poten)= 1339.9544763 grad= 10.3990595 ANGL= 45.0018303 |
| BOND= 1.7506253 CDIH= 33.5065380 HBDA= 1.2379472 |
| IMPR= 69.7622258 VDW= 0.0000000 eefxpot= -3169.6035736 |
| hbond= 0.1314750 noe= 60.6298829 tDB= 4297.5375255 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step= 72 ---- time= 0.40327 ---- delta_t= 0.0058185 --*
| E(kin)+E(poten)= 1347.322 E(kin)= 17.493 temperature= 25.478 |
| E(poten)= 1329.8287761 grad= 10.4999385 ANGL= 43.9995390 |
| BOND= 1.3959260 CDIH= 36.9385078 HBDA= 1.2648002 |
| IMPR= 72.3151837 VDW= 0.0000000 eefxpot= -3177.5662223 |
| hbond= 0.1259732 noe= 60.4482794 tDB= 4290.9067890 |
*------------------------------------------------------------------------------*
ponderosax.py(297): protocol.initMinimize(dyn,printInterval=400)
ponderosax.py(298): dyn.run()
*-- POWELL ------ step= 0 --- stepsize= 0.00582 --- energy evals= 2 -*
| E(poten)= 1329.8287761 grad= 10.4999385 ANGL= 43.9995390 |
| BOND= 1.3959260 CDIH= 36.9385078 HBDA= 1.2648002 |
| IMPR= 72.3151837 VDW= 0.0000000 eefxpot= -3177.5662223 |
| hbond= 0.1259732 noe= 60.4482794 tDB= 4290.9067890 |
*------------------------------------------------------------------------------*
*-- POWELL ------ step= 400 --- stepsize= 0.00582 --- energy evals= 810 -*
| E(poten)= 1307.7384886 grad= 10.1865911 ANGL= 43.0283418 |
| BOND= 1.6263156 CDIH= 34.3496125 HBDA= 1.1494394 |
| IMPR= 69.8835918 VDW= 0.0000000 eefxpot= -3184.2935289 |
| hbond= 0.1092403 noe= 58.7976944 tDB= 4283.0877817 |
*------------------------------------------------------------------------------*
*-- POWELL ------ step= 500 --- stepsize= 0.00582 --- energy evals= 202 -*
| E(poten)= 1306.3039455 grad= 10.1927375 ANGL= 43.2262454 |
| BOND= 1.6471588 CDIH= 33.9037012 HBDA= 1.0798887 |
| IMPR= 69.2716425 VDW= 0.0000000 eefxpot= -3185.6120614 |
| hbond= 0.0918307 noe= 59.1133354 tDB= 4283.5822042 |
*------------------------------------------------------------------------------*
ponderosax.py(301): protocol.initMinimize(minc,potList=potList,dEPred=10)
ponderosax.py(302): minc.run()
*-- POWELL ------ step= 0 --- stepsize= 0.01000 --- energy evals= 2 -*
| E(poten)= 1306.3039455 grad= 10.1927375 ANGL= 43.2262454 |
| BOND= 1.6471588 CDIH= 33.9037012 HBDA= 1.0798887 |
| IMPR= 69.2716425 VDW= 0.0000000 eefxpot= -3185.6120614 |
| hbond= 0.0918307 noe= 59.1133354 tDB= 4283.5822042 |
*------------------------------------------------------------------------------*
*-- POWELL ------ step= 10 --- stepsize= 0.01000 --- energy evals= 20 -*
| E(poten)= 1200.0874520 grad= 2.9311476 ANGL= 77.2790528 |
| BOND= 16.6230932 CDIH= 20.7960220 HBDA= 0.5081888 |
| IMPR= 30.5261554 VDW= 0.0000000 eefxpot= -3257.6218275 |
| hbond= 0.0179894 noe= 41.5666392 tDB= 4270.3921387 |
*------------------------------------------------------------------------------*
*-- POWELL ------ step= 20 --- stepsize= 0.01000 --- energy evals= 20 -*
| E(poten)= 1173.8502712 grad= 2.1459641 ANGL= 84.1635394 |
| BOND= 15.9072175 CDIH= 19.3682809 HBDA= 0.4338523 |
| IMPR= 27.8197210 VDW= 0.0000000 eefxpot= -3278.8633626 |
| hbond= 0.0157154 noe= 38.1832338 tDB= 4266.8220736 |
*------------------------------------------------------------------------------*
*-- POWELL ------ step= 30 --- stepsize= 0.01000 --- energy evals= 20 -*
| E(poten)= 1160.8153838 grad= 1.6259557 ANGL= 90.7624920 |
| BOND= 18.8589066 CDIH= 18.5232809 HBDA= 0.4465285 |
| IMPR= 26.8729605 VDW= 0.0000000 eefxpot= -3294.6077864 |
| hbond= 0.0245002 noe= 37.5712777 tDB= 4262.3632238 |
*------------------------------------------------------------------------------*
*-- POWELL ------ step= 40 --- stepsize= 0.01000 --- energy evals= 20 -*
| E(poten)= 1152.2978472 grad= 1.1720767 ANGL= 95.5960626 |
| BOND= 18.6917902 CDIH= 18.6606161 HBDA= 0.4499806 |
| IMPR= 26.3691613 VDW= 0.0000000 eefxpot= -3303.7546335 |
| hbond= 0.0357992 noe= 37.7395737 tDB= 4258.5094969 |
*------------------------------------------------------------------------------*
*-- POWELL ------ step= 50 --- stepsize= 0.01000 --- energy evals= 20 -*
| E(poten)= 1146.1588844 grad= 1.0202666 ANGL= 98.5937107 |
| BOND= 17.8011885 CDIH= 18.0141074 HBDA= 0.4343248 |
| IMPR= 25.4745237 VDW= 0.0000000 eefxpot= -3307.4862542 |
| hbond= 0.0301272 noe= 37.9568437 tDB= 4255.3403126 |
*------------------------------------------------------------------------------*
*-- POWELL ------ step= 60 --- stepsize= 0.01000 --- energy evals= 20 -*
| E(poten)= 1142.0118137 grad= 0.9225845 ANGL= 101.2056357 |
| BOND= 17.9485822 CDIH= 17.2746299 HBDA= 0.4510833 |
| IMPR= 25.8629712 VDW= 0.0000000 eefxpot= -3311.4485240 |
| hbond= 0.0264647 noe= 38.1527239 tDB= 4252.5382469 |
*------------------------------------------------------------------------------*
*-- POWELL ------ step= 70 --- stepsize= 0.01000 --- energy evals= 20 -*
| E(poten)= 1138.6212603 grad= 0.7281479 ANGL= 103.0904045 |
| BOND= 17.6563056 CDIH= 16.5219501 HBDA= 0.5192632 |
| IMPR= 26.3970778 VDW= 0.0000000 eefxpot= -3314.5161189 |
| hbond= 0.0236920 noe= 38.8265834 tDB= 4250.1021027 |
*------------------------------------------------------------------------------*
*-- POWELL ------ step= 80 --- stepsize= 0.01000 --- energy evals= 20 -*
| E(poten)= 1135.8805895 grad= 0.7121715 ANGL= 104.6299133 |
| BOND= 17.7345360 CDIH= 15.9906407 HBDA= 0.5515422 |
| IMPR= 26.4727474 VDW= 0.0000000 eefxpot= -3316.3583812 |
| hbond= 0.0173042 noe= 38.9837507 tDB= 4247.8585363 |
*------------------------------------------------------------------------------*
*-- POWELL ------ step= 90 --- stepsize= 0.01000 --- energy evals= 20 -*
| E(poten)= 1133.6586507 grad= 0.6904458 ANGL= 105.7912773 |
| BOND= 17.6986864 CDIH= 16.0935896 HBDA= 0.5706105 |
| IMPR= 27.1284173 VDW= 0.0000000 eefxpot= -3318.4367662 |
| hbond= 0.0163667 noe= 38.9794445 tDB= 4245.8170246 |
*------------------------------------------------------------------------------*
*-- POWELL ------ step= 100 --- stepsize= 0.01000 --- energy evals= 20 -*
| E(poten)= 1131.8596116 grad= 0.5471322 ANGL= 106.2800258 |
| BOND= 18.0120178 CDIH= 16.0689195 HBDA= 0.5719697 |
| IMPR= 26.9254034 VDW= 0.0000000 eefxpot= -3319.9503997 |
| hbond= 0.0169801 noe= 39.3203365 tDB= 4244.6143585 |
*------------------------------------------------------------------------------*
*-- POWELL ------ step= 110 --- stepsize= 0.01000 --- energy evals= 20 -*
| E(poten)= 1130.3356531 grad= 0.6462112 ANGL= 107.1276110 |
| BOND= 18.1076108 CDIH= 15.5103757 HBDA= 0.5607956 |
| IMPR= 26.8517447 VDW= 0.0000000 eefxpot= -3321.1788978 |
| hbond= 0.0177737 noe= 39.3018612 tDB= 4244.0367781 |
*------------------------------------------------------------------------------*
*-- POWELL ------ step= 120 --- stepsize= 0.01000 --- energy evals= 20 -*
| E(poten)= 1128.9936367 grad= 0.5168590 ANGL= 107.8304789 |
| BOND= 18.4070419 CDIH= 15.0460181 HBDA= 0.5410007 |
| IMPR= 27.1249594 VDW= 0.0000000 eefxpot= -3322.6271407 |
| hbond= 0.0177379 noe= 39.4820240 tDB= 4243.1715166 |
*------------------------------------------------------------------------------*
*-- POWELL ------ step= 130 --- stepsize= 0.01000 --- energy evals= 20 -*
| E(poten)= 1128.0061977 grad= 0.4880967 ANGL= 108.5874979 |
| BOND= 18.3083040 CDIH= 14.9024506 HBDA= 0.5386753 |
| IMPR= 27.4283434 VDW= 0.0000000 eefxpot= -3323.3822617 |
| hbond= 0.0181210 noe= 39.1469961 tDB= 4242.4580710 |
*------------------------------------------------------------------------------*
*-- POWELL ------ step= 140 --- stepsize= 0.01000 --- energy evals= 20 -*
| E(poten)= 1127.1467474 grad= 0.4496827 ANGL= 109.1618361 |
| BOND= 18.3376106 CDIH= 14.5379055 HBDA= 0.5696587 |
| IMPR= 27.7278740 VDW= 0.0000000 eefxpot= -3323.9817733 |
| hbond= 0.0241027 noe= 39.0565411 tDB= 4241.7129920 |
*------------------------------------------------------------------------------*
*-- POWELL ------ step= 150 --- stepsize= 0.01000 --- energy evals= 20 -*
| E(poten)= 1126.3309841 grad= 0.4501716 ANGL= 109.6476570 |
| BOND= 18.2631296 CDIH= 14.3749112 HBDA= 0.6039799 |
| IMPR= 27.9562323 VDW= 0.0000000 eefxpot= -3324.8446809 |
| hbond= 0.0313428 noe= 39.1446504 tDB= 4241.1537618 |
*------------------------------------------------------------------------------*
*-- POWELL ------ step= 160 --- stepsize= 0.01000 --- energy evals= 20 -*
| E(poten)= 1125.6203817 grad= 0.3642137 ANGL= 110.1324842 |
| BOND= 18.2138057 CDIH= 14.3853999 HBDA= 0.5996929 |
| IMPR= 28.1212583 VDW= 0.0000000 eefxpot= -3325.8339618 |
| hbond= 0.0320351 noe= 39.3668432 tDB= 4240.6028242 |
*------------------------------------------------------------------------------*
*-- POWELL ------ step= 170 --- stepsize= 0.01000 --- energy evals= 20 -*
| E(poten)= 1125.0555141 grad= 0.3961415 ANGL= 110.3234185 |
| BOND= 18.2022858 CDIH= 14.4547707 HBDA= 0.6279891 |
| IMPR= 28.0690017 VDW= 0.0000000 eefxpot= -3326.1773124 |
| hbond= 0.0415723 noe= 39.4292960 tDB= 4240.0844924 |
*------------------------------------------------------------------------------*
*-- POWELL ------ step= 180 --- stepsize= 0.01000 --- energy evals= 20 -*
| E(poten)= 1124.4977699 grad= 0.3477700 ANGL= 110.5947216 |
| BOND= 18.4424233 CDIH= 14.3207969 HBDA= 0.6734400 |
| IMPR= 28.0759276 VDW= 0.0000000 eefxpot= -3326.6165884 |
| hbond= 0.0532047 noe= 39.5457174 tDB= 4239.4081267 |
*------------------------------------------------------------------------------*
*-- POWELL ------ step= 190 --- stepsize= 0.01000 --- energy evals= 20 -*
| E(poten)= 1123.9767446 grad= 0.3269208 ANGL= 110.9503703 |
| BOND= 18.3242272 CDIH= 14.2474763 HBDA= 0.7144834 |
| IMPR= 28.1013671 VDW= 0.0000000 eefxpot= -3327.0280441 |
| hbond= 0.0613858 noe= 39.9041076 tDB= 4238.7013709 |
*------------------------------------------------------------------------------*
*-- POWELL ------ step= 200 --- stepsize= 0.01000 --- energy evals= 20 -*
| E(poten)= 1123.5288612 grad= 0.3602319 ANGL= 111.0084181 |
| BOND= 18.2964440 CDIH= 14.2302387 HBDA= 0.7330751 |
| IMPR= 28.1986958 VDW= 0.0000000 eefxpot= -3327.2125341 |
| hbond= 0.0644167 noe= 39.8238003 tDB= 4238.3863064 |
*------------------------------------------------------------------------------*
*-- POWELL ------ step= 210 --- stepsize= 0.01000 --- energy evals= 20 -*
| E(poten)= 1123.0760967 grad= 0.3692097 ANGL= 111.9579591 |
| BOND= 18.4496528 CDIH= 14.0549891 HBDA= 0.7377848 |
| IMPR= 28.1289805 VDW= 0.0000000 eefxpot= -3327.9767612 |
| hbond= 0.0608396 noe= 39.4168671 tDB= 4238.2457849 |
*------------------------------------------------------------------------------*
*-- POWELL ------ step= 220 --- stepsize= 0.01000 --- energy evals= 20 -*
| E(poten)= 1122.6445200 grad= 0.3050160 ANGL= 113.1574976 |
| BOND= 18.5534402 CDIH= 13.8421318 HBDA= 0.7395717 |
| IMPR= 28.0343964 VDW= 0.0000000 eefxpot= -3329.0218885 |
| hbond= 0.0591777 noe= 39.0072831 tDB= 4238.2729101 |
*------------------------------------------------------------------------------*
*-- POWELL ------ step= 230 --- stepsize= 0.01000 --- energy evals= 20 -*
| E(poten)= 1122.2653604 grad= 0.2726434 ANGL= 113.6240092 |
| BOND= 18.7012197 CDIH= 13.6712337 HBDA= 0.7249698 |
| IMPR= 28.2386484 VDW= 0.0000000 eefxpot= -3329.9514260 |
| hbond= 0.0590648 noe= 38.9740851 tDB= 4238.2235556 |
*------------------------------------------------------------------------------*
*-- POWELL ------ step= 240 --- stepsize= 0.01000 --- energy evals= 20 -*
| E(poten)= 1121.8986274 grad= 0.2537807 ANGL= 113.8070549 |
| BOND= 18.8040361 CDIH= 13.6818562 HBDA= 0.7043159 |
| IMPR= 28.1794045 VDW= 0.0000000 eefxpot= -3330.5417195 |
| hbond= 0.0524626 noe= 39.0687831 tDB= 4238.1424337 |
*------------------------------------------------------------------------------*
*-- POWELL ------ step= 250 --- stepsize= 0.01000 --- energy evals= 20 -*
| E(poten)= 1121.5720106 grad= 0.2594752 ANGL= 114.3065850 |
| BOND= 18.7894088 CDIH= 13.5953171 HBDA= 0.6947371 |
| IMPR= 27.8670273 VDW= 0.0000000 eefxpot= -3331.1161689 |
| hbond= 0.0484793 noe= 39.2810814 tDB= 4238.1055436 |
*------------------------------------------------------------------------------*
*-- POWELL ------ step= 260 --- stepsize= 0.01000 --- energy evals= 20 -*
| E(poten)= 1121.2610350 grad= 0.2826056 ANGL= 114.7180885 |
| BOND= 18.8163283 CDIH= 13.4336970 HBDA= 0.6956917 |
| IMPR= 27.9491117 VDW= 0.0000000 eefxpot= -3331.9328645 |
| hbond= 0.0487513 noe= 39.3690967 tDB= 4238.1631343 |
*------------------------------------------------------------------------------*
*-- POWELL ------ step= 270 --- stepsize= 0.01000 --- energy evals= 20 -*
| E(poten)= 1120.9140779 grad= 0.2560070 ANGL= 114.7910627 |
| BOND= 18.8094600 CDIH= 13.4604821 HBDA= 0.7085489 |
| IMPR= 28.0985634 VDW= 0.0000000 eefxpot= -3332.1376429 |
| hbond= 0.0553305 noe= 39.0819929 tDB= 4238.0462803 |
*------------------------------------------------------------------------------*
*-- POWELL ------ step= 280 --- stepsize= 0.01000 --- energy evals= 20 -*
| E(poten)= 1120.5570606 grad= 0.2931892 ANGL= 114.8571926 |
| BOND= 18.7908624 CDIH= 13.5803411 HBDA= 0.7252958 |
| IMPR= 28.0542999 VDW= 0.0000000 eefxpot= -3332.0519152 |
| hbond= 0.0643449 noe= 38.6238581 tDB= 4237.9127811 |
*------------------------------------------------------------------------------*
*-- POWELL ------ step= 290 --- stepsize= 0.01000 --- energy evals= 20 -*
| E(poten)= 1120.2662310 grad= 0.3037930 ANGL= 114.9581205 |
| BOND= 18.7699316 CDIH= 13.5276237 HBDA= 0.7519011 |
| IMPR= 28.1314778 VDW= 0.0000000 eefxpot= -3332.0676879 |
| hbond= 0.0705431 noe= 38.3850211 tDB= 4237.7393001 |
*------------------------------------------------------------------------------*
*-- POWELL ------ step= 300 --- stepsize= 0.01000 --- energy evals= 20 -*
| E(poten)= 1119.9443632 grad= 0.2961105 ANGL= 115.0112262 |
| BOND= 18.8436465 CDIH= 13.3625523 HBDA= 0.7645174 |
| IMPR= 28.1735827 VDW= 0.0000000 eefxpot= -3332.2620495 |
| hbond= 0.0749152 noe= 38.4556150 tDB= 4237.5203574 |
*------------------------------------------------------------------------------*
*-- POWELL ------ step= 310 --- stepsize= 0.01000 --- energy evals= 20 -*
| E(poten)= 1119.6494343 grad= 0.2765595 ANGL= 115.0717036 |
| BOND= 18.7979665 CDIH= 13.3166100 HBDA= 0.7714195 |
| IMPR= 28.1405021 VDW= 0.0000000 eefxpot= -3332.4181865 |
| hbond= 0.0797304 noe= 38.5986000 tDB= 4237.2910886 |
*------------------------------------------------------------------------------*
*-- POWELL ------ step= 320 --- stepsize= 0.01000 --- energy evals= 20 -*
| E(poten)= 1119.3561574 grad= 0.2604023 ANGL= 115.3269189 |
| BOND= 18.7848419 CDIH= 13.2043082 HBDA= 0.7832226 |
| IMPR= 28.1876451 VDW= 0.0000000 eefxpot= -3332.4199927 |
| hbond= 0.0877938 noe= 38.5027783 tDB= 4236.8986413 |
*------------------------------------------------------------------------------*
*-- POWELL ------ step= 330 --- stepsize= 0.01000 --- energy evals= 20 -*
| E(poten)= 1119.0552121 grad= 0.2758962 ANGL= 115.6847668 |
| BOND= 18.7631404 CDIH= 13.1983622 HBDA= 0.7887228 |
| IMPR= 28.3100244 VDW= 0.0000000 eefxpot= -3332.6361879 |
| hbond= 0.0896053 noe= 38.4326694 tDB= 4236.4241088 |
*------------------------------------------------------------------------------*
*-- POWELL ------ step= 340 --- stepsize= 0.01000 --- energy evals= 20 -*
| E(poten)= 1118.7660419 grad= 0.2621059 ANGL= 116.2301711 |
| BOND= 18.7203332 CDIH= 13.1942747 HBDA= 0.7982963 |
| IMPR= 28.4697697 VDW= 0.0000000 eefxpot= -3332.9432407 |
| hbond= 0.0893739 noe= 38.0291364 tDB= 4236.1779274 |
*------------------------------------------------------------------------------*
*-- POWELL ------ step= 350 --- stepsize= 0.01000 --- energy evals= 20 -*
| E(poten)= 1118.5296982 grad= 0.2598790 ANGL= 116.5787941 |
| BOND= 18.7746218 CDIH= 13.1544054 HBDA= 0.8019940 |
| IMPR= 28.4290431 VDW= 0.0000000 eefxpot= -3333.2439537 |
| hbond= 0.0893266 noe= 37.8146597 tDB= 4236.1308073 |
*------------------------------------------------------------------------------*
*-- POWELL ------ step= 360 --- stepsize= 0.01000 --- energy evals= 20 -*
| E(poten)= 1118.2457642 grad= 0.2854080 ANGL= 117.0738565 |
| BOND= 18.8386505 CDIH= 13.0534239 HBDA= 0.8066818 |
| IMPR= 28.5262513 VDW= 0.0000000 eefxpot= -3333.8822181 |
| hbond= 0.0901116 noe= 37.6678825 tDB= 4236.0711241 |
*------------------------------------------------------------------------------*
*-- POWELL ------ step= 370 --- stepsize= 0.01000 --- energy evals= 20 -*
| E(poten)= 1117.9073810 grad= 0.2805734 ANGL= 117.4746458 |
| BOND= 18.8708265 CDIH= 12.9685574 HBDA= 0.7862335 |
| IMPR= 28.6709955 VDW= 0.0000000 eefxpot= -3334.6166964 |
| hbond= 0.0922080 noe= 37.8519975 tDB= 4235.8086132 |
*------------------------------------------------------------------------------*
*-- POWELL ------ step= 380 --- stepsize= 0.01000 --- energy evals= 20 -*
| E(poten)= 1117.4992676 grad= 0.3240692 ANGL= 117.7211832 |
| BOND= 18.8982421 CDIH= 12.9907377 HBDA= 0.7665821 |
| IMPR= 28.6549425 VDW= 0.0000000 eefxpot= -3335.1499241 |
| hbond= 0.0932877 noe= 37.9021318 tDB= 4235.6220847 |
*------------------------------------------------------------------------------*
*-- POWELL ------ step= 390 --- stepsize= 0.01000 --- energy evals= 20 -*
| E(poten)= 1117.0139341 grad= 0.3196941 ANGL= 118.1773716 |
| BOND= 19.0567766 CDIH= 12.8811686 HBDA= 0.7436219 |
| IMPR= 28.7402556 VDW= 0.0000000 eefxpot= -3335.8026373 |
| hbond= 0.0896935 noe= 37.8568959 tDB= 4235.2707877 |
*------------------------------------------------------------------------------*
*-- POWELL ------ step= 400 --- stepsize= 0.01000 --- energy evals= 20 -*
| E(poten)= 1116.5387072 grad= 0.3133796 ANGL= 118.9190054 |
| BOND= 18.9974162 CDIH= 12.7730592 HBDA= 0.7405865 |
| IMPR= 28.9289352 VDW= 0.0000000 eefxpot= -3336.4138673 |
| hbond= 0.0902101 noe= 37.7726749 tDB= 4234.7306869 |
*------------------------------------------------------------------------------*
*-- POWELL ------ step= 410 --- stepsize= 0.01000 --- energy evals= 20 -*
| E(poten)= 1116.1011565 grad= 0.2816071 ANGL= 119.8654103 |
| BOND= 18.8319802 CDIH= 12.8245199 HBDA= 0.7485557 |
| IMPR= 29.0204306 VDW= 0.0000000 eefxpot= -3336.8571936 |
| hbond= 0.1056989 noe= 37.6466392 tDB= 4233.9151154 |
*------------------------------------------------------------------------------*
*-- POWELL ------ step= 420 --- stepsize= 0.01000 --- energy evals= 20 -*
| E(poten)= 1115.7454488 grad= 0.3084181 ANGL= 120.5121486 |
| BOND= 18.7603347 CDIH= 12.7634163 HBDA= 0.7534123 |
| IMPR= 29.1877325 VDW= 0.0000000 eefxpot= -3336.9572440 |
| hbond= 0.1155977 noe= 37.6028807 tDB= 4233.0071699 |
*------------------------------------------------------------------------------*
*-- POWELL ------ step= 430 --- stepsize= 0.01000 --- energy evals= 20 -*
| E(poten)= 1115.2204294 grad= 0.4137284 ANGL= 121.7409624 |
| BOND= 18.9304691 CDIH= 12.6586431 HBDA= 0.7547941 |
| IMPR= 29.1258750 VDW= 0.0000000 eefxpot= -3337.0505105 |
| hbond= 0.1256707 noe= 37.4411945 tDB= 4231.4933309 |
*------------------------------------------------------------------------------*
*-- POWELL ------ step= 440 --- stepsize= 0.01000 --- energy evals= 20 -*
| E(poten)= 1114.4673575 grad= 0.4099461 ANGL= 122.8713975 |
| BOND= 19.1610622 CDIH= 12.5444352 HBDA= 0.7328638 |
| IMPR= 29.2852919 VDW= 0.0000000 eefxpot= -3336.9388798 |
| hbond= 0.1312007 noe= 37.3082629 tDB= 4229.3717231 |
*------------------------------------------------------------------------------*
*-- POWELL ------ step= 450 --- stepsize= 0.01000 --- energy evals= 20 -*
| E(poten)= 1113.9807840 grad= 0.2804230 ANGL= 123.3152485 |
| BOND= 18.9873771 CDIH= 12.5225747 HBDA= 0.7384526 |
| IMPR= 29.3748778 VDW= 0.0000000 eefxpot= -3336.0587395 |
| hbond= 0.1364308 noe= 37.3774126 tDB= 4227.5871495 |
*------------------------------------------------------------------------------*
*-- POWELL ------ step= 460 --- stepsize= 0.01000 --- energy evals= 20 -*
| E(poten)= 1113.5231021 grad= 0.3265854 ANGL= 123.6371268 |
| BOND= 18.9035990 CDIH= 12.4437679 HBDA= 0.7406507 |
| IMPR= 29.4461005 VDW= 0.0000000 eefxpot= -3334.7498041 |
| hbond= 0.1409069 noe= 37.2716937 tDB= 4225.6890607 |
*------------------------------------------------------------------------------*
*-- POWELL ------ step= 470 --- stepsize= 0.01000 --- energy evals= 20 -*
| E(poten)= 1113.1304923 grad= 0.3178823 ANGL= 123.7894769 |
| BOND= 18.8115121 CDIH= 12.3179474 HBDA= 0.7486924 |
| IMPR= 29.6140405 VDW= 0.0000000 eefxpot= -3333.6142880 |
| hbond= 0.1407375 noe= 37.2287820 tDB= 4224.0935915 |
*------------------------------------------------------------------------------*
*-- POWELL ------ step= 480 --- stepsize= 0.01000 --- energy evals= 20 -*
| E(poten)= 1112.6037116 grad= 0.3898527 ANGL= 123.9632665 |
| BOND= 19.0064912 CDIH= 12.3350503 HBDA= 0.7590230 |
| IMPR= 29.6747060 VDW= 0.0000000 eefxpot= -3333.6985153 |
| hbond= 0.1400789 noe= 37.1681217 tDB= 4223.2554894 |
*------------------------------------------------------------------------------*
*-- POWELL ------ step= 490 --- stepsize= 0.01000 --- energy evals= 20 -*
| E(poten)= 1111.7763569 grad= 0.5405514 ANGL= 123.6312972 |
| BOND= 19.0428988 CDIH= 12.2195356 HBDA= 0.7319636 |
| IMPR= 29.6176668 VDW= 0.0000000 eefxpot= -3333.6047485 |
| hbond= 0.1300144 noe= 37.3763608 tDB= 4222.6313682 |
*------------------------------------------------------------------------------*
*-- POWELL ------ step= 500 --- stepsize= 0.01000 --- energy evals= 20 -*
| E(poten)= 1110.8057082 grad= 0.4221761 ANGL= 122.4969975 |
| BOND= 18.9006576 CDIH= 11.9693283 HBDA= 0.7062632 |
| IMPR= 29.5917219 VDW= 0.0000000 eefxpot= -3333.2280570 |
| hbond= 0.1208150 noe= 37.5423458 tDB= 4222.7056359 |
*------------------------------------------------------------------------------*
ponderosax.py(304): pass
StructureLoop: calculating structure 4
ponderosax.py(244): from monteCarlo import randomizeTorsions
ponderosax.py(245): randomizeTorsions(dyn)
ponderosax.py(246): protocol.fixupCovalentGeom(maxIters=100,useVDW=1)
ponderosax.py(250): if os.path.exists("aco.tbl"):
ponderosax.py(251): from torsionTools import setTorsionsFromTable
ponderosax.py(252): setTorsionsFromTable("aco.tbl")
ponderosax.py(255): from simulationTools import InitialParams
ponderosax.py(256): InitialParams( rampedParams )
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
ponderosax.py(257): InitialParams( highTempParams )
[stdin](1): execfile('./ponderosax.py')
__main__(2): ??
__main__(3): ??
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
ponderosax.py(260): protocol.initMinimize(dyn,potList=potList,
ponderosax.py(261): numSteps=50,printInterval=25)
ponderosax.py(262): dyn.run()
*-- POWELL ------ step= 0 --- stepsize= 0.00582 --- energy evals= 2 -*
| E(poten)= 15142.6214839 grad= 27.9335372 ANGL= 18.7859980 |
| BOND= 0.0000000 CDIH= 1874.8345818 HBDA= 0.0023971 |
| IMPR= 0.0000002 VDW= 1039.5522517 eefxpot= 0.0000000 |
| hbond= 1.5705094 noe= 12202.3693035 tDB= 5.5064420 |
*------------------------------------------------------------------------------*
*-- POWELL ------ step= 25 --- stepsize= 0.00582 --- energy evals= 65 -*
| E(poten)= 2798.7207741 grad= 12.7682340 ANGL= 18.7826678 |
| BOND= 0.3751501 CDIH= 298.6049857 HBDA= 3.6257617 |
| IMPR= 29.7592494 VDW= 1105.3235924 eefxpot= 0.0000000 |
| hbond= 4.2577561 noe= 1332.4238267 tDB= 5.5677842 |
*------------------------------------------------------------------------------*
*-- POWELL ------ step= 50 --- stepsize= 0.00582 --- energy evals= 51 -*
| E(poten)= 2113.6107888 grad= 3.5792654 ANGL= 18.7921866 |
| BOND= 0.1028507 CDIH= 0.5402683 HBDA= 1.1789132 |
| IMPR= 48.1629330 VDW= 1139.8525487 eefxpot= 0.0000000 |
| hbond= 6.1837987 noe= 893.2048600 tDB= 5.5924297 |
*------------------------------------------------------------------------------*
ponderosax.py(265): protocol.initDynamics(dyn,potList=potList,bathTemp=init_t,
ponderosax.py(266): initVelocities=1,finalTime=1000,numSteps=10000,printInterval=2000)
ponderosax.py(267): dyn.setETolerance(init_t/100) # used to det. stepsize. default: temp/1000
ponderosax.py(268): dyn.run()
*--- Dynamics ---- step= 0 ---- time= 0 ---- delta_t= 0.001 --*
| E(kin)+E(poten)= 4525.243 E(kin)= 2411.632 temperature= 3512.557 |
| E(poten)= 2113.6107888 grad= 3.5792654 ANGL= 18.7921866 |
| BOND= 0.1028507 CDIH= 0.5402683 HBDA= 1.1789132 |
| IMPR= 48.1629330 VDW= 1139.8525487 eefxpot= 0.0000000 |
| hbond= 6.1837987 noe= 893.2048600 tDB= 5.5924297 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step= 2000 ---- time= 18.464 ---- delta_t= 0.0083662 --*
| E(kin)+E(poten)= 4053.819 E(kin)= 2411.752 temperature= 3512.732 |
| E(poten)= 1642.0663492 grad= 9.0218573 ANGL= 63.4341019 |
| BOND= 2.4255941 CDIH= 51.1662401 HBDA= 1.6892048 |
| IMPR= 182.1099583 VDW= 759.6541947 eefxpot= 0.0000000 |
| hbond= 3.4511523 noe= 572.5017219 tDB= 5.6341810 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step= 4000 ---- time= 35.35 ---- delta_t= 0.0087984 --*
| E(kin)+E(poten)= 4261.503 E(kin)= 2429.551 temperature= 3538.656 |
| E(poten)= 1831.9520747 grad= 9.5901337 ANGL= 50.0407012 |
| BOND= 4.2978380 CDIH= 84.4449321 HBDA= 0.4012913 |
| IMPR= 256.5120298 VDW= 758.6092871 eefxpot= 0.0000000 |
| hbond= 0.9289140 noe= 671.0774000 tDB= 5.6396813 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step= 6000 ---- time= 51.779 ---- delta_t= 0.0083794 --*
| E(kin)+E(poten)= 4175.773 E(kin)= 2404.117 temperature= 3501.611 |
| E(poten)= 1771.6565426 grad= 8.4631939 ANGL= 42.1618536 |
| BOND= 6.1816386 CDIH= 52.2687027 HBDA= 3.2031231 |
| IMPR= 183.7876634 VDW= 924.0167084 eefxpot= 0.0000000 |
| hbond= 26.2051780 noe= 528.2576615 tDB= 5.5740133 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step= 8000 ---- time= 68.927 ---- delta_t= 0.0084085 --*
| E(kin)+E(poten)= 4036.646 E(kin)= 2407.087 temperature= 3505.937 |
| E(poten)= 1629.5591587 grad= 7.6133573 ANGL= 29.1737181 |
| BOND= 4.2760355 CDIH= 44.4147420 HBDA= 2.5783677 |
| IMPR= 185.1583706 VDW= 859.8481668 eefxpot= 0.0000000 |
| hbond= 2.2331728 noe= 496.3174327 tDB= 5.5591527 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step= 10000 ---- time= 86.07 ---- delta_t= 0.0080094 --*
| E(kin)+E(poten)= 4016.119 E(kin)= 2434.095 temperature= 3545.274 |
| E(poten)= 1582.0248907 grad= 6.9525567 ANGL= 33.5382659 |
| BOND= 3.5950312 CDIH= 43.3612263 HBDA= 1.1585058 |
| IMPR= 167.1427837 VDW= 727.8762640 eefxpot= 0.0000000 |
| hbond= 3.3413053 noe= 596.3739989 tDB= 5.6375097 |
*------------------------------------------------------------------------------*
ponderosax.py(271): protocol.initDynamics(dyn,potList=potList,bathTemp=init_t,
ponderosax.py(272): finalTime=40,numSteps=400,printInterval=200)
ponderosax.py(273): protocol.initNBond()
ponderosax.py(274): dyn.setETolerance( init_t/100 )
ponderosax.py(275): dyn.run()
*--- Dynamics ---- step= 0 ---- time= 0 ---- delta_t= 0.001 --*
| E(kin)+E(poten)= 89504.609 E(kin)= 2434.095 temperature= 3545.274 |
| E(poten)= 87070.5147753 grad= 122.9081519 ANGL= 33.5382659 |
| BOND= 3.5950312 CDIH= 43.3612263 HBDA= 1.1585058 |
| IMPR= 167.1427837 VDW= 86216.3661486 eefxpot= 0.0000000 |
| hbond= 3.3413053 noe= 596.3739989 tDB= 5.6375097 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step= 200 ---- time= 0.86028 ---- delta_t= 0.0086804 --*
| E(kin)+E(poten)= 10741.880 E(kin)= 2480.864 temperature= 3613.394 |
| E(poten)= 8261.0161136 grad= 38.4534003 ANGL= 30.1942032 |
| BOND= 5.2964064 CDIH= 348.4623836 HBDA= 0.0876722 |
| IMPR= 847.5996116 VDW= 5898.2706224 eefxpot= 0.0000000 |
| hbond= 65.6475897 noe= 1060.0738933 tDB= 5.3837312 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step= 400 ---- time= 3.0198 ---- delta_t= 0.011047 --*
| E(kin)+E(poten)= 10048.187 E(kin)= 2346.776 temperature= 3418.094 |
| E(poten)= 7701.4103710 grad= 36.7979114 ANGL= 38.5863001 |
| BOND= 9.7600476 CDIH= 280.2163453 HBDA= 0.0516450 |
| IMPR= 596.5801561 VDW= 5335.7062168 eefxpot= 0.0000000 |
| hbond= 21.4868405 noe= 1413.7305661 tDB= 5.2922535 |
*------------------------------------------------------------------------------*
ponderosax.py(278): InitialParams( rampedParams )
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
ponderosax.py(281): protocol.initDynamics(dyn,potList=potList,bathTemp=init_t,initVelocities=1,
ponderosax.py(282): finalTime=30,numSteps=30000,printInterval=2000)
ponderosax.py(283): dyn.setETolerance( init_t/100 )
ponderosax.py(284): dyn.run()
*--- Dynamics ---- step= 0 ---- time= 0 ---- delta_t= 0.001 --*
| E(kin)+E(poten)= 4295.631 E(kin)= 2216.645 temperature= 3228.558 |
| E(poten)= 2078.9861364 grad= 16.6858447 ANGL= 38.5863001 |
| BOND= 9.7600476 CDIH= 280.2163453 HBDA= 0.0516450 |
| IMPR= 596.5801561 VDW= 0.0000000 eefxpot= -286.7180178 |
| hbond= 21.4868405 noe= 1413.7305661 tDB= 5.2922535 |
*------------------------------------------------------------------------------*
InternalDynamics::step: large timestep detected. Halving.
*--- Dynamics ---- step= 2000 ---- time= 18.608 ---- delta_t= 0.010839 --*
| E(kin)+E(poten)= 3334.325 E(kin)= 2434.429 temperature= 3545.760 |
| E(poten)= 899.8963118 grad= 10.2058808 ANGL= 52.6621702 |
| BOND= 5.5882488 CDIH= 70.2514612 HBDA= 0.0038886 |
| IMPR= 225.1033645 VDW= 0.0000000 eefxpot= -85.3884342 |
| hbond= 1.0243889 noe= 625.2856433 tDB= 5.3655805 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step= 3186 ---- time= 30.007 ---- delta_t= 0.0082467 --*
| E(kin)+E(poten)= 3548.910 E(kin)= 2425.204 temperature= 3532.325 |
| E(poten)= 1123.7062720 grad= 11.8752649 ANGL= 53.4210985 |
| BOND= 7.7168228 CDIH= 145.4090370 HBDA= 0.6331987 |
| IMPR= 312.1173406 VDW= 0.0000000 eefxpot= -82.8771384 |
| hbond= 3.6676033 noe= 678.1774900 tDB= 5.4408195 |
*------------------------------------------------------------------------------*
ponderosax.py(287): InitialParams( rampedParams )
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
ponderosax.py(290): protocol.initDynamics(dyn,potList=potList,
ponderosax.py(291): finalTime=0.4,numSteps=200,printInterval=200)
ponderosax.py(294): cool.run()
AnnealLoop: current temperature: 3500.00
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step= 0 ---- time= 0 ---- delta_t= 0.001 --*
| E(kin)+E(poten)= 3548.910 E(kin)= 2425.204 temperature= 3532.325 |
| E(poten)= 1123.7062720 grad= 11.8752649 ANGL= 53.4210985 |
| BOND= 7.7168228 CDIH= 145.4090370 HBDA= 0.6331987 |
| IMPR= 312.1173406 VDW= 0.0000000 eefxpot= -82.8771384 |
| hbond= 3.6676033 noe= 678.1774900 tDB= 5.4408195 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step= 113 ---- time= 0.40134 ---- delta_t= 0.0048638 --*
| E(kin)+E(poten)= 3405.864 E(kin)= 2412.640 temperature= 3514.026 |
| E(poten)= 993.2239848 grad= 9.9397578 ANGL= 59.8874075 |
| BOND= 10.4700846 CDIH= 34.9750661 HBDA= 0.0669350 |
| IMPR= 298.4437049 VDW= 0.0000000 eefxpot= -177.9030614 |
| hbond= 1.9519158 noe= 759.9945853 tDB= 5.3373471 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 3487.50
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step= 0 ---- time= 0 ---- delta_t= 0.0048638 --*
| E(kin)+E(poten)= 3414.638 E(kin)= 2412.640 temperature= 3514.026 |
| E(poten)= 1001.9981116 grad= 9.9772449 ANGL= 60.0851257 |
| BOND= 10.4700846 CDIH= 34.9750661 HBDA= 0.0669350 |
| IMPR= 300.9258612 VDW= 0.0000000 eefxpot= -179.3826812 |
| hbond= 1.9519158 noe= 767.4341723 tDB= 5.4716321 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step= 93 ---- time= 0.40154 ---- delta_t= 0.0046851 --*
| E(kin)+E(poten)= 3448.990 E(kin)= 2391.309 temperature= 3482.956 |
| E(poten)= 1057.6815379 grad= 10.6252124 ANGL= 70.2165589 |
| BOND= 15.0340673 CDIH= 54.9140330 HBDA= 0.9692119 |
| IMPR= 269.5332237 VDW= 0.0000000 eefxpot= -141.2702897 |
| hbond= 1.3865338 noe= 781.3620480 tDB= 5.5361511 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 3475.00
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step= 0 ---- time= 0 ---- delta_t= 0.0046851 --*
| E(kin)+E(poten)= 3458.077 E(kin)= 2391.309 temperature= 3482.956 |
| E(poten)= 1066.7678744 grad= 10.6611009 ANGL= 70.4483684 |
| BOND= 15.0340673 CDIH= 54.9140330 HBDA= 0.9692119 |
| IMPR= 271.7748854 VDW= 0.0000000 eefxpot= -142.4452106 |
| hbond= 1.3865338 noe= 789.0105500 tDB= 5.6754352 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step= 83 ---- time= 0.40275 ---- delta_t= 0.0058479 --*
| E(kin)+E(poten)= 3424.473 E(kin)= 2371.409 temperature= 3453.972 |
| E(poten)= 1053.0639754 grad= 10.9783069 ANGL= 74.6814297 |
| BOND= 9.4183427 CDIH= 77.5006798 HBDA= 0.9539234 |
| IMPR= 277.7786150 VDW= 0.0000000 eefxpot= -170.9820008 |
| hbond= 1.5855766 noe= 776.5095139 tDB= 5.6178951 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 3462.50
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step= 0 ---- time= 0 ---- delta_t= 0.0058479 --*
| E(kin)+E(poten)= 3433.350 E(kin)= 2371.409 temperature= 3453.972 |
| E(poten)= 1061.9412974 grad= 11.0128217 ANGL= 74.9279841 |
| BOND= 9.4183427 CDIH= 77.5006798 HBDA= 0.9539234 |
| IMPR= 280.0889219 VDW= 0.0000000 eefxpot= -172.4040717 |
| hbond= 1.5855766 noe= 784.1107017 tDB= 5.7592390 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step= 86 ---- time= 0.40172 ---- delta_t= 0.005112 --*
| E(kin)+E(poten)= 3414.946 E(kin)= 2360.283 temperature= 3437.766 |
| E(poten)= 1054.6635371 grad= 11.6500931 ANGL= 93.1481508 |
| BOND= 2.3401052 CDIH= 65.2431052 HBDA= 4.8466166 |
| IMPR= 266.0774439 VDW= 0.0000000 eefxpot= -155.0294404 |
| hbond= 4.9882514 noe= 767.2086442 tDB= 5.8406602 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 3450.00
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step= 0 ---- time= 0 ---- delta_t= 0.005112 --*
| E(kin)+E(poten)= 3423.834 E(kin)= 2360.283 temperature= 3437.766 |
| E(poten)= 1063.5516626 grad= 11.6903888 ANGL= 93.4556741 |
| BOND= 2.3401052 CDIH= 65.2431052 HBDA= 4.8466166 |
| IMPR= 268.2906053 VDW= 0.0000000 eefxpot= -156.3189340 |
| hbond= 4.9882514 noe= 774.7186314 tDB= 5.9876074 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step= 82 ---- time= 0.40488 ---- delta_t= 0.0062817 --*
| E(kin)+E(poten)= 3355.748 E(kin)= 2393.285 temperature= 3485.834 |
| E(poten)= 962.4633080 grad= 10.2456507 ANGL= 37.9198500 |
| BOND= 15.8304942 CDIH= 88.1267166 HBDA= 0.0001776 |
| IMPR= 217.8433417 VDW= 0.0000000 eefxpot= -126.0027548 |
| hbond= 0.7656180 noe= 722.0308742 tDB= 5.9489904 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 3437.50
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step= 0 ---- time= 0 ---- delta_t= 0.0062817 --*
| E(kin)+E(poten)= 3363.854 E(kin)= 2393.285 temperature= 3485.834 |
| E(poten)= 970.5696376 grad= 10.2704435 ANGL= 38.0450399 |
| BOND= 15.8304942 CDIH= 88.1267166 HBDA= 0.0001776 |
| IMPR= 219.6551097 VDW= 0.0000000 eefxpot= -127.0506994 |
| hbond= 0.7656180 noe= 729.0985177 tDB= 6.0986632 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step= 70 ---- time= 0.40242 ---- delta_t= 0.0046669 --*
| E(kin)+E(poten)= 3372.830 E(kin)= 2377.727 temperature= 3463.174 |
| E(poten)= 995.1027869 grad= 9.4885328 ANGL= 36.2694259 |
| BOND= 4.4613586 CDIH= 87.8259553 HBDA= 9.2276847 |
| IMPR= 248.4208347 VDW= 0.0000000 eefxpot= -105.5380804 |
| hbond= 2.2226952 noe= 706.1540494 tDB= 6.0588634 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 3425.00
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step= 0 ---- time= 0 ---- delta_t= 0.0046669 --*
| E(kin)+E(poten)= 3381.203 E(kin)= 2377.727 temperature= 3463.174 |
| E(poten)= 1003.4758589 grad= 9.5197867 ANGL= 36.3891745 |
| BOND= 4.4613586 CDIH= 87.8259553 HBDA= 9.2276847 |
| IMPR= 250.4870300 VDW= 0.0000000 eefxpot= -106.4158743 |
| hbond= 2.2226952 noe= 713.0665352 tDB= 6.2112998 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step= 80 ---- time= 0.40063 ---- delta_t= 0.0049407 --*
| E(kin)+E(poten)= 3316.115 E(kin)= 2347.468 temperature= 3419.101 |
| E(poten)= 968.6468549 grad= 10.8376257 ANGL= 73.5938708 |
| BOND= 9.6349177 CDIH= 76.0721123 HBDA= 3.5189933 |
| IMPR= 220.8959279 VDW= 0.0000000 eefxpot= -99.0114315 |
| hbond= 6.0075859 noe= 671.6055836 tDB= 6.3292949 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 3412.50
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step= 0 ---- time= 0 ---- delta_t= 0.0049407 --*
| E(kin)+E(poten)= 3324.105 E(kin)= 2347.468 temperature= 3419.101 |
| E(poten)= 976.6369012 grad= 10.8698955 ANGL= 73.8368272 |
| BOND= 9.6349177 CDIH= 76.0721123 HBDA= 3.5189933 |
| IMPR= 222.7329580 VDW= 0.0000000 eefxpot= -99.8348373 |
| hbond= 6.0075859 noe= 678.1798102 tDB= 6.4885339 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step= 82 ---- time= 0.40347 ---- delta_t= 0.005519 --*
| E(kin)+E(poten)= 3186.413 E(kin)= 2353.581 temperature= 3428.006 |
| E(poten)= 832.8315035 grad= 10.8253454 ANGL= 46.3340243 |
| BOND= 13.8918512 CDIH= 112.9733083 HBDA= 0.2978633 |
| IMPR= 199.9794166 VDW= 0.0000000 eefxpot= -160.0079557 |
| hbond= 1.8646890 noe= 611.0293333 tDB= 6.4689732 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 3400.00
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step= 0 ---- time= 0 ---- delta_t= 0.005519 --*
| E(kin)+E(poten)= 3193.042 E(kin)= 2353.581 temperature= 3428.006 |
| E(poten)= 839.4608991 grad= 10.8454959 ANGL= 46.4869935 |
| BOND= 13.8918512 CDIH= 112.9733083 HBDA= 0.2978633 |
| IMPR= 201.6427476 VDW= 0.0000000 eefxpot= -161.3388237 |
| hbond= 1.8646890 noe= 617.0105394 tDB= 6.6317305 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step= 74 ---- time= 0.40076 ---- delta_t= 0.0063869 --*
| E(kin)+E(poten)= 3201.237 E(kin)= 2367.161 temperature= 3447.785 |
| E(poten)= 834.0756447 grad= 9.5392264 ANGL= 34.7696649 |
| BOND= 10.4517272 CDIH= 68.2317296 HBDA= 2.0623736 |
| IMPR= 259.9126726 VDW= 0.0000000 eefxpot= -91.8867660 |
| hbond= 7.7155465 noe= 536.1673138 tDB= 6.6513824 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 3387.50
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step= 0 ---- time= 0 ---- delta_t= 0.0063869 --*
| E(kin)+E(poten)= 3208.165 E(kin)= 2367.161 temperature= 3447.785 |
| E(poten)= 841.0036502 grad= 9.5712048 ANGL= 34.8844583 |
| BOND= 10.4517272 CDIH= 68.2317296 HBDA= 2.0623736 |
| IMPR= 262.0744236 VDW= 0.0000000 eefxpot= -92.6510084 |
| hbond= 7.7155465 noe= 541.4156750 tDB= 6.8187249 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step= 73 ---- time= 0.40427 ---- delta_t= 0.0041176 --*
| E(kin)+E(poten)= 3106.954 E(kin)= 2312.778 temperature= 3368.576 |
| E(poten)= 794.1755589 grad= 11.6621617 ANGL= 67.9763712 |
| BOND= 14.1624983 CDIH= 76.7246075 HBDA= 0.5382531 |
| IMPR= 229.9764306 VDW= 0.0000000 eefxpot= -95.2461414 |
| hbond= 7.8746468 noe= 485.3657246 tDB= 6.8031682 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 3375.00
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step= 0 ---- time= 0 ---- delta_t= 0.0041176 --*
| E(kin)+E(poten)= 3113.221 E(kin)= 2312.778 temperature= 3368.576 |
| E(poten)= 800.4429945 grad= 11.6964084 ANGL= 68.2007850 |
| BOND= 14.1624983 CDIH= 76.7246075 HBDA= 0.5382531 |
| IMPR= 231.8892134 VDW= 0.0000000 eefxpot= -96.0383321 |
| hbond= 7.8746468 noe= 490.1169913 tDB= 6.9743312 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step= 82 ---- time= 0.40614 ---- delta_t= 0.0060163 --*
| E(kin)+E(poten)= 3151.812 E(kin)= 2317.998 temperature= 3376.179 |
| E(poten)= 833.8133978 grad= 11.1877774 ANGL= 59.6635728 |
| BOND= 6.9422486 CDIH= 105.0108020 HBDA= 4.9242048 |
| IMPR= 238.3932406 VDW= 0.0000000 eefxpot= -65.0408337 |
| hbond= 1.9534672 noe= 475.0132667 tDB= 6.9534287 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 3362.50
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step= 0 ---- time= 0 ---- delta_t= 0.0060163 --*
| E(kin)+E(poten)= 3158.275 E(kin)= 2317.998 temperature= 3376.179 |
| E(poten)= 840.2767334 grad= 11.2191594 ANGL= 59.8605590 |
| BOND= 6.9422486 CDIH= 105.0108020 HBDA= 4.9242048 |
| IMPR= 240.3759120 VDW= 0.0000000 eefxpot= -65.5817660 |
| hbond= 1.9534672 noe= 479.6629317 tDB= 7.1283742 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step= 71 ---- time= 0.40362 ---- delta_t= 0.0051342 --*
| E(kin)+E(poten)= 3164.811 E(kin)= 2316.911 temperature= 3374.595 |
| E(poten)= 847.9004023 grad= 12.2103593 ANGL= 55.2340970 |
| BOND= 21.5088405 CDIH= 86.8298374 HBDA= 2.7322645 |
| IMPR= 241.4000112 VDW= 0.0000000 eefxpot= -43.3947407 |
| hbond= 1.0199764 noe= 475.3546413 tDB= 7.2154748 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 3350.00
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step= 0 ---- time= 0 ---- delta_t= 0.0051342 --*
| E(kin)+E(poten)= 3171.475 E(kin)= 2316.911 temperature= 3374.595 |
| E(poten)= 854.5642014 grad= 12.2450078 ANGL= 55.4164445 |
| BOND= 21.5088405 CDIH= 86.8298374 HBDA= 2.7322645 |
| IMPR= 243.4076579 VDW= 0.0000000 eefxpot= -43.7556409 |
| hbond= 1.0199764 noe= 480.0078110 tDB= 7.3970101 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step= 73 ---- time= 0.40248 ---- delta_t= 0.0053368 --*
| E(kin)+E(poten)= 3062.895 E(kin)= 2327.272 temperature= 3389.686 |
| E(poten)= 735.6226209 grad= 10.1415000 ANGL= 45.0905619 |
| BOND= 9.3342575 CDIH= 59.6455777 HBDA= 4.5030450 |
| IMPR= 220.8612544 VDW= 0.0000000 eefxpot= -84.8143573 |
| hbond= 0.4804221 noe= 473.1926800 tDB= 7.3291795 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 3337.50
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step= 0 ---- time= 0 ---- delta_t= 0.0053368 --*
| E(kin)+E(poten)= 3068.991 E(kin)= 2327.272 temperature= 3389.686 |
| E(poten)= 741.7194254 grad= 10.1745569 ANGL= 45.2394198 |
| BOND= 9.3342575 CDIH= 59.6455777 HBDA= 4.5030450 |
| IMPR= 222.6983337 VDW= 0.0000000 eefxpot= -85.5198260 |
| hbond= 0.4804221 noe= 477.8246196 tDB= 7.5135758 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step= 78 ---- time= 0.4051 ---- delta_t= 0.0056491 --*
| E(kin)+E(poten)= 3060.083 E(kin)= 2282.385 temperature= 3324.308 |
| E(poten)= 777.6981457 grad= 10.8235086 ANGL= 59.5110245 |
| BOND= 14.5821871 CDIH= 69.3165720 HBDA= 1.1995685 |
| IMPR= 260.7823047 VDW= 0.0000000 eefxpot= -144.0110725 |
| hbond= 2.2565531 noe= 506.5675156 tDB= 7.4934927 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 3325.00
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step= 0 ---- time= 0 ---- delta_t= 0.0056491 --*
| E(kin)+E(poten)= 3066.398 E(kin)= 2282.385 temperature= 3324.308 |
| E(poten)= 784.0130536 grad= 10.8580409 ANGL= 59.7074980 |
| BOND= 14.5821871 CDIH= 69.3165720 HBDA= 1.1995685 |
| IMPR= 262.9511078 VDW= 0.0000000 eefxpot= -145.2087445 |
| hbond= 2.2565531 noe= 511.5262852 tDB= 7.6820263 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step= 72 ---- time= 0.40047 ---- delta_t= 0.0054693 --*
| E(kin)+E(poten)= 3062.796 E(kin)= 2272.252 temperature= 3309.549 |
| E(poten)= 790.5439823 grad= 10.8130390 ANGL= 58.1083421 |
| BOND= 5.1922300 CDIH= 87.0600963 HBDA= 1.3884496 |
| IMPR= 256.0346910 VDW= 0.0000000 eefxpot= -157.4505479 |
| hbond= 2.5855036 noe= 529.9566080 tDB= 7.6686095 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 3312.50
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step= 0 ---- time= 0 ---- delta_t= 0.0054693 --*
| E(kin)+E(poten)= 3069.188 E(kin)= 2272.252 temperature= 3309.549 |
| E(poten)= 796.9363338 grad= 10.8486303 ANGL= 58.3001916 |
| BOND= 5.1922300 CDIH= 87.0600963 HBDA= 1.3884496 |
| IMPR= 258.1642322 VDW= 0.0000000 eefxpot= -158.7601260 |
| hbond= 2.5855036 noe= 535.1442122 tDB= 7.8615443 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step= 82 ---- time= 0.40179 ---- delta_t= 0.0063424 --*
| E(kin)+E(poten)= 3013.016 E(kin)= 2296.253 temperature= 3344.506 |
| E(poten)= 716.7637157 grad= 10.1188699 ANGL= 37.9031588 |
| BOND= 2.4893818 CDIH= 86.2188313 HBDA= 0.3631801 |
| IMPR= 249.0856883 VDW= 0.0000000 eefxpot= -173.7425867 |
| hbond= 10.5727625 noe= 496.0545558 tDB= 7.8187437 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 3300.00
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step= 0 ---- time= 0 ---- delta_t= 0.0063424 --*
| E(kin)+E(poten)= 3018.821 E(kin)= 2296.253 temperature= 3344.506 |
| E(poten)= 722.5680016 grad= 10.1471886 ANGL= 38.0282932 |
| BOND= 2.4893818 CDIH= 86.2188313 HBDA= 0.3631801 |
| IMPR= 251.1572813 VDW= 0.0000000 eefxpot= -175.1875670 |
| hbond= 10.5727625 noe= 500.9103790 tDB= 8.0154593 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step= 64 ---- time= 0.40045 ---- delta_t= 0.0063013 --*
| E(kin)+E(poten)= 3011.049 E(kin)= 2245.949 temperature= 3271.238 |
| E(poten)= 765.0999242 grad= 11.2075693 ANGL= 66.3796437 |
| BOND= 7.3707188 CDIH= 76.5537332 HBDA= 0.4193851 |
| IMPR= 292.2114915 VDW= 0.0000000 eefxpot= -166.3536628 |
| hbond= 8.6008385 noe= 471.7398915 tDB= 8.1778847 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 3287.50
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step= 0 ---- time= 0 ---- delta_t= 0.0063013 --*
| E(kin)+E(poten)= 3017.138 E(kin)= 2245.949 temperature= 3271.238 |
| E(poten)= 771.1892807 grad= 11.2426615 ANGL= 66.5987942 |
| BOND= 7.3707188 CDIH= 76.5537332 HBDA= 0.4193851 |
| IMPR= 294.6419269 VDW= 0.0000000 eefxpot= -167.7372903 |
| hbond= 8.6008385 noe= 476.3575404 tDB= 8.3836339 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step= 72 ---- time= 0.4049 ---- delta_t= 0.0061972 --*
| E(kin)+E(poten)= 3111.391 E(kin)= 2253.024 temperature= 3281.543 |
| E(poten)= 858.3674968 grad= 12.7720681 ANGL= 61.6145648 |
| BOND= 12.3682467 CDIH= 137.5241115 HBDA= 0.7290181 |
| IMPR= 281.0534770 VDW= 0.0000000 eefxpot= -88.6677535 |
| hbond= 1.7177030 noe= 443.6634001 tDB= 8.3647290 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 3275.00
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step= 0 ---- time= 0 ---- delta_t= 0.0061972 --*
| E(kin)+E(poten)= 3117.748 E(kin)= 2253.024 temperature= 3281.543 |
| E(poten)= 864.7243686 grad= 12.8084111 ANGL= 61.8179840 |
| BOND= 12.3682467 CDIH= 137.5241115 HBDA= 0.7290181 |
| IMPR= 283.3908673 VDW= 0.0000000 eefxpot= -89.4051617 |
| hbond= 1.7177030 noe= 448.0064179 tDB= 8.5751818 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step= 68 ---- time= 0.40592 ---- delta_t= 0.0062337 --*
| E(kin)+E(poten)= 3144.066 E(kin)= 2195.232 temperature= 3197.369 |
| E(poten)= 948.8332098 grad= 13.4256633 ANGL= 81.8144262 |
| BOND= 13.0907707 CDIH= 133.4987108 HBDA= 6.5370052 |
| IMPR= 325.1376855 VDW= 0.0000000 eefxpot= -35.4143698 |
| hbond= 7.4845814 noe= 408.1292876 tDB= 8.5551122 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 3262.50
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step= 0 ---- time= 0 ---- delta_t= 0.0062337 --*
| E(kin)+E(poten)= 3150.956 E(kin)= 2195.232 temperature= 3197.369 |
| E(poten)= 955.7235384 grad= 13.4627036 ANGL= 82.0845328 |
| BOND= 13.0907707 CDIH= 133.4987108 HBDA= 6.5370052 |
| IMPR= 327.8420893 VDW= 0.0000000 eefxpot= -35.7089366 |
| hbond= 7.4845814 noe= 412.1244339 tDB= 8.7703509 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step= 66 ---- time= 0.40451 ---- delta_t= 0.0075669 --*
| E(kin)+E(poten)= 3128.461 E(kin)= 2213.942 temperature= 3224.620 |
| E(poten)= 914.5189308 grad= 12.8780728 ANGL= 72.7087742 |
| BOND= 0.9144512 CDIH= 111.1634069 HBDA= 9.3978155 |
| IMPR= 355.7743066 VDW= 0.0000000 eefxpot= -57.8136931 |
| hbond= 11.9117395 noe= 401.7377742 tDB= 8.7243559 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 3250.00
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step= 0 ---- time= 0 ---- delta_t= 0.0075669 --*
| E(kin)+E(poten)= 3135.331 E(kin)= 2213.942 temperature= 3224.620 |
| E(poten)= 921.3890077 grad= 12.9228274 ANGL= 72.9488143 |
| BOND= 0.9144512 CDIH= 111.1634069 HBDA= 9.3978155 |
| IMPR= 358.7331398 VDW= 0.0000000 eefxpot= -58.2945065 |
| hbond= 11.9117395 noe= 405.6702918 tDB= 8.9438553 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step= 59 ---- time= 0.40128 ---- delta_t= 0.0065855 --*
| E(kin)+E(poten)= 3087.264 E(kin)= 2222.097 temperature= 3236.499 |
| E(poten)= 865.1667077 grad= 12.1451424 ANGL= 45.1570685 |
| BOND= 2.9967473 CDIH= 130.3870440 HBDA= 1.8173215 |
| IMPR= 362.6624325 VDW= 0.0000000 eefxpot= -91.2654749 |
| hbond= 0.2382362 noe= 404.1799527 tDB= 8.9933799 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 3237.50
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step= 0 ---- time= 0 ---- delta_t= 0.0065855 --*
| E(kin)+E(poten)= 3093.853 E(kin)= 2222.097 temperature= 3236.499 |
| E(poten)= 871.7557274 grad= 12.1858147 ANGL= 45.3061559 |
| BOND= 2.9967473 CDIH= 130.3870440 HBDA= 1.8173215 |
| IMPR= 365.6788730 VDW= 0.0000000 eefxpot= -92.0245744 |
| hbond= 0.2382362 noe= 408.1362758 tDB= 9.2196482 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step= 66 ---- time= 0.40516 ---- delta_t= 0.0061759 --*
| E(kin)+E(poten)= 3251.509 E(kin)= 2226.683 temperature= 3243.177 |
| E(poten)= 1024.8263812 grad= 13.7895129 ANGL= 42.0856921 |
| BOND= 8.7693847 CDIH= 187.8490241 HBDA= 9.1710969 |
| IMPR= 369.7321930 VDW= 0.0000000 eefxpot= -54.1592609 |
| hbond= 9.0433939 noe= 443.0903804 tDB= 9.2444770 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 3225.00
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step= 0 ---- time= 0 ---- delta_t= 0.0061759 --*
| E(kin)+E(poten)= 3258.843 E(kin)= 2226.683 temperature= 3243.177 |
| E(poten)= 1032.1599154 grad= 13.8315739 ANGL= 42.2246337 |
| BOND= 8.7693847 CDIH= 187.8490241 HBDA= 9.1710969 |
| IMPR= 372.8072358 VDW= 0.0000000 eefxpot= -54.6097005 |
| hbond= 9.0433939 noe= 447.4277867 tDB= 9.4770601 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step= 60 ---- time= 0.40309 ---- delta_t= 0.0082099 --*
| E(kin)+E(poten)= 3253.206 E(kin)= 2211.616 temperature= 3221.233 |
| E(poten)= 1041.5893927 grad= 13.3663572 ANGL= 54.5074550 |
| BOND= 7.6670250 CDIH= 122.9553116 HBDA= 0.3957177 |
| IMPR= 448.5218682 VDW= 0.0000000 eefxpot= -103.4160228 |
| hbond= 26.4915543 noe= 475.0475005 tDB= 9.4189832 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 3212.50
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step= 0 ---- time= 0 ---- delta_t= 0.0082099 --*
| E(kin)+E(poten)= 3261.143 E(kin)= 2211.616 temperature= 3221.233 |
| E(poten)= 1049.5264729 grad= 13.4096810 ANGL= 54.6874092 |
| BOND= 7.6670250 CDIH= 122.9553116 HBDA= 0.3957177 |
| IMPR= 452.2520837 VDW= 0.0000000 eefxpot= -104.2761013 |
| hbond= 26.4915543 noe= 479.6975141 tDB= 9.6559589 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step= 60 ---- time= 0.40513 ---- delta_t= 0.0074585 --*
| E(kin)+E(poten)= 3197.508 E(kin)= 2197.970 temperature= 3201.358 |
| E(poten)= 999.5372800 grad= 14.4585534 ANGL= 72.2119854 |
| BOND= 10.4479778 CDIH= 154.9117627 HBDA= 0.0377476 |
| IMPR= 439.4943278 VDW= 0.0000000 eefxpot= -112.9158863 |
| hbond= 6.1466229 noe= 419.5936578 tDB= 9.6090843 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 3200.00
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step= 0 ---- time= 0 ---- delta_t= 0.0074585 --*
| E(kin)+E(poten)= 3204.812 E(kin)= 2197.970 temperature= 3201.358 |
| E(poten)= 1006.8412335 grad= 14.5031743 ANGL= 72.4503925 |
| BOND= 10.4479778 CDIH= 154.9117627 HBDA= 0.0377476 |
| IMPR= 443.1498301 VDW= 0.0000000 eefxpot= -113.8550663 |
| hbond= 6.1466229 noe= 423.7011233 tDB= 9.8508429 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step= 61 ---- time= 0.40414 ---- delta_t= 0.0081022 --*
| E(kin)+E(poten)= 3157.723 E(kin)= 2209.926 temperature= 3218.771 |
| E(poten)= 947.7971109 grad= 13.2639422 ANGL= 69.4885097 |
| BOND= 9.3710655 CDIH= 107.6943837 HBDA= 11.7792295 |
| IMPR= 389.2396353 VDW= 0.0000000 eefxpot= -65.0569925 |
| hbond= 3.7104798 noe= 411.6376281 tDB= 9.9331718 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 3187.50
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step= 0 ---- time= 0 ---- delta_t= 0.0081022 --*
| E(kin)+E(poten)= 3164.928 E(kin)= 2209.926 temperature= 3218.771 |
| E(poten)= 955.0019237 grad= 13.3092680 ANGL= 69.7179087 |
| BOND= 9.3710655 CDIH= 107.6943837 HBDA= 11.7792295 |
| IMPR= 392.4769201 VDW= 0.0000000 eefxpot= -65.5980680 |
| hbond= 3.7104798 noe= 415.6669200 tDB= 10.1830843 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step= 52 ---- time= 0.40488 ---- delta_t= 0.0095801 --*
| E(kin)+E(poten)= 3124.757 E(kin)= 2214.167 temperature= 3224.948 |
| E(poten)= 910.5895526 grad= 13.7556889 ANGL= 48.5143440 |
| BOND= 22.6022528 CDIH= 123.1355326 HBDA= 0.3676334 |
| IMPR= 398.6577007 VDW= 0.0000000 eefxpot= -100.2315580 |
| hbond= 2.6816967 noe= 404.7675615 tDB= 10.0943890 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 3175.00
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step= 0 ---- time= 0 ---- delta_t= 0.0095801 --*
| E(kin)+E(poten)= 3131.615 E(kin)= 2214.167 temperature= 3224.948 |
| E(poten)= 917.4480186 grad= 13.8000903 ANGL= 48.6745111 |
| BOND= 22.6022528 CDIH= 123.1355326 HBDA= 0.3676334 |
| IMPR= 401.9735148 VDW= 0.0000000 eefxpot= -101.0652286 |
| hbond= 2.6816967 noe= 408.7297493 tDB= 10.3483565 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step= 57 ---- time= 0.40335 ---- delta_t= 0.0075123 --*
| E(kin)+E(poten)= 2989.975 E(kin)= 2201.190 temperature= 3206.047 |
| E(poten)= 788.7847913 grad= 13.3307812 ANGL= 55.3123224 |
| BOND= 4.0672961 CDIH= 152.3775476 HBDA= 3.4510204 |
| IMPR= 290.9317493 VDW= 0.0000000 eefxpot= -115.5993618 |
| hbond= 1.2485853 noe= 386.5844203 tDB= 10.4112116 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 3162.50
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step= 0 ---- time= 0 ---- delta_t= 0.0075123 --*
| E(kin)+E(poten)= 2995.662 E(kin)= 2201.190 temperature= 3206.047 |
| E(poten)= 794.4717848 grad= 13.3682819 ANGL= 55.4949410 |
| BOND= 4.0672961 CDIH= 152.3775476 HBDA= 3.4510204 |
| IMPR= 293.3513015 VDW= 0.0000000 eefxpot= -116.5607511 |
| hbond= 1.2485853 noe= 390.3686942 tDB= 10.6731497 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step= 62 ---- time= 0.40359 ---- delta_t= 0.0076163 --*
| E(kin)+E(poten)= 2969.855 E(kin)= 2171.871 temperature= 3163.343 |
| E(poten)= 797.9841770 grad= 12.9756194 ANGL= 65.7703226 |
| BOND= 3.5434610 CDIH= 128.0783780 HBDA= 5.7227124 |
| IMPR= 339.1614547 VDW= 0.0000000 eefxpot= -107.9548357 |
| hbond= 2.1926970 noe= 350.8529552 tDB= 10.6170317 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 3150.00
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step= 0 ---- time= 0 ---- delta_t= 0.0076163 --*
| E(kin)+E(poten)= 2975.697 E(kin)= 2171.871 temperature= 3163.343 |
| E(poten)= 803.8258818 grad= 13.0182330 ANGL= 65.9874616 |
| BOND= 3.5434610 CDIH= 128.0783780 HBDA= 5.7227124 |
| IMPR= 341.9824418 VDW= 0.0000000 eefxpot= -108.8527537 |
| hbond= 2.1926970 noe= 354.2873341 tDB= 10.8841495 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step= 55 ---- time= 0.40894 ---- delta_t= 0.0086861 --*
| E(kin)+E(poten)= 2969.200 E(kin)= 2191.004 temperature= 3191.211 |
| E(poten)= 778.1958641 grad= 11.8522768 ANGL= 49.0655229 |
| BOND= 14.6231670 CDIH= 93.6826212 HBDA= 2.1403664 |
| IMPR= 350.4860269 VDW= 0.0000000 eefxpot= -105.1359172 |
| hbond= 6.1292887 noe= 356.2521611 tDB= 10.9526270 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 3137.50
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step= 0 ---- time= 0 ---- delta_t= 0.0086861 --*
| E(kin)+E(poten)= 2975.165 E(kin)= 2191.004 temperature= 3191.211 |
| E(poten)= 784.1613393 grad= 11.8928711 ANGL= 49.2275042 |
| BOND= 14.6231670 CDIH= 93.6826212 HBDA= 2.1403664 |
| IMPR= 353.4010622 VDW= 0.0000000 eefxpot= -106.0103456 |
| hbond= 6.1292887 noe= 359.7394876 tDB= 11.2281875 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step= 63 ---- time= 0.40354 ---- delta_t= 0.0062013 --*
| E(kin)+E(poten)= 3125.536 E(kin)= 2166.980 temperature= 3156.220 |
| E(poten)= 958.5556254 grad= 14.6001397 ANGL= 39.6307190 |
| BOND= 16.6975976 CDIH= 138.2602815 HBDA= 0.3929705 |
| IMPR= 409.2960677 VDW= 0.0000000 eefxpot= -44.1539993 |
| hbond= 10.9281092 noe= 376.3170610 tDB= 11.1868182 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 3125.00
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step= 0 ---- time= 0 ---- delta_t= 0.0062013 --*
| E(kin)+E(poten)= 3132.668 E(kin)= 2166.980 temperature= 3156.220 |
| E(poten)= 965.6884243 grad= 14.6480356 ANGL= 39.7615636 |
| BOND= 16.6975976 CDIH= 138.2602815 HBDA= 0.3929705 |
| IMPR= 412.7001593 VDW= 0.0000000 eefxpot= -44.5212256 |
| hbond= 10.9281092 noe= 380.0006961 tDB= 11.4682720 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step= 65 ---- time= 0.40329 ---- delta_t= 0.0071129 --*
| E(kin)+E(poten)= 3014.779 E(kin)= 2148.231 temperature= 3128.911 |
| E(poten)= 866.5479964 grad= 12.0857953 ANGL= 47.5246753 |
| BOND= 7.2304672 CDIH= 98.5318966 HBDA= 2.4659623 |
| IMPR= 368.3614371 VDW= 0.0000000 eefxpot= -84.7085986 |
| hbond= 22.8111374 noe= 392.8113671 tDB= 11.5196520 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 3112.50
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step= 0 ---- time= 0 ---- delta_t= 0.0071129 --*
| E(kin)+E(poten)= 3021.430 E(kin)= 2148.231 temperature= 3128.911 |
| E(poten)= 873.1990652 grad= 12.1305702 ANGL= 47.6815721 |
| BOND= 7.2304672 CDIH= 98.5318966 HBDA= 2.4659623 |
| IMPR= 371.4250917 VDW= 0.0000000 eefxpot= -85.4131183 |
| hbond= 22.8111374 noe= 396.6565777 tDB= 11.8094785 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step= 62 ---- time= 0.40294 ---- delta_t= 0.0070747 --*
| E(kin)+E(poten)= 2978.998 E(kin)= 2178.373 temperature= 3172.814 |
| E(poten)= 800.6248171 grad= 12.5767224 ANGL= 57.4899924 |
| BOND= 2.4140647 CDIH= 126.9390628 HBDA= 0.2533748 |
| IMPR= 301.7799990 VDW= 0.0000000 eefxpot= -119.3825579 |
| hbond= 3.7540959 noe= 415.6531329 tDB= 11.7236524 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 3100.00
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step= 0 ---- time= 0 ---- delta_t= 0.0070747 --*
| E(kin)+E(poten)= 2985.069 E(kin)= 2178.373 temperature= 3172.814 |
| E(poten)= 806.6953118 grad= 12.6153070 ANGL= 57.6797867 |
| BOND= 2.4140647 CDIH= 126.9390628 HBDA= 0.2533748 |
| IMPR= 304.2899709 VDW= 0.0000000 eefxpot= -120.3754894 |
| hbond= 3.7540959 noe= 419.7218336 tDB= 12.0186117 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step= 64 ---- time= 0.40258 ---- delta_t= 0.0070155 --*
| E(kin)+E(poten)= 2961.372 E(kin)= 2100.778 temperature= 3059.796 |
| E(poten)= 860.5942322 grad= 13.4831428 ANGL= 84.3740474 |
| BOND= 5.9353426 CDIH= 143.3097411 HBDA= 1.4439512 |
| IMPR= 273.8810466 VDW= 0.0000000 eefxpot= -95.7322889 |
| hbond= 4.7522232 noe= 430.5680516 tDB= 12.0621173 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 3087.50
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step= 0 ---- time= 0 ---- delta_t= 0.0070155 --*
| E(kin)+E(poten)= 2967.650 E(kin)= 2100.778 temperature= 3059.796 |
| E(poten)= 866.8725807 grad= 13.5199893 ANGL= 84.6526089 |
| BOND= 5.9353426 CDIH= 143.3097411 HBDA= 1.4439512 |
| IMPR= 276.1588870 VDW= 0.0000000 eefxpot= -96.5284844 |
| hbond= 4.7522232 noe= 434.7827191 tDB= 12.3655921 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step= 62 ---- time= 0.40186 ---- delta_t= 0.006639 --*
| E(kin)+E(poten)= 3032.721 E(kin)= 2097.965 temperature= 3055.699 |
| E(poten)= 934.7554273 grad= 13.1527842 ANGL= 67.9039971 |
| BOND= 9.1576531 CDIH= 133.8990101 HBDA= 0.6390706 |
| IMPR= 364.4044489 VDW= 0.0000000 eefxpot= -114.2717858 |
| hbond= 7.1219688 noe= 453.5003243 tDB= 12.4007401 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 3075.00
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step= 0 ---- time= 0 ---- delta_t= 0.006639 --*
| E(kin)+E(poten)= 3039.777 E(kin)= 2097.965 temperature= 3055.699 |
| E(poten)= 941.8112490 grad= 13.1972886 ANGL= 68.1281757 |
| BOND= 9.1576531 CDIH= 133.8990101 HBDA= 0.6390706 |
| IMPR= 367.4351177 VDW= 0.0000000 eefxpot= -115.2221582 |
| hbond= 7.1219688 noe= 457.9396762 tDB= 12.7127349 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step= 58 ---- time= 0.40177 ---- delta_t= 0.0075935 --*
| E(kin)+E(poten)= 3075.170 E(kin)= 2094.740 temperature= 3051.002 |
| E(poten)= 980.4297465 grad= 12.9931109 ANGL= 71.5440435 |
| BOND= 5.5150856 CDIH= 89.0474036 HBDA= 0.0482507 |
| IMPR= 414.7972574 VDW= 0.0000000 eefxpot= -111.2042175 |
| hbond= 10.5093155 noe= 487.5717453 tDB= 12.6008624 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 3062.50
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step= 0 ---- time= 0 ---- delta_t= 0.0075935 --*
| E(kin)+E(poten)= 3083.021 E(kin)= 2094.740 temperature= 3051.002 |
| E(poten)= 988.2807908 grad= 13.0456946 ANGL= 71.7802457 |
| BOND= 5.5150856 CDIH= 89.0474036 HBDA= 0.0482507 |
| IMPR= 418.2473727 VDW= 0.0000000 eefxpot= -112.1291690 |
| hbond= 10.5093155 noe= 492.3443949 tDB= 12.9178911 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step= 60 ---- time= 0.40728 ---- delta_t= 0.0076984 --*
| E(kin)+E(poten)= 2987.964 E(kin)= 2104.496 temperature= 3065.211 |
| E(poten)= 883.4676012 grad= 14.8258030 ANGL= 45.7221122 |
| BOND= 23.4798202 CDIH= 169.3921828 HBDA= 4.1060071 |
| IMPR= 303.1566119 VDW= 0.0000000 eefxpot= -165.3121903 |
| hbond= 7.8891467 noe= 482.1246462 tDB= 12.9092646 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 3050.00
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step= 0 ---- time= 0 ---- delta_t= 0.0076984 --*
| E(kin)+E(poten)= 2994.305 E(kin)= 2104.496 temperature= 3065.211 |
| E(poten)= 889.8093295 grad= 14.8597725 ANGL= 45.8730658 |
| BOND= 23.4798202 CDIH= 169.3921828 HBDA= 4.1060071 |
| IMPR= 305.6779902 VDW= 0.0000000 eefxpot= -166.6871054 |
| hbond= 7.8891467 noe= 486.8441689 tDB= 13.2340533 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step= 60 ---- time= 0.4046 ---- delta_t= 0.0071378 --*
| E(kin)+E(poten)= 2909.244 E(kin)= 2101.635 temperature= 3061.044 |
| E(poten)= 807.6089668 grad= 12.0857770 ANGL= 59.3173296 |
| BOND= 3.6445500 CDIH= 109.0149897 HBDA= 4.7688279 |
| IMPR= 264.0771407 VDW= 0.0000000 eefxpot= -172.1045100 |
| hbond= 15.3083091 noe= 510.2816787 tDB= 13.3006511 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 3037.50
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step= 0 ---- time= 0 ---- delta_t= 0.0071378 --*
| E(kin)+E(poten)= 2915.534 E(kin)= 2101.635 temperature= 3061.044 |
| E(poten)= 813.8992243 grad= 12.1220149 ANGL= 59.5131561 |
| BOND= 3.6445500 CDIH= 109.0149897 HBDA= 4.7688279 |
| IMPR= 266.2734064 VDW= 0.0000000 eefxpot= -173.5358616 |
| hbond= 15.3083091 noe= 515.2765593 tDB= 13.6352873 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step= 60 ---- time= 0.40064 ---- delta_t= 0.0061317 --*
| E(kin)+E(poten)= 2932.384 E(kin)= 2085.085 temperature= 3036.939 |
| E(poten)= 847.2994524 grad= 12.6861941 ANGL= 80.7724758 |
| BOND= 1.5995911 CDIH= 95.5509838 HBDA= 0.2829993 |
| IMPR= 292.9215622 VDW= 0.0000000 eefxpot= -134.5026086 |
| hbond= 6.0029192 noe= 491.1616117 tDB= 13.5099180 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 3025.00
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step= 0 ---- time= 0 ---- delta_t= 0.0061317 --*
| E(kin)+E(poten)= 2939.116 E(kin)= 2085.085 temperature= 3036.939 |
| E(poten)= 854.0315257 grad= 12.7307975 ANGL= 81.0391493 |
| BOND= 1.5995911 CDIH= 95.5509838 HBDA= 0.2829993 |
| IMPR= 295.3578930 VDW= 0.0000000 eefxpot= -135.6213137 |
| hbond= 6.0029192 noe= 495.9694868 tDB= 13.8498169 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step= 59 ---- time= 0.40287 ---- delta_t= 0.0067578 --*
| E(kin)+E(poten)= 2975.526 E(kin)= 2028.473 temperature= 2954.484 |
| E(poten)= 947.0529517 grad= 13.3942845 ANGL= 80.7441179 |
| BOND= 2.9037143 CDIH= 110.3469723 HBDA= 0.4962162 |
| IMPR= 364.2287633 VDW= 0.0000000 eefxpot= -117.1727944 |
| hbond= 7.9730961 noe= 483.7010427 tDB= 13.8318233 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 3012.50
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step= 0 ---- time= 0 ---- delta_t= 0.0067578 --*
| E(kin)+E(poten)= 2982.930 E(kin)= 2028.473 temperature= 2954.484 |
| E(poten)= 954.4570797 grad= 13.4446496 ANGL= 81.0106933 |
| BOND= 2.9037143 CDIH= 110.3469723 HBDA= 0.4962162 |
| IMPR= 367.2579188 VDW= 0.0000000 eefxpot= -118.1472770 |
| hbond= 7.9730961 noe= 488.4359212 tDB= 14.1798246 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step= 60 ---- time= 0.40744 ---- delta_t= 0.0071715 --*
| E(kin)+E(poten)= 2996.447 E(kin)= 2107.971 temperature= 3070.273 |
| E(poten)= 888.4756228 grad= 13.3966629 ANGL= 62.2655969 |
| BOND= 11.1011839 CDIH= 137.4667784 HBDA= 1.5318272 |
| IMPR= 310.9141828 VDW= 0.0000000 eefxpot= -176.9590533 |
| hbond= 6.4346216 noe= 521.2847822 tDB= 14.4357031 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 3000.00
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step= 0 ---- time= 0 ---- delta_t= 0.0071715 --*
| E(kin)+E(poten)= 3003.233 E(kin)= 2107.971 temperature= 3070.273 |
| E(poten)= 895.2614225 grad= 13.4352332 ANGL= 62.4711601 |
| BOND= 11.1011839 CDIH= 137.4667784 HBDA= 1.5318272 |
| IMPR= 313.5002217 VDW= 0.0000000 eefxpot= -178.4309161 |
| hbond= 6.4346216 noe= 526.3876525 tDB= 14.7988931 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step= 59 ---- time= 0.40208 ---- delta_t= 0.0079808 --*
| E(kin)+E(poten)= 2966.254 E(kin)= 2049.711 temperature= 2985.416 |
| E(poten)= 916.5435621 grad= 12.6529005 ANGL= 58.1962608 |
| BOND= 24.4365004 CDIH= 94.3299873 HBDA= 2.0314708 |
| IMPR= 288.6673901 VDW= 0.0000000 eefxpot= -167.3458212 |
| hbond= 6.5544284 noe= 595.0285248 tDB= 14.6448207 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 2987.50
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step= 0 ---- time= 0 ---- delta_t= 0.0079808 --*
| E(kin)+E(poten)= 2973.648 E(kin)= 2049.711 temperature= 2985.416 |
| E(poten)= 923.9377027 grad= 12.6888860 ANGL= 58.3883949 |
| BOND= 24.4365004 CDIH= 94.3299873 HBDA= 2.0314708 |
| IMPR= 291.0682746 VDW= 0.0000000 eefxpot= -168.7376583 |
| hbond= 6.5544284 noe= 600.8530285 tDB= 15.0132762 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step= 56 ---- time= 0.40278 ---- delta_t= 0.0078361 --*
| E(kin)+E(poten)= 3047.041 E(kin)= 2046.827 temperature= 2981.216 |
| E(poten)= 1000.2142505 grad= 14.4905053 ANGL= 73.1371305 |
| BOND= 12.9432565 CDIH= 141.4862004 HBDA= 4.2167456 |
| IMPR= 336.9417613 VDW= 0.0000000 eefxpot= -145.8012192 |
| hbond= 2.1047068 noe= 560.2111711 tDB= 14.9744974 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 2975.00
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step= 0 ---- time= 0 ---- delta_t= 0.0078361 --*
| E(kin)+E(poten)= 3054.733 E(kin)= 2046.827 temperature= 2981.216 |
| E(poten)= 1007.9060316 grad= 14.5347527 ANGL= 73.3785797 |
| BOND= 12.9432565 CDIH= 141.4862004 HBDA= 4.2167456 |
| IMPR= 339.7440671 VDW= 0.0000000 eefxpot= -147.0138311 |
| hbond= 2.1047068 noe= 565.6950604 tDB= 15.3512461 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step= 60 ---- time= 0.40108 ---- delta_t= 0.0076015 --*
| E(kin)+E(poten)= 2866.414 E(kin)= 2047.478 temperature= 2982.164 |
| E(poten)= 818.9361672 grad= 12.3819773 ANGL= 73.5506425 |
| BOND= 6.7700971 CDIH= 78.6682107 HBDA= 6.1001235 |
| IMPR= 309.8409709 VDW= 0.0000000 eefxpot= -201.2315066 |
| hbond= 4.9773977 noe= 524.8080710 tDB= 15.4521604 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 2962.50
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step= 0 ---- time= 0 ---- delta_t= 0.0076015 --*
| E(kin)+E(poten)= 2873.086 E(kin)= 2047.478 temperature= 2982.164 |
| E(poten)= 825.6082479 grad= 12.4303728 ANGL= 73.7934744 |
| BOND= 6.7700971 CDIH= 78.6682107 HBDA= 6.1001235 |
| IMPR= 312.4178516 VDW= 0.0000000 eefxpot= -202.9051058 |
| hbond= 4.9773977 noe= 529.9452733 tDB= 15.8409254 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step= 52 ---- time= 0.40204 ---- delta_t= 0.00693 --*
| E(kin)+E(poten)= 2857.861 E(kin)= 2050.419 temperature= 2986.448 |
| E(poten)= 807.4416616 grad= 11.7809173 ANGL= 61.8132070 |
| BOND= 2.2478152 CDIH= 86.7607241 HBDA= 0.6129383 |
| IMPR= 309.1104651 VDW= 0.0000000 eefxpot= -211.4855762 |
| hbond= 5.1579214 noe= 537.5725315 tDB= 15.6516351 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 2950.00
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step= 0 ---- time= 0 ---- delta_t= 0.00693 --*
| E(kin)+E(poten)= 2864.533 E(kin)= 2050.419 temperature= 2986.448 |
| E(poten)= 814.1135682 grad= 11.8238905 ANGL= 62.0172727 |
| BOND= 2.2478152 CDIH= 86.7607241 HBDA= 0.6129383 |
| IMPR= 311.6814983 VDW= 0.0000000 eefxpot= -213.2446122 |
| hbond= 5.1579214 noe= 542.8345909 tDB= 16.0454195 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step= 54 ---- time= 0.40154 ---- delta_t= 0.008365 --*
| E(kin)+E(poten)= 2924.730 E(kin)= 1991.544 temperature= 2900.697 |
| E(poten)= 933.1854217 grad= 13.6656666 ANGL= 56.7179666 |
| BOND= 14.1438306 CDIH= 150.4695361 HBDA= 0.0602907 |
| IMPR= 360.5960912 VDW= 0.0000000 eefxpot= -198.2084774 |
| hbond= 3.0967790 noe= 530.0418704 tDB= 16.2675345 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 2937.50
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step= 0 ---- time= 0 ---- delta_t= 0.008365 --*
| E(kin)+E(poten)= 2931.865 E(kin)= 1991.544 temperature= 2900.697 |
| E(poten)= 940.3209914 grad= 13.7067467 ANGL= 56.9052206 |
| BOND= 14.1438306 CDIH= 150.4695361 HBDA= 0.0602907 |
| IMPR= 363.5951622 VDW= 0.0000000 eefxpot= -199.8569737 |
| hbond= 3.0967790 noe= 535.2303317 tDB= 16.6768141 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step= 56 ---- time= 0.4029 ---- delta_t= 0.0080108 --*
| E(kin)+E(poten)= 2883.657 E(kin)= 2023.027 temperature= 2946.552 |
| E(poten)= 860.6297307 grad= 12.6809552 ANGL= 71.1918650 |
| BOND= 2.2982649 CDIH= 107.8922125 HBDA= 1.5076188 |
| IMPR= 331.0113477 VDW= 0.0000000 eefxpot= -196.5615984 |
| hbond= 4.2962815 noe= 522.2960896 tDB= 16.6976492 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 2925.00
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step= 0 ---- time= 0 ---- delta_t= 0.0080108 --*
| E(kin)+E(poten)= 2890.543 E(kin)= 2023.027 temperature= 2946.552 |
| E(poten)= 867.5158027 grad= 12.7249468 ANGL= 71.4268983 |
| BOND= 2.2982649 CDIH= 107.8922125 HBDA= 1.5076188 |
| IMPR= 333.7642290 VDW= 0.0000000 eefxpot= -198.1963181 |
| hbond= 4.2962815 noe= 527.4088653 tDB= 17.1177505 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step= 59 ---- time= 0.4022 ---- delta_t= 0.0069572 --*
| E(kin)+E(poten)= 2895.237 E(kin)= 2024.051 temperature= 2948.043 |
| E(poten)= 871.1864589 grad= 12.5424871 ANGL= 72.5555125 |
| BOND= 4.6853924 CDIH= 107.9158895 HBDA= 1.3621735 |
| IMPR= 307.6693074 VDW= 0.0000000 eefxpot= -229.1769868 |
| hbond= 8.9468924 noe= 580.0170880 tDB= 17.2111901 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 2912.50
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step= 0 ---- time= 0 ---- delta_t= 0.0069572 --*
| E(kin)+E(poten)= 2902.240 E(kin)= 2024.051 temperature= 2948.043 |
| E(poten)= 878.1895028 grad= 12.5854357 ANGL= 72.7950545 |
| BOND= 4.6853924 CDIH= 107.9158895 HBDA= 1.3621735 |
| IMPR= 310.2283979 VDW= 0.0000000 eefxpot= -231.0832044 |
| hbond= 8.9468924 noe= 585.6946952 tDB= 17.6442119 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step= 61 ---- time= 0.40586 ---- delta_t= 0.007769 --*
| E(kin)+E(poten)= 2913.847 E(kin)= 2010.000 temperature= 2927.578 |
| E(poten)= 903.8463436 grad= 11.9573970 ANGL= 73.6159500 |
| BOND= 2.3093176 CDIH= 98.9929524 HBDA= 14.8590013 |
| IMPR= 361.8670352 VDW= 0.0000000 eefxpot= -212.4862864 |
| hbond= 5.7438595 noe= 541.4941847 tDB= 17.4503293 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 2900.00
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step= 0 ---- time= 0 ---- delta_t= 0.007769 --*
| E(kin)+E(poten)= 2921.072 E(kin)= 2010.000 temperature= 2927.578 |
| E(poten)= 911.0713246 grad= 12.0052823 ANGL= 73.8589972 |
| BOND= 2.3093176 CDIH= 98.9929524 HBDA= 14.8590013 |
| IMPR= 364.8766135 VDW= 0.0000000 eefxpot= -214.2534938 |
| hbond= 5.7438595 noe= 546.7947075 tDB= 17.8893695 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step= 61 ---- time= 0.40454 ---- delta_t= 0.0065416 --*
| E(kin)+E(poten)= 2863.846 E(kin)= 2006.239 temperature= 2922.100 |
| E(poten)= 857.6073427 grad= 13.8246489 ANGL= 41.2914569 |
| BOND= 1.5515641 CDIH= 158.3477074 HBDA= 1.9208937 |
| IMPR= 362.3382934 VDW= 0.0000000 eefxpot= -229.4770172 |
| hbond= 8.3645647 noe= 495.2754338 tDB= 17.9944459 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 2887.50
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step= 0 ---- time= 0 ---- delta_t= 0.0065416 --*
| E(kin)+E(poten)= 2870.389 E(kin)= 2006.239 temperature= 2922.100 |
| E(poten)= 864.1494787 grad= 13.8639753 ANGL= 41.4277750 |
| BOND= 1.5515641 CDIH= 158.3477074 HBDA= 1.9208937 |
| IMPR= 365.3517694 VDW= 0.0000000 eefxpot= -231.3855195 |
| hbond= 8.3645647 noe= 500.1235490 tDB= 18.4471750 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step= 65 ---- time= 0.40438 ---- delta_t= 0.0063663 --*
| E(kin)+E(poten)= 2787.784 E(kin)= 1991.839 temperature= 2901.126 |
| E(poten)= 795.9447044 grad= 12.8853978 ANGL= 53.0601331 |
| BOND= 1.6910294 CDIH= 143.2682533 HBDA= 0.2119598 |
| IMPR= 285.9626564 VDW= 0.0000000 eefxpot= -223.9465847 |
| hbond= 4.9870534 noe= 512.2170111 tDB= 18.4931925 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 2875.00
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step= 0 ---- time= 0 ---- delta_t= 0.0063663 --*
| E(kin)+E(poten)= 2793.954 E(kin)= 1991.839 temperature= 2901.126 |
| E(poten)= 802.1150956 grad= 12.9223502 ANGL= 53.2353031 |
| BOND= 1.6910294 CDIH= 143.2682533 HBDA= 0.2119598 |
| IMPR= 288.3411382 VDW= 0.0000000 eefxpot= -225.8092506 |
| hbond= 4.9870534 noe= 517.2311411 tDB= 18.9584679 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step= 64 ---- time= 0.4014 ---- delta_t= 0.0077378 --*
| E(kin)+E(poten)= 2691.499 E(kin)= 1967.841 temperature= 2866.172 |
| E(poten)= 723.6578174 grad= 11.5059064 ANGL= 59.6682343 |
| BOND= 3.7361728 CDIH= 92.0138431 HBDA= 0.0960074 |
| IMPR= 310.0253728 VDW= 0.0000000 eefxpot= -250.8797836 |
| hbond= 1.4145600 noe= 488.9087974 tDB= 18.6746132 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 2862.50
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step= 0 ---- time= 0 ---- delta_t= 0.0077378 --*
| E(kin)+E(poten)= 2697.443 E(kin)= 1967.841 temperature= 2866.172 |
| E(poten)= 729.6022421 grad= 11.5508078 ANGL= 59.8652296 |
| BOND= 3.7361728 CDIH= 92.0138431 HBDA= 0.0960074 |
| IMPR= 312.6038293 VDW= 0.0000000 eefxpot= -252.9663309 |
| hbond= 1.4145600 noe= 493.6944770 tDB= 19.1444539 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step= 56 ---- time= 0.40677 ---- delta_t= 0.0086093 --*
| E(kin)+E(poten)= 2744.934 E(kin)= 1984.627 temperature= 2890.621 |
| E(poten)= 760.3079139 grad= 13.1339208 ANGL= 57.0687989 |
| BOND= 23.8743896 CDIH= 107.5256492 HBDA= 2.2529051 |
| IMPR= 245.4196239 VDW= 0.0000000 eefxpot= -165.6091451 |
| hbond= 3.1189827 noe= 467.2776661 tDB= 19.3790435 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 2850.00
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step= 0 ---- time= 0 ---- delta_t= 0.0086093 --*
| E(kin)+E(poten)= 2750.848 E(kin)= 1984.627 temperature= 2890.621 |
| E(poten)= 766.2217828 grad= 13.1710748 ANGL= 57.2572071 |
| BOND= 23.8743896 CDIH= 107.5256492 HBDA= 2.2529051 |
| IMPR= 247.4608141 VDW= 0.0000000 eefxpot= -166.9865401 |
| hbond= 3.1189827 noe= 471.8517686 tDB= 19.8666065 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step= 60 ---- time= 0.40209 ---- delta_t= 0.0074504 --*
| E(kin)+E(poten)= 2707.732 E(kin)= 1938.526 temperature= 2823.476 |
| E(poten)= 769.2055963 grad= 13.0263752 ANGL= 91.6924350 |
| BOND= 4.0550522 CDIH= 70.5144943 HBDA= 3.4558380 |
| IMPR= 304.9716524 VDW= 0.0000000 eefxpot= -202.9454179 |
| hbond= 3.7436221 noe= 474.0555497 tDB= 19.6623705 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 2837.50
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step= 0 ---- time= 0 ---- delta_t= 0.0074504 --*
| E(kin)+E(poten)= 2714.018 E(kin)= 1938.526 temperature= 2823.476 |
| E(poten)= 775.4920000 grad= 13.0793996 ANGL= 91.9951586 |
| BOND= 4.0550522 CDIH= 70.5144943 HBDA= 3.4558380 |
| IMPR= 307.5080391 VDW= 0.0000000 eefxpot= -204.6332733 |
| hbond= 3.7436221 noe= 478.6960061 tDB= 20.1570629 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step= 62 ---- time= 0.40654 ---- delta_t= 0.006775 --*
| E(kin)+E(poten)= 2716.548 E(kin)= 1964.951 temperature= 2861.964 |
| E(poten)= 751.5966032 grad= 11.9979773 ANGL= 48.4156530 |
| BOND= 0.5585262 CDIH= 101.3289727 HBDA= 4.8042694 |
| IMPR= 305.6971322 VDW= 0.0000000 eefxpot= -182.0773303 |
| hbond= 5.4097985 noe= 447.1413335 tDB= 20.3182481 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 2825.00
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step= 0 ---- time= 0 ---- delta_t= 0.006775 --*
| E(kin)+E(poten)= 2722.624 E(kin)= 1964.951 temperature= 2861.964 |
| E(poten)= 757.6727923 grad= 12.0439659 ANGL= 48.5754901 |
| BOND= 0.5585262 CDIH= 101.3289727 HBDA= 4.8042694 |
| IMPR= 308.2396697 VDW= 0.0000000 eefxpot= -183.5916999 |
| hbond= 5.4097985 noe= 451.5183256 tDB= 20.8294400 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step= 66 ---- time= 0.40461 ---- delta_t= 0.005827 --*
| E(kin)+E(poten)= 2676.550 E(kin)= 1976.168 temperature= 2878.302 |
| E(poten)= 700.3819551 grad= 13.7533380 ANGL= 57.1665666 |
| BOND= 11.8420261 CDIH= 126.7156973 HBDA= 1.5969421 |
| IMPR= 317.5102716 VDW= 0.0000000 eefxpot= -244.7959440 |
| hbond= 0.8087844 noe= 408.8988727 tDB= 20.6387382 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 2812.50
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step= 0 ---- time= 0 ---- delta_t= 0.005827 --*
| E(kin)+E(poten)= 2681.866 E(kin)= 1976.168 temperature= 2878.302 |
| E(poten)= 705.6973427 grad= 13.7938350 ANGL= 57.3553066 |
| BOND= 11.8420261 CDIH= 126.7156973 HBDA= 1.5969421 |
| IMPR= 320.1510003 VDW= 0.0000000 eefxpot= -246.8319086 |
| hbond= 0.8087844 noe= 412.9014973 tDB= 21.1579971 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step= 70 ---- time= 0.40297 ---- delta_t= 0.0072847 --*
| E(kin)+E(poten)= 2780.387 E(kin)= 1937.340 temperature= 2821.747 |
| E(poten)= 843.0475427 grad= 13.7022063 ANGL= 67.5766125 |
| BOND= 13.4720367 CDIH= 119.1301462 HBDA= 2.5337582 |
| IMPR= 345.9527394 VDW= 0.0000000 eefxpot= -206.5323423 |
| hbond= 21.9331871 noe= 457.4705289 tDB= 21.5108760 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 2800.00
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step= 0 ---- time= 0 ---- delta_t= 0.0072847 --*
| E(kin)+E(poten)= 2786.789 E(kin)= 1937.340 temperature= 2821.747 |
| E(poten)= 849.4495065 grad= 13.7466007 ANGL= 67.7997067 |
| BOND= 13.4720367 CDIH= 119.1301462 HBDA= 2.5337582 |
| IMPR= 348.8302019 VDW= 0.0000000 eefxpot= -208.2501755 |
| hbond= 21.9331871 noe= 461.9485720 tDB= 22.0520731 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step= 59 ---- time= 0.40438 ---- delta_t= 0.0069283 --*
| E(kin)+E(poten)= 2700.371 E(kin)= 1940.441 temperature= 2826.264 |
| E(poten)= 759.9299057 grad= 12.5212513 ANGL= 52.4030329 |
| BOND= 3.6092919 CDIH= 106.6888140 HBDA= 0.0123388 |
| IMPR= 296.6167568 VDW= 0.0000000 eefxpot= -172.3984612 |
| hbond= 13.4845620 noe= 437.6373155 tDB= 21.8762549 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 2787.50
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step= 0 ---- time= 0 ---- delta_t= 0.0069283 --*
| E(kin)+E(poten)= 2706.411 E(kin)= 1940.441 temperature= 2826.264 |
| E(poten)= 765.9703787 grad= 12.5678973 ANGL= 52.5760417 |
| BOND= 3.6092919 CDIH= 106.6888140 HBDA= 0.0123388 |
| IMPR= 299.0836619 VDW= 0.0000000 eefxpot= -173.8322664 |
| hbond= 13.4845620 noe= 441.9212854 tDB= 22.4266492 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step= 61 ---- time= 0.40462 ---- delta_t= 0.0073745 --*
| E(kin)+E(poten)= 2735.919 E(kin)= 1924.104 temperature= 2802.469 |
| E(poten)= 811.8152564 grad= 13.3246297 ANGL= 66.3006623 |
| BOND= 12.6448077 CDIH= 100.0956635 HBDA= 4.6390807 |
| IMPR= 302.4113514 VDW= 0.0000000 eefxpot= -172.3573380 |
| hbond= 5.8614129 noe= 469.7148620 tDB= 22.5047539 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 2775.00
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step= 0 ---- time= 0 ---- delta_t= 0.0073745 --*
| E(kin)+E(poten)= 2742.384 E(kin)= 1924.104 temperature= 2802.469 |
| E(poten)= 818.2799432 grad= 13.3720740 ANGL= 66.5195483 |
| BOND= 12.6448077 CDIH= 100.0956635 HBDA= 4.6390807 |
| IMPR= 304.9266396 VDW= 0.0000000 eefxpot= -173.7909098 |
| hbond= 5.8614129 noe= 474.3127432 tDB= 23.0709571 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step= 58 ---- time= 0.40232 ---- delta_t= 0.0066095 --*
| E(kin)+E(poten)= 2631.211 E(kin)= 1919.931 temperature= 2796.391 |
| E(poten)= 711.2799358 grad= 11.5157159 ANGL= 52.6010475 |
| BOND= 3.0869559 CDIH= 76.7525563 HBDA= 0.0472244 |
| IMPR= 284.5358572 VDW= 0.0000000 eefxpot= -216.0567230 |
| hbond= 1.6050370 noe= 485.6442087 tDB= 23.0637720 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 2762.50
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step= 0 ---- time= 0 ---- delta_t= 0.0066095 --*
| E(kin)+E(poten)= 2637.288 E(kin)= 1919.931 temperature= 2796.391 |
| E(poten)= 717.3573593 grad= 11.5622584 ANGL= 52.7747096 |
| BOND= 3.0869559 CDIH= 76.7525563 HBDA= 0.0472244 |
| IMPR= 286.9023049 VDW= 0.0000000 eefxpot= -217.8536386 |
| hbond= 1.6050370 noe= 490.3981686 tDB= 23.6440414 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step= 58 ---- time= 0.40462 ---- delta_t= 0.008337 --*
| E(kin)+E(poten)= 2728.286 E(kin)= 1905.117 temperature= 2774.815 |
| E(poten)= 823.1691962 grad= 13.2106656 ANGL= 63.8020518 |
| BOND= 10.3101267 CDIH= 94.9521010 HBDA= 9.2691843 |
| IMPR= 354.5445797 VDW= 0.0000000 eefxpot= -253.0231954 |
| hbond= 8.3471949 noe= 511.5746582 tDB= 23.3924949 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 2750.00
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step= 0 ---- time= 0 ---- delta_t= 0.008337 --*
| E(kin)+E(poten)= 2734.937 E(kin)= 1905.117 temperature= 2774.815 |
| E(poten)= 829.8203379 grad= 13.2594268 ANGL= 64.0126837 |
| BOND= 10.3101267 CDIH= 94.9521010 HBDA= 9.2691843 |
| IMPR= 357.4933181 VDW= 0.0000000 eefxpot= -255.1275830 |
| hbond= 8.3471949 noe= 516.5822792 tDB= 23.9810330 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step= 62 ---- time= 0.40286 ---- delta_t= 0.0067607 --*
| E(kin)+E(poten)= 2700.948 E(kin)= 1915.315 temperature= 2789.668 |
| E(poten)= 785.6328580 grad= 13.3781195 ANGL= 40.2529751 |
| BOND= 17.3735834 CDIH= 122.6722021 HBDA= 2.2302911 |
| IMPR= 264.0401607 VDW= 0.0000000 eefxpot= -220.2470886 |
| hbond= 17.2312137 noe= 518.1488531 tDB= 23.9306674 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 2737.50
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step= 0 ---- time= 0 ---- delta_t= 0.0067607 --*
| E(kin)+E(poten)= 2707.119 E(kin)= 1915.315 temperature= 2789.668 |
| E(poten)= 791.8041177 grad= 13.4219826 ANGL= 40.3858722 |
| BOND= 17.3735834 CDIH= 122.6722021 HBDA= 2.2302911 |
| IMPR= 266.2362144 VDW= 0.0000000 eefxpot= -222.0789101 |
| hbond= 17.2312137 noe= 523.2209033 tDB= 24.5327475 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step= 58 ---- time= 0.40387 ---- delta_t= 0.0074414 --*
| E(kin)+E(poten)= 2658.423 E(kin)= 1883.130 temperature= 2742.790 |
| E(poten)= 775.2928608 grad= 12.5062528 ANGL= 65.5648184 |
| BOND= 6.4045640 CDIH= 61.8178872 HBDA= 0.0000000 |
| IMPR= 348.2773634 VDW= 0.0000000 eefxpot= -198.1041508 |
| hbond= 8.7919907 noe= 458.0852594 tDB= 24.4551284 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 2725.00
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step= 0 ---- time= 0 ---- delta_t= 0.0074414 --*
| E(kin)+E(poten)= 2664.987 E(kin)= 1883.130 temperature= 2742.790 |
| E(poten)= 781.8577586 grad= 12.5621177 ANGL= 65.7812821 |
| BOND= 6.4045640 CDIH= 61.8178872 HBDA= 0.0000000 |
| IMPR= 351.1740904 VDW= 0.0000000 eefxpot= -199.7518423 |
| hbond= 8.7919907 noe= 462.5693835 tDB= 25.0704029 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step= 60 ---- time= 0.40262 ---- delta_t= 0.007953 --*
| E(kin)+E(poten)= 2623.903 E(kin)= 1889.254 temperature= 2751.710 |
| E(poten)= 734.6490983 grad= 12.8601784 ANGL= 56.1580565 |
| BOND= 10.3851302 CDIH= 96.8796913 HBDA= 1.6319277 |
| IMPR= 350.4134876 VDW= 0.0000000 eefxpot= -234.6152481 |
| hbond= 3.9115430 noe= 424.4344609 tDB= 25.4500491 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 2712.50
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step= 0 ---- time= 0 ---- delta_t= 0.007953 --*
| E(kin)+E(poten)= 2629.847 E(kin)= 1889.254 temperature= 2751.710 |
| E(poten)= 740.5925813 grad= 12.9116889 ANGL= 56.3434485 |
| BOND= 10.3851302 CDIH= 96.8796913 HBDA= 1.6319277 |
| IMPR= 353.3278442 VDW= 0.0000000 eefxpot= -236.5665214 |
| hbond= 3.9115430 noe= 428.5891617 tDB= 26.0903560 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step= 57 ---- time= 0.40516 ---- delta_t= 0.0069568 --*
| E(kin)+E(poten)= 2607.541 E(kin)= 1858.281 temperature= 2706.597 |
| E(poten)= 749.2599082 grad= 12.5009294 ANGL= 72.0947025 |
| BOND= 6.5903844 CDIH= 105.5322110 HBDA= 0.8755334 |
| IMPR= 317.0295798 VDW= 0.0000000 eefxpot= -232.9527089 |
| hbond= 9.3370756 noe= 444.4915507 tDB= 26.2615797 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 2700.00
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step= 0 ---- time= 0 ---- delta_t= 0.0069568 --*
| E(kin)+E(poten)= 2613.490 E(kin)= 1858.281 temperature= 2706.597 |
| E(poten)= 755.2090221 grad= 12.5488254 ANGL= 72.3327277 |
| BOND= 6.5903844 CDIH= 105.5322110 HBDA= 0.8755334 |
| IMPR= 319.6663614 VDW= 0.0000000 eefxpot= -234.8902109 |
| hbond= 9.3370756 noe= 448.8426372 tDB= 26.9223021 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step= 58 ---- time= 0.40582 ---- delta_t= 0.0069533 --*
| E(kin)+E(poten)= 2602.635 E(kin)= 1872.112 temperature= 2726.743 |
| E(poten)= 730.5223040 grad= 11.9113265 ANGL= 66.0238712 |
| BOND= 1.8937347 CDIH= 69.0783154 HBDA= 2.9189688 |
| IMPR= 320.4509633 VDW= 0.0000000 eefxpot= -224.6110279 |
| hbond= 0.6796486 noe= 467.3720553 tDB= 26.7157746 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 2687.50
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step= 0 ---- time= 0 ---- delta_t= 0.0069533 --*
| E(kin)+E(poten)= 2608.897 E(kin)= 1872.112 temperature= 2726.743 |
| E(poten)= 736.7844487 grad= 11.9666381 ANGL= 66.2418443 |
| BOND= 1.8937347 CDIH= 69.0783154 HBDA= 2.9189688 |
| IMPR= 323.1160946 VDW= 0.0000000 eefxpot= -226.4790761 |
| hbond= 0.6796486 noe= 471.9469897 tDB= 27.3879288 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step= 62 ---- time= 0.40385 ---- delta_t= 0.0079467 --*
| E(kin)+E(poten)= 2568.157 E(kin)= 1862.504 temperature= 2712.748 |
| E(poten)= 705.6535378 grad= 12.4170246 ANGL= 50.6166741 |
| BOND= 16.3804135 CDIH= 87.0881672 HBDA= 3.9013546 |
| IMPR= 323.2386456 VDW= 0.0000000 eefxpot= -262.3241597 |
| hbond= 7.9241337 noe= 451.7590970 tDB= 27.0692117 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 2675.00
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step= 0 ---- time= 0 ---- delta_t= 0.0079467 --*
| E(kin)+E(poten)= 2573.934 E(kin)= 1862.504 temperature= 2712.748 |
| E(poten)= 711.4304972 grad= 12.4644759 ANGL= 50.7837831 |
| BOND= 16.3804135 CDIH= 87.0881672 HBDA= 3.9013546 |
| IMPR= 325.9270512 VDW= 0.0000000 eefxpot= -264.5059338 |
| hbond= 7.9241337 noe= 456.1812664 tDB= 27.7502613 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step= 63 ---- time= 0.40472 ---- delta_t= 0.0073146 --*
| E(kin)+E(poten)= 2675.894 E(kin)= 1841.803 temperature= 2682.598 |
| E(poten)= 834.0905655 grad= 13.5378240 ANGL= 38.6403172 |
| BOND= 11.5319415 CDIH= 121.3010544 HBDA= 7.8367838 |
| IMPR= 314.3606744 VDW= 0.0000000 eefxpot= -175.1727122 |
| hbond= 11.7659827 noe= 475.4648345 tDB= 28.3616892 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 2662.50
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step= 0 ---- time= 0 ---- delta_t= 0.0073146 --*
| E(kin)+E(poten)= 2682.547 E(kin)= 1841.803 temperature= 2682.598 |
| E(poten)= 840.7435877 grad= 13.5861512 ANGL= 38.7678866 |
| BOND= 11.5319415 CDIH= 121.3010544 HBDA= 7.8367838 |
| IMPR= 316.9753302 VDW= 0.0000000 eefxpot= -176.6296894 |
| hbond= 11.7659827 noe= 480.1190578 tDB= 29.0752401 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step= 64 ---- time= 0.40228 ---- delta_t= 0.0062514 --*
| E(kin)+E(poten)= 2542.311 E(kin)= 1806.919 temperature= 2631.789 |
| E(poten)= 735.3916437 grad= 12.6966940 ANGL= 66.3282190 |
| BOND= 6.9189918 CDIH= 93.5953017 HBDA= 0.0000000 |
| IMPR= 286.2008122 VDW= 0.0000000 eefxpot= -202.1257589 |
| hbond= 3.1962603 noe= 452.4814834 tDB= 28.7963342 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 2650.00
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step= 0 ---- time= 0 ---- delta_t= 0.0062514 --*
| E(kin)+E(poten)= 2548.383 E(kin)= 1806.919 temperature= 2631.789 |
| E(poten)= 741.4636801 grad= 12.7455608 ANGL= 66.5471963 |
| BOND= 6.9189918 CDIH= 93.5953017 HBDA= 0.0000000 |
| IMPR= 288.5811690 VDW= 0.0000000 eefxpot= -203.8068563 |
| hbond= 3.1962603 noe= 456.9107859 tDB= 29.5208313 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step= 66 ---- time= 0.40279 ---- delta_t= 0.004521 --*
| E(kin)+E(poten)= 2496.983 E(kin)= 1841.175 temperature= 2681.683 |
| E(poten)= 655.8084458 grad= 12.3769483 ANGL= 59.8458309 |
| BOND= 6.5568849 CDIH= 89.1033319 HBDA= 2.1969829 |
| IMPR= 247.8570482 VDW= 0.0000000 eefxpot= -256.1055078 |
| hbond= 2.4064135 noe= 474.7038966 tDB= 29.2435647 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 2637.50
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step= 0 ---- time= 0 ---- delta_t= 0.004521 --*
| E(kin)+E(poten)= 2502.495 E(kin)= 1841.175 temperature= 2681.683 |
| E(poten)= 661.3198801 grad= 12.4221673 ANGL= 60.0434147 |
| BOND= 6.5568849 CDIH= 89.1033319 HBDA= 2.1969829 |
| IMPR= 249.9184275 VDW= 0.0000000 eefxpot= -258.2354880 |
| hbond= 2.4064135 noe= 479.3505998 tDB= 29.9793128 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step= 72 ---- time= 0.40017 ---- delta_t= 0.0059867 --*
| E(kin)+E(poten)= 2489.000 E(kin)= 1796.326 temperature= 2616.360 |
| E(poten)= 692.6746381 grad= 13.7451212 ANGL= 60.5081498 |
| BOND= 19.6774887 CDIH= 122.3596956 HBDA= 2.2146160 |
| IMPR= 290.7768638 VDW= 0.0000000 eefxpot= -304.1504685 |
| hbond= 1.9708628 noe= 469.5385709 tDB= 29.7788590 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 2625.00
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step= 0 ---- time= 0 ---- delta_t= 0.0059867 --*
| E(kin)+E(poten)= 2494.434 E(kin)= 1796.326 temperature= 2616.360 |
| E(poten)= 698.1086933 grad= 13.7854767 ANGL= 60.7079135 |
| BOND= 19.6774887 CDIH= 122.3596956 HBDA= 2.2146160 |
| IMPR= 293.1952837 VDW= 0.0000000 eefxpot= -306.6801180 |
| hbond= 1.9708628 noe= 474.1348727 tDB= 30.5280783 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step= 76 ---- time= 0.40458 ---- delta_t= 0.0059632 --*
| E(kin)+E(poten)= 2467.051 E(kin)= 1820.561 temperature= 2651.659 |
| E(poten)= 646.4896018 grad= 11.5736275 ANGL= 58.8302674 |
| BOND= 6.3988584 CDIH= 74.9173468 HBDA= 0.1507985 |
| IMPR= 294.0484135 VDW= 0.0000000 eefxpot= -262.5248667 |
| hbond= 7.0429949 noe= 436.8789885 tDB= 30.7468006 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 2612.50
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step= 0 ---- time= 0 ---- delta_t= 0.0059632 --*
| E(kin)+E(poten)= 2472.557 E(kin)= 1820.561 temperature= 2651.659 |
| E(poten)= 651.9960307 grad= 11.6218462 ANGL= 59.0244832 |
| BOND= 6.3988584 CDIH= 74.9173468 HBDA= 0.1507985 |
| IMPR= 296.4941251 VDW= 0.0000000 eefxpot= -264.7083851 |
| hbond= 7.0429949 noe= 441.1554396 tDB= 31.5203692 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step= 72 ---- time= 0.40375 ---- delta_t= 0.0063699 --*
| E(kin)+E(poten)= 2408.818 E(kin)= 1772.427 temperature= 2581.551 |
| E(poten)= 636.3905748 grad= 12.4889104 ANGL= 71.9566348 |
| BOND= 8.4171661 CDIH= 90.4349070 HBDA= 1.2209350 |
| IMPR= 289.3577406 VDW= 0.0000000 eefxpot= -249.2266050 |
| hbond= 20.2125533 noe= 372.2412264 tDB= 31.7760166 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 2600.00
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step= 0 ---- time= 0 ---- delta_t= 0.0063699 --*
| E(kin)+E(poten)= 2413.832 E(kin)= 1772.427 temperature= 2581.551 |
| E(poten)= 641.4052129 grad= 12.5388185 ANGL= 72.1942001 |
| BOND= 8.4171661 CDIH= 90.4349070 HBDA= 1.2209350 |
| IMPR= 291.7643530 VDW= 0.0000000 eefxpot= -251.2994435 |
| hbond= 20.2125533 noe= 375.8850572 tDB= 32.5754846 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step= 64 ---- time= 0.4056 ---- delta_t= 0.0071219 --*
| E(kin)+E(poten)= 2440.297 E(kin)= 1787.592 temperature= 2603.638 |
| E(poten)= 652.7052259 grad= 12.8658451 ANGL= 52.5444302 |
| BOND= 3.3111363 CDIH= 150.0266254 HBDA= 0.9374990 |
| IMPR= 280.4771375 VDW= 0.0000000 eefxpot= -238.4716172 |
| hbond= 4.5962698 noe= 366.7943935 tDB= 32.4893514 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 2587.50
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step= 0 ---- time= 0 ---- delta_t= 0.0071219 --*
| E(kin)+E(poten)= 2445.228 E(kin)= 1787.592 temperature= 2603.638 |
| E(poten)= 657.6358885 grad= 12.9123910 ANGL= 52.7179050 |
| BOND= 3.3111363 CDIH= 150.0266254 HBDA= 0.9374990 |
| IMPR= 282.8098045 VDW= 0.0000000 eefxpot= -240.4549335 |
| hbond= 4.5962698 noe= 370.3848415 tDB= 33.3067406 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step= 62 ---- time= 0.401 ---- delta_t= 0.0075816 --*
| E(kin)+E(poten)= 2392.431 E(kin)= 1764.864 temperature= 2570.536 |
| E(poten)= 627.5665424 grad= 13.0885853 ANGL= 77.5090338 |
| BOND= 9.9282325 CDIH= 86.0583999 HBDA= 0.8479447 |
| IMPR= 272.1485272 VDW= 0.0000000 eefxpot= -224.8973559 |
| hbond= 14.9260642 noe= 357.7321781 tDB= 33.3135180 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 2575.00
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step= 0 ---- time= 0 ---- delta_t= 0.0075816 --*
| E(kin)+E(poten)= 2397.420 E(kin)= 1764.864 temperature= 2570.536 |
| E(poten)= 632.5553764 grad= 13.1393906 ANGL= 77.7649247 |
| BOND= 9.9282325 CDIH= 86.0583999 HBDA= 0.8479447 |
| IMPR= 274.4119901 VDW= 0.0000000 eefxpot= -226.7678303 |
| hbond= 14.9260642 noe= 361.2339679 tDB= 34.1516827 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step= 61 ---- time= 0.40312 ---- delta_t= 0.0073517 --*
| E(kin)+E(poten)= 2389.770 E(kin)= 1743.392 temperature= 2539.262 |
| E(poten)= 646.3773578 grad= 13.4896809 ANGL= 61.3262168 |
| BOND= 0.9077962 CDIH= 101.4556778 HBDA= 0.9707720 |
| IMPR= 284.3867200 VDW= 0.0000000 eefxpot= -221.4206905 |
| hbond= 9.1738822 noe= 375.8271742 tDB= 33.7498091 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 2562.50
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step= 0 ---- time= 0 ---- delta_t= 0.0073517 --*
| E(kin)+E(poten)= 2395.024 E(kin)= 1743.392 temperature= 2539.262 |
| E(poten)= 651.6315414 grad= 13.5416759 ANGL= 61.5286758 |
| BOND= 0.9077962 CDIH= 101.4556778 HBDA= 0.9707720 |
| IMPR= 286.7520257 VDW= 0.0000000 eefxpot= -223.2622941 |
| hbond= 9.1738822 noe= 379.5060720 tDB= 34.5989338 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step= 64 ---- time= 0.40364 ---- delta_t= 0.0065035 --*
| E(kin)+E(poten)= 2419.468 E(kin)= 1753.526 temperature= 2554.021 |
| E(poten)= 665.9423434 grad= 13.4839875 ANGL= 70.6098544 |
| BOND= 6.1200083 CDIH= 123.5370661 HBDA= 3.1788457 |
| IMPR= 298.2795517 VDW= 0.0000000 eefxpot= -280.7611790 |
| hbond= 1.1023189 noe= 409.2754990 tDB= 34.6003783 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 2550.00
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step= 0 ---- time= 0 ---- delta_t= 0.0065035 --*
| E(kin)+E(poten)= 2424.724 E(kin)= 1753.526 temperature= 2554.021 |
| E(poten)= 671.1980000 grad= 13.5307673 ANGL= 70.8429806 |
| BOND= 6.1200083 CDIH= 123.5370661 HBDA= 3.1788457 |
| IMPR= 300.7602971 VDW= 0.0000000 eefxpot= -283.0962268 |
| hbond= 1.1023189 noe= 413.2818111 tDB= 35.4708990 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step= 65 ---- time= 0.4053 ---- delta_t= 0.0072445 --*
| E(kin)+E(poten)= 2264.061 E(kin)= 1730.152 temperature= 2519.976 |
| E(poten)= 533.9097376 grad= 12.6906109 ANGL= 65.2654855 |
| BOND= 7.3363643 CDIH= 97.5292291 HBDA= 2.8492361 |
| IMPR= 245.6723297 VDW= 0.0000000 eefxpot= -302.6472609 |
| hbond= 2.1115532 noe= 380.3794080 tDB= 35.4133926 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 2537.50
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step= 0 ---- time= 0 ---- delta_t= 0.0072445 --*
| E(kin)+E(poten)= 2268.417 E(kin)= 1730.152 temperature= 2519.976 |
| E(poten)= 538.2657521 grad= 12.7365686 ANGL= 65.4809561 |
| BOND= 7.3363643 CDIH= 97.5292291 HBDA= 2.8492361 |
| IMPR= 247.7157143 VDW= 0.0000000 eefxpot= -305.1645357 |
| hbond= 2.1115532 noe= 384.1028710 tDB= 36.3043636 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step= 64 ---- time= 0.40053 ---- delta_t= 0.0069372 --*
| E(kin)+E(poten)= 2404.716 E(kin)= 1749.435 temperature= 2548.063 |
| E(poten)= 655.2813229 grad= 13.6788244 ANGL= 64.8914446 |
| BOND= 11.6386373 CDIH= 115.7659394 HBDA= 0.9654921 |
| IMPR= 328.3174032 VDW= 0.0000000 eefxpot= -305.2881013 |
| hbond= 11.6243017 noe= 390.9527779 tDB= 36.4134280 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 2525.00
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step= 0 ---- time= 0 ---- delta_t= 0.0069372 --*
| E(kin)+E(poten)= 2409.865 E(kin)= 1749.435 temperature= 2548.063 |
| E(poten)= 660.4301242 grad= 13.7300606 ANGL= 65.1056802 |
| BOND= 11.6386373 CDIH= 115.7659394 HBDA= 0.9654921 |
| IMPR= 331.0480463 VDW= 0.0000000 eefxpot= -307.8272077 |
| hbond= 11.6243017 noe= 394.7796677 tDB= 37.3295673 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step= 64 ---- time= 0.40574 ---- delta_t= 0.0063476 --*
| E(kin)+E(poten)= 2316.820 E(kin)= 1728.337 temperature= 2517.334 |
| E(poten)= 588.4831228 grad= 12.6033140 ANGL= 72.8169651 |
| BOND= 0.9328839 CDIH= 110.9261143 HBDA= 0.1265456 |
| IMPR= 273.8600283 VDW= 0.0000000 eefxpot= -309.6800031 |
| hbond= 11.7385308 noe= 390.1773838 tDB= 37.5846739 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 2512.50
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step= 0 ---- time= 0 ---- delta_t= 0.0063476 --*
| E(kin)+E(poten)= 2321.528 E(kin)= 1728.337 temperature= 2517.334 |
| E(poten)= 593.1906507 grad= 12.6504482 ANGL= 73.0573637 |
| BOND= 0.9328839 CDIH= 110.9261143 HBDA= 0.1265456 |
| IMPR= 276.1376165 VDW= 0.0000000 eefxpot= -312.2554922 |
| hbond= 11.7385308 noe= 393.9968004 tDB= 38.5302876 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step= 66 ---- time= 0.40156 ---- delta_t= 0.0067135 --*
| E(kin)+E(poten)= 2219.385 E(kin)= 1710.798 temperature= 2491.788 |
| E(poten)= 508.5870805 grad= 13.4638321 ANGL= 81.1442131 |
| BOND= 3.1316975 CDIH= 96.6771685 HBDA= 0.9946813 |
| IMPR= 297.9175921 VDW= 0.0000000 eefxpot= -375.4076385 |
| hbond= 3.7756682 noe= 362.1918855 tDB= 38.1618128 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 2500.00
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step= 0 ---- time= 0 ---- delta_t= 0.0067135 --*
| E(kin)+E(poten)= 2223.514 E(kin)= 1710.798 temperature= 2491.788 |
| E(poten)= 512.7160020 grad= 13.5142539 ANGL= 81.4120974 |
| BOND= 3.1316975 CDIH= 96.6771685 HBDA= 0.9946813 |
| IMPR= 300.3954176 VDW= 0.0000000 eefxpot= -378.5299603 |
| hbond= 3.7756682 noe= 365.7372942 tDB= 39.1219376 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step= 63 ---- time= 0.40054 ---- delta_t= 0.0064132 --*
| E(kin)+E(poten)= 2258.613 E(kin)= 1719.721 temperature= 2504.785 |
| E(poten)= 538.8916292 grad= 12.2783085 ANGL= 65.2225112 |
| BOND= 8.1717615 CDIH= 82.8845183 HBDA= 1.8072520 |
| IMPR= 248.9808754 VDW= 0.0000000 eefxpot= -320.4939549 |
| hbond= 4.8786925 noe= 407.9874210 tDB= 39.4525522 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 2487.50
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step= 0 ---- time= 0 ---- delta_t= 0.0064132 --*
| E(kin)+E(poten)= 2263.220 E(kin)= 1719.721 temperature= 2504.785 |
| E(poten)= 543.4984902 grad= 12.3243405 ANGL= 65.4378507 |
| BOND= 8.1717615 CDIH= 82.8845183 HBDA= 1.8072520 |
| IMPR= 251.0516762 VDW= 0.0000000 eefxpot= -323.1595377 |
| hbond= 4.8786925 noe= 411.9811380 tDB= 40.4451387 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step= 65 ---- time= 0.40065 ---- delta_t= 0.0067345 --*
| E(kin)+E(poten)= 2236.205 E(kin)= 1691.475 temperature= 2463.643 |
| E(poten)= 544.7308779 grad= 12.5017831 ANGL= 75.2507260 |
| BOND= 2.3353043 CDIH= 96.1106212 HBDA= 0.9683419 |
| IMPR= 274.5093150 VDW= 0.0000000 eefxpot= -352.4067141 |
| hbond= 0.1153911 noe= 407.9666365 tDB= 39.8812560 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 2475.00
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step= 0 ---- time= 0 ---- delta_t= 0.0067345 --*
| E(kin)+E(poten)= 2240.803 E(kin)= 1691.475 temperature= 2463.643 |
| E(poten)= 549.3282661 grad= 12.5498915 ANGL= 75.4991494 |
| BOND= 2.3353043 CDIH= 96.1106212 HBDA= 0.9683419 |
| IMPR= 276.7924122 VDW= 0.0000000 eefxpot= -355.3376849 |
| hbond= 0.1153911 noe= 411.9600789 tDB= 40.8846519 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step= 62 ---- time= 0.40523 ---- delta_t= 0.0072164 --*
| E(kin)+E(poten)= 2280.762 E(kin)= 1703.458 temperature= 2481.097 |
| E(poten)= 577.3043546 grad= 13.8346115 ANGL= 58.5783541 |
| BOND= 3.8819253 CDIH= 144.7389555 HBDA= 0.6199474 |
| IMPR= 311.6000956 VDW= 0.0000000 eefxpot= -360.9538454 |
| hbond= 2.3937282 noe= 375.5375560 tDB= 40.9076380 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 2462.50
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step= 0 ---- time= 0 ---- delta_t= 0.0072164 --*
| E(kin)+E(poten)= 2285.250 E(kin)= 1703.458 temperature= 2481.097 |
| E(poten)= 581.7925684 grad= 13.8841198 ANGL= 58.7717494 |
| BOND= 3.8819253 CDIH= 144.7389555 HBDA= 0.6199474 |
| IMPR= 314.1917877 VDW= 0.0000000 eefxpot= -363.9560306 |
| hbond= 2.3937282 noe= 379.2136594 tDB= 41.9368463 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step= 60 ---- time= 0.40434 ---- delta_t= 0.0053075 --*
| E(kin)+E(poten)= 2250.176 E(kin)= 1678.096 temperature= 2444.158 |
| E(poten)= 572.0794914 grad= 13.9869694 ANGL= 58.3950709 |
| BOND= 5.5024360 CDIH= 124.1739458 HBDA= 0.0536433 |
| IMPR= 269.3041523 VDW= 0.0000000 eefxpot= -337.3143513 |
| hbond= 4.1761521 noe= 405.3551717 tDB= 42.4332706 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 2450.00
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step= 0 ---- time= 0 ---- delta_t= 0.0053075 --*
| E(kin)+E(poten)= 2254.838 E(kin)= 1678.096 temperature= 2444.158 |
| E(poten)= 576.7421110 grad= 14.0312781 ANGL= 58.5878596 |
| BOND= 5.5024360 CDIH= 124.1739458 HBDA= 0.0536433 |
| IMPR= 271.5439942 VDW= 0.0000000 eefxpot= -340.1198439 |
| hbond= 4.1761521 noe= 409.3230673 tDB= 43.5008567 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step= 63 ---- time= 0.40132 ---- delta_t= 0.0064633 --*
| E(kin)+E(poten)= 2163.121 E(kin)= 1684.449 temperature= 2453.411 |
| E(poten)= 478.6720599 grad= 12.2054712 ANGL= 62.4770076 |
| BOND= 4.6714066 CDIH= 79.5434137 HBDA= 3.2204406 |
| IMPR= 259.9533038 VDW= 0.0000000 eefxpot= -346.7227763 |
| hbond= 8.3502376 noe= 364.1596166 tDB= 43.0194098 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 2437.50
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step= 0 ---- time= 0 ---- delta_t= 0.0064633 --*
| E(kin)+E(poten)= 2167.253 E(kin)= 1684.449 temperature= 2453.411 |
| E(poten)= 482.8037393 grad= 12.2551919 ANGL= 62.6832807 |
| BOND= 4.6714066 CDIH= 79.5434137 HBDA= 3.2204406 |
| IMPR= 262.1153000 VDW= 0.0000000 eefxpot= -349.6064223 |
| hbond= 8.3502376 noe= 367.7243305 tDB= 44.1017520 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step= 66 ---- time= 0.40037 ---- delta_t= 0.0059415 --*
| E(kin)+E(poten)= 2218.818 E(kin)= 1672.973 temperature= 2436.695 |
| E(poten)= 545.8455261 grad= 13.3669830 ANGL= 61.5942735 |
| BOND= 1.7612570 CDIH= 126.1009605 HBDA= 2.5763568 |
| IMPR= 250.2762765 VDW= 0.0000000 eefxpot= -325.9240536 |
| hbond= 13.6526800 noe= 371.2673174 tDB= 44.5404580 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 2425.00
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step= 0 ---- time= 0 ---- delta_t= 0.0059415 --*
| E(kin)+E(poten)= 2223.147 E(kin)= 1672.973 temperature= 2436.695 |
| E(poten)= 550.1745555 grad= 13.4133297 ANGL= 61.7976146 |
| BOND= 1.7612570 CDIH= 126.1009605 HBDA= 2.5763568 |
| IMPR= 252.3578273 VDW= 0.0000000 eefxpot= -328.6347678 |
| hbond= 13.6526800 noe= 374.9015775 tDB= 45.6610496 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step= 72 ---- time= 0.40486 ---- delta_t= 0.0060516 --*
| E(kin)+E(poten)= 2276.853 E(kin)= 1669.244 temperature= 2431.265 |
| E(poten)= 607.6082432 grad= 13.2745851 ANGL= 51.1366995 |
| BOND= 6.7689763 CDIH= 115.7561832 HBDA= 3.8170703 |
| IMPR= 297.2796661 VDW= 0.0000000 eefxpot= -294.2751685 |
| hbond= 6.7025762 noe= 374.5207158 tDB= 45.9015242 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 2412.50
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step= 0 ---- time= 0 ---- delta_t= 0.0060516 --*
| E(kin)+E(poten)= 2281.867 E(kin)= 1669.244 temperature= 2431.265 |
| E(poten)= 612.6229710 grad= 13.3253004 ANGL= 51.3055297 |
| BOND= 6.7689763 CDIH= 115.7561832 HBDA= 3.8170703 |
| IMPR= 299.7521652 VDW= 0.0000000 eefxpot= -296.7226790 |
| hbond= 6.7025762 noe= 378.1867729 tDB= 47.0563761 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step= 69 ---- time= 0.40434 ---- delta_t= 0.0053701 --*
| E(kin)+E(poten)= 2156.017 E(kin)= 1661.053 temperature= 2419.334 |
| E(poten)= 494.9637951 grad= 13.4303917 ANGL= 75.0458546 |
| BOND= 1.7026541 CDIH= 130.1489386 HBDA= 3.3503079 |
| IMPR= 212.4446915 VDW= 0.0000000 eefxpot= -336.6986172 |
| hbond= 2.2043885 noe= 359.7858300 tDB= 46.9797470 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 2400.00
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step= 0 ---- time= 0 ---- delta_t= 0.0053701 --*
| E(kin)+E(poten)= 2159.935 E(kin)= 1661.053 temperature= 2419.334 |
| E(poten)= 498.8820155 grad= 13.4733874 ANGL= 75.2936094 |
| BOND= 1.7026541 CDIH= 130.1489386 HBDA= 3.3503079 |
| IMPR= 214.2116087 VDW= 0.0000000 eefxpot= -339.4989629 |
| hbond= 2.2043885 noe= 363.3077372 tDB= 48.1617339 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step= 67 ---- time= 0.40115 ---- delta_t= 0.0057232 --*
| E(kin)+E(poten)= 2156.212 E(kin)= 1639.675 temperature= 2388.197 |
| E(poten)= 516.5368185 grad= 12.4744127 ANGL= 56.9747436 |
| BOND= 2.3874850 CDIH= 107.1341854 HBDA= 1.7399878 |
| IMPR= 239.0191704 VDW= 0.0000000 eefxpot= -320.1476998 |
| hbond= 13.7247906 noe= 367.4080023 tDB= 48.2961530 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 2387.50
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step= 0 ---- time= 0 ---- delta_t= 0.0057232 --*
| E(kin)+E(poten)= 2160.537 E(kin)= 1639.675 temperature= 2388.197 |
| E(poten)= 520.8617942 grad= 12.5259946 ANGL= 57.1628487 |
| BOND= 2.3874850 CDIH= 107.1341854 HBDA= 1.7399878 |
| IMPR= 241.0070867 VDW= 0.0000000 eefxpot= -322.8103599 |
| hbond= 13.7247906 noe= 371.0045024 tDB= 49.5112676 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step= 65 ---- time= 0.40455 ---- delta_t= 0.0063702 --*
| E(kin)+E(poten)= 2059.790 E(kin)= 1646.439 temperature= 2398.049 |
| E(poten)= 413.3510754 grad= 12.7542579 ANGL= 46.9263094 |
| BOND= 14.3862130 CDIH= 122.5732693 HBDA= 0.0000000 |
| IMPR= 220.3381493 VDW= 0.0000000 eefxpot= -400.5499508 |
| hbond= 4.9284166 noe= 355.9929267 tDB= 48.7557419 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 2375.00
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step= 0 ---- time= 0 ---- delta_t= 0.0063702 --*
| E(kin)+E(poten)= 2063.158 E(kin)= 1646.439 temperature= 2398.049 |
| E(poten)= 416.7184760 grad= 12.7929203 ANGL= 47.0812279 |
| BOND= 14.3862130 CDIH= 122.5732693 HBDA= 0.0000000 |
| IMPR= 222.1707618 VDW= 0.0000000 eefxpot= -403.8814340 |
| hbond= 4.9284166 noe= 359.4776393 tDB= 49.9823821 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step= 62 ---- time= 0.40363 ---- delta_t= 0.0070377 --*
| E(kin)+E(poten)= 2013.553 E(kin)= 1626.704 temperature= 2369.304 |
| E(poten)= 386.8496561 grad= 11.9955540 ANGL= 50.3110307 |
| BOND= 4.1327802 CDIH= 107.9792089 HBDA= 0.0700165 |
| IMPR= 184.5204431 VDW= 0.0000000 eefxpot= -358.6474784 |
| hbond= 2.2059947 noe= 346.0068618 tDB= 50.2707985 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 2362.50
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step= 0 ---- time= 0 ---- delta_t= 0.0070377 --*
| E(kin)+E(poten)= 2016.923 E(kin)= 1626.704 temperature= 2369.304 |
| E(poten)= 390.2193004 grad= 12.0375457 ANGL= 50.4771377 |
| BOND= 4.1327802 CDIH= 107.9792089 HBDA= 0.0700165 |
| IMPR= 186.0550992 VDW= 0.0000000 eefxpot= -361.6303487 |
| hbond= 2.2059947 noe= 349.3938211 tDB= 51.5355908 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step= 64 ---- time= 0.40034 ---- delta_t= 0.0072521 --*
| E(kin)+E(poten)= 2005.173 E(kin)= 1629.385 temperature= 2373.209 |
| E(poten)= 375.7878770 grad= 12.2677009 ANGL= 55.8660198 |
| BOND= 10.0707596 CDIH= 54.6075982 HBDA= 4.7116015 |
| IMPR= 295.0024912 VDW= 0.0000000 eefxpot= -381.6059328 |
| hbond= 1.8966603 noe= 283.5227520 tDB= 51.7159272 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 2350.00
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step= 0 ---- time= 0 ---- delta_t= 0.0072521 --*
| E(kin)+E(poten)= 2008.713 E(kin)= 1629.385 temperature= 2373.209 |
| E(poten)= 379.3284956 grad= 12.3244075 ANGL= 56.0504499 |
| BOND= 10.0707596 CDIH= 54.6075982 HBDA= 4.7116015 |
| IMPR= 297.4560579 VDW= 0.0000000 eefxpot= -384.7797895 |
| hbond= 1.8966603 noe= 286.2981020 tDB= 53.0170557 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step= 62 ---- time= 0.40492 ---- delta_t= 0.0064638 --*
| E(kin)+E(poten)= 2012.248 E(kin)= 1626.481 temperature= 2368.980 |
| E(poten)= 385.7667628 grad= 12.3179393 ANGL= 77.1015095 |
| BOND= 1.0104871 CDIH= 59.6839551 HBDA= 0.5789590 |
| IMPR= 267.4239034 VDW= 0.0000000 eefxpot= -342.0409288 |
| hbond= 6.6999586 noe= 263.0481930 tDB= 52.2607258 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 2337.50
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step= 0 ---- time= 0 ---- delta_t= 0.0064638 --*
| E(kin)+E(poten)= 2015.772 E(kin)= 1626.481 temperature= 2368.980 |
| E(poten)= 389.2904890 grad= 12.3742662 ANGL= 77.3560608 |
| BOND= 1.0104871 CDIH= 59.6839551 HBDA= 0.5789590 |
| IMPR= 269.6480976 VDW= 0.0000000 eefxpot= -344.8857210 |
| hbond= 6.6999586 noe= 265.6231205 tDB= 53.5755714 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step= 64 ---- time= 0.40086 ---- delta_t= 0.0064429 --*
| E(kin)+E(poten)= 1973.538 E(kin)= 1605.024 temperature= 2337.728 |
| E(poten)= 368.5133458 grad= 11.9957480 ANGL= 60.9803543 |
| BOND= 1.0316869 CDIH= 70.9477126 HBDA= 12.0265586 |
| IMPR= 212.1578740 VDW= 0.0000000 eefxpot= -329.8764450 |
| hbond= 4.8638089 noe= 282.5181297 tDB= 53.8636658 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 2325.00
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step= 0 ---- time= 0 ---- delta_t= 0.0064429 --*
| E(kin)+E(poten)= 1976.881 E(kin)= 1605.024 temperature= 2337.728 |
| E(poten)= 371.8563145 grad= 12.0506382 ANGL= 61.1816809 |
| BOND= 1.0316869 CDIH= 70.9477126 HBDA= 12.0265586 |
| IMPR= 213.9223938 VDW= 0.0000000 eefxpot= -332.6200316 |
| hbond= 4.8638089 noe= 285.2836692 tDB= 55.2188353 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step= 68 ---- time= 0.4049 ---- delta_t= 0.0062995 --*
| E(kin)+E(poten)= 1952.013 E(kin)= 1595.227 temperature= 2323.458 |
| E(poten)= 356.7862040 grad= 13.1753132 ANGL= 85.0982251 |
| BOND= 1.3906156 CDIH= 98.8066849 HBDA= 2.1664225 |
| IMPR= 236.9284685 VDW= 0.0000000 eefxpot= -425.4937774 |
| hbond= 3.7135907 noe= 299.0462771 tDB= 55.1296969 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 2312.50
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step= 0 ---- time= 0 ---- delta_t= 0.0062995 --*
| E(kin)+E(poten)= 1955.040 E(kin)= 1595.227 temperature= 2323.458 |
| E(poten)= 359.8131000 grad= 13.2285437 ANGL= 85.3791732 |
| BOND= 1.3906156 CDIH= 98.8066849 HBDA= 2.1664225 |
| IMPR= 238.8990665 VDW= 0.0000000 eefxpot= -429.0327240 |
| hbond= 3.7135907 noe= 301.9735386 tDB= 56.5167320 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step= 67 ---- time= 0.40404 ---- delta_t= 0.0061063 --*
| E(kin)+E(poten)= 1978.267 E(kin)= 1574.166 temperature= 2292.782 |
| E(poten)= 404.1017362 grad= 13.8681453 ANGL= 87.3348399 |
| BOND= 2.2969001 CDIH= 110.5399956 HBDA= 2.7166537 |
| IMPR= 277.9263954 VDW= 0.0000000 eefxpot= -409.3400657 |
| hbond= 2.4001574 noe= 272.6181731 tDB= 57.6086867 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 2300.00
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step= 0 ---- time= 0 ---- delta_t= 0.0061063 --*
| E(kin)+E(poten)= 1981.581 E(kin)= 1574.166 temperature= 2292.782 |
| E(poten)= 407.4151185 grad= 13.9210634 ANGL= 87.6231651 |
| BOND= 2.2969001 CDIH= 110.5399956 HBDA= 2.7166537 |
| IMPR= 280.2378967 VDW= 0.0000000 eefxpot= -412.7445286 |
| hbond= 2.4001574 noe= 275.2868041 tDB= 59.0580743 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step= 66 ---- time= 0.40648 ---- delta_t= 0.0067228 --*
| E(kin)+E(poten)= 1947.783 E(kin)= 1576.529 temperature= 2296.225 |
| E(poten)= 371.2532612 grad= 13.9797086 ANGL= 75.8366754 |
| BOND= 5.0423535 CDIH= 124.5754695 HBDA= 0.4832779 |
| IMPR= 249.6485696 VDW= 0.0000000 eefxpot= -407.9908267 |
| hbond= 10.9627442 noe= 253.7456894 tDB= 58.9493085 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 2287.50
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step= 0 ---- time= 0 ---- delta_t= 0.0067228 --*
| E(kin)+E(poten)= 1950.683 E(kin)= 1576.529 temperature= 2296.225 |
| E(poten)= 374.1536960 grad= 14.0266650 ANGL= 76.0870460 |
| BOND= 5.0423535 CDIH= 124.5754695 HBDA= 0.4832779 |
| IMPR= 251.7248929 VDW= 0.0000000 eefxpot= -411.3840801 |
| hbond= 10.9627442 noe= 256.2295546 tDB= 60.4324376 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step= 63 ---- time= 0.40287 ---- delta_t= 0.0062043 --*
| E(kin)+E(poten)= 1985.376 E(kin)= 1544.475 temperature= 2249.537 |
| E(poten)= 440.9012097 grad= 14.1642765 ANGL= 75.0599707 |
| BOND= 2.9415633 CDIH= 115.7560994 HBDA= 1.4250979 |
| IMPR= 313.9095899 VDW= 0.0000000 eefxpot= -411.2187204 |
| hbond= 1.8173475 noe= 281.3573552 tDB= 59.8529063 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 2275.00
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step= 0 ---- time= 0 ---- delta_t= 0.0062043 --*
| E(kin)+E(poten)= 1989.074 E(kin)= 1544.475 temperature= 2249.537 |
| E(poten)= 444.5996576 grad= 14.2181785 ANGL= 75.3077794 |
| BOND= 2.9415633 CDIH= 115.7560994 HBDA= 1.4250979 |
| IMPR= 316.5204837 VDW= 0.0000000 eefxpot= -414.6389677 |
| hbond= 1.8173475 noe= 284.1114931 tDB= 61.3587610 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step= 74 ---- time= 0.40009 ---- delta_t= 0.0059359 --*
| E(kin)+E(poten)= 1907.329 E(kin)= 1589.516 temperature= 2315.140 |
| E(poten)= 317.8124531 grad= 10.6360360 ANGL= 49.4611937 |
| BOND= 1.1117589 CDIH= 43.4645627 HBDA= 1.7965539 |
| IMPR= 263.7708259 VDW= 0.0000000 eefxpot= -432.3106826 |
| hbond= 10.0526916 noe= 319.4063527 tDB= 61.0591963 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 2262.50
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step= 0 ---- time= 0 ---- delta_t= 0.0059359 --*
| E(kin)+E(poten)= 1910.753 E(kin)= 1589.516 temperature= 2315.140 |
| E(poten)= 321.2367772 grad= 10.6937017 ANGL= 49.6244884 |
| BOND= 1.1117589 CDIH= 43.4645627 HBDA= 1.7965539 |
| IMPR= 265.9646414 VDW= 0.0000000 eefxpot= -435.9062656 |
| hbond= 10.0526916 noe= 322.5329428 tDB= 62.5954030 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step= 73 ---- time= 0.40325 ---- delta_t= 0.0054932 --*
| E(kin)+E(poten)= 1948.252 E(kin)= 1574.212 temperature= 2292.850 |
| E(poten)= 374.0402877 grad= 10.9431240 ANGL= 63.4454224 |
| BOND= 1.7861764 CDIH= 42.8891219 HBDA= 1.9910694 |
| IMPR= 236.1636827 VDW= 0.0000000 eefxpot= -383.1992455 |
| hbond= 5.7455268 noe= 342.7984298 tDB= 62.4201038 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 2250.00
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step= 0 ---- time= 0 ---- delta_t= 0.0054932 --*
| E(kin)+E(poten)= 1952.165 E(kin)= 1574.212 temperature= 2292.850 |
| E(poten)= 377.9529279 grad= 11.0015961 ANGL= 63.6548832 |
| BOND= 1.7861764 CDIH= 42.8891219 HBDA= 1.9910694 |
| IMPR= 238.1278068 VDW= 0.0000000 eefxpot= -386.3862336 |
| hbond= 5.7455268 noe= 346.1540105 tDB= 63.9905666 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step= 74 ---- time= 0.40324 ---- delta_t= 0.0066937 --*
| E(kin)+E(poten)= 1857.734 E(kin)= 1567.725 temperature= 2283.402 |
| E(poten)= 290.0086832 grad= 11.5293535 ANGL= 58.9400390 |
| BOND= 0.4627075 CDIH= 51.8713057 HBDA= 2.0997670 |
| IMPR= 268.4553340 VDW= 0.0000000 eefxpot= -449.1253709 |
| hbond= 4.4640094 noe= 288.7813685 tDB= 64.0595230 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 2237.50
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step= 0 ---- time= 0 ---- delta_t= 0.0066937 --*
| E(kin)+E(poten)= 1860.865 E(kin)= 1567.725 temperature= 2283.402 |
| E(poten)= 293.1391197 grad= 11.5866498 ANGL= 59.1346211 |
| BOND= 0.4627075 CDIH= 51.8713057 HBDA= 2.0997670 |
| IMPR= 270.6881329 VDW= 0.0000000 eefxpot= -452.8608400 |
| hbond= 4.4640094 noe= 291.6082039 tDB= 65.6712122 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step= 66 ---- time= 0.40091 ---- delta_t= 0.0071913 --*
| E(kin)+E(poten)= 1806.369 E(kin)= 1527.504 temperature= 2224.819 |
| E(poten)= 278.8648466 grad= 11.4411414 ANGL= 55.8244777 |
| BOND= 0.6650328 CDIH= 73.0284617 HBDA= 0.4254431 |
| IMPR= 248.3541647 VDW= 0.0000000 eefxpot= -419.3373173 |
| hbond= 1.6657033 noe= 252.6269656 tDB= 65.6119150 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 2225.00
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step= 0 ---- time= 0 ---- delta_t= 0.0071913 --*
| E(kin)+E(poten)= 1809.255 E(kin)= 1527.504 temperature= 2224.819 |
| E(poten)= 281.7507235 grad= 11.4947613 ANGL= 56.0087881 |
| BOND= 0.6650328 CDIH= 73.0284617 HBDA= 0.4254431 |
| IMPR= 250.4197383 VDW= 0.0000000 eefxpot= -422.8249661 |
| hbond= 1.6657033 noe= 255.0998615 tDB= 67.2626609 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step= 66 ---- time= 0.40215 ---- delta_t= 0.0059055 --*
| E(kin)+E(poten)= 1786.987 E(kin)= 1516.225 temperature= 2208.391 |
| E(poten)= 270.7615509 grad= 12.8029260 ANGL= 70.2121987 |
| BOND= 4.2575739 CDIH= 82.4064714 HBDA= 0.9053628 |
| IMPR= 229.2405216 VDW= 0.0000000 eefxpot= -444.3513385 |
| hbond= 0.4370559 noe= 260.7910237 tDB= 66.8626814 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 2212.50
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step= 0 ---- time= 0 ---- delta_t= 0.0059055 --*
| E(kin)+E(poten)= 1789.664 E(kin)= 1516.225 temperature= 2208.391 |
| E(poten)= 273.4392903 grad= 12.8551022 ANGL= 70.4439887 |
| BOND= 4.2575739 CDIH= 82.4064714 HBDA= 0.9053628 |
| IMPR= 231.1471578 VDW= 0.0000000 eefxpot= -448.0470914 |
| hbond= 0.4370559 noe= 263.3438553 tDB= 68.5449160 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step= 73 ---- time= 0.40344 ---- delta_t= 0.0053285 --*
| E(kin)+E(poten)= 1845.906 E(kin)= 1504.434 temperature= 2191.217 |
| E(poten)= 341.4718071 grad= 13.1886216 ANGL= 74.2898720 |
| BOND= 4.3923664 CDIH= 92.9185907 HBDA= 5.8466370 |
| IMPR= 263.1508798 VDW= 0.0000000 eefxpot= -456.6849482 |
| hbond= 2.8958830 noe= 286.6553452 tDB= 68.0071813 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 2200.00
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step= 0 ---- time= 0 ---- delta_t= 0.0053285 --*
| E(kin)+E(poten)= 1849.058 E(kin)= 1504.434 temperature= 2191.217 |
| E(poten)= 344.6244943 grad= 13.2424881 ANGL= 74.5351366 |
| BOND= 4.3923664 CDIH= 92.9185907 HBDA= 5.8466370 |
| IMPR= 265.3394412 VDW= 0.0000000 eefxpot= -460.4830851 |
| hbond= 2.8958830 noe= 289.4613254 tDB= 69.7181992 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step= 80 ---- time= 0.40353 ---- delta_t= 0.0058879 --*
| E(kin)+E(poten)= 1812.650 E(kin)= 1520.896 temperature= 2215.195 |
| E(poten)= 291.7537706 grad= 12.4838836 ANGL= 53.5313059 |
| BOND= 3.7985881 CDIH= 89.3410498 HBDA= 4.3948326 |
| IMPR= 283.1740186 VDW= 0.0000000 eefxpot= -466.6115660 |
| hbond= 5.8730425 noe= 247.3174695 tDB= 70.9350296 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 2187.50
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step= 0 ---- time= 0 ---- delta_t= 0.0058879 --*
| E(kin)+E(poten)= 1815.507 E(kin)= 1520.896 temperature= 2215.195 |
| E(poten)= 294.6104135 grad= 12.5386420 ANGL= 53.7080444 |
| BOND= 3.7985881 CDIH= 89.3410498 HBDA= 4.3948326 |
| IMPR= 285.5293068 VDW= 0.0000000 eefxpot= -470.4925885 |
| hbond= 5.8730425 noe= 249.7384432 tDB= 72.7196945 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step= 71 ---- time= 0.40364 ---- delta_t= 0.0064589 --*
| E(kin)+E(poten)= 1765.934 E(kin)= 1511.224 temperature= 2201.107 |
| E(poten)= 254.7100879 grad= 13.9980738 ANGL= 65.3428394 |
| BOND= 17.2921307 CDIH= 99.5177544 HBDA= 0.8347095 |
| IMPR= 275.7274464 VDW= 0.0000000 eefxpot= -489.0041778 |
| hbond= 9.3706340 noe= 202.9937049 tDB= 72.6350464 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 2175.00
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step= 0 ---- time= 0 ---- delta_t= 0.0064589 --*
| E(kin)+E(poten)= 1768.190 E(kin)= 1511.224 temperature= 2201.107 |
| E(poten)= 256.9665441 grad= 14.0489837 ANGL= 65.5585583 |
| BOND= 17.2921307 CDIH= 99.5177544 HBDA= 0.8347095 |
| IMPR= 278.0206002 VDW= 0.0000000 eefxpot= -493.0710989 |
| hbond= 9.3706340 noe= 204.9807668 tDB= 74.4624892 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step= 66 ---- time= 0.40428 ---- delta_t= 0.0067646 --*
| E(kin)+E(poten)= 1793.202 E(kin)= 1489.105 temperature= 2168.891 |
| E(poten)= 304.0971469 grad= 13.3664148 ANGL= 81.8884199 |
| BOND= 0.9363850 CDIH= 63.1496307 HBDA= 3.1248980 |
| IMPR= 292.6194443 VDW= 0.0000000 eefxpot= -470.0786909 |
| hbond= 3.3486319 noe= 254.9621580 tDB= 74.1462700 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 2162.50
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step= 0 ---- time= 0 ---- delta_t= 0.0067646 --*
| E(kin)+E(poten)= 1796.358 E(kin)= 1489.105 temperature= 2168.891 |
| E(poten)= 307.2527777 grad= 13.4290461 ANGL= 82.1587668 |
| BOND= 0.9363850 CDIH= 63.1496307 HBDA= 3.1248980 |
| IMPR= 295.0532005 VDW= 0.0000000 eefxpot= -473.9884001 |
| hbond= 3.3486319 noe= 257.4579298 tDB= 76.0117352 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step= 71 ---- time= 0.40503 ---- delta_t= 0.0065752 --*
| E(kin)+E(poten)= 1784.183 E(kin)= 1512.731 temperature= 2203.301 |
| E(poten)= 271.4528886 grad= 12.6860482 ANGL= 46.3142525 |
| BOND= 2.5993753 CDIH= 92.9497215 HBDA= 3.8926276 |
| IMPR= 269.4973403 VDW= 0.0000000 eefxpot= -463.9231340 |
| hbond= 1.8781916 noe= 241.9628996 tDB= 76.2816142 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 2150.00
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step= 0 ---- time= 0 ---- delta_t= 0.0065752 --*
| E(kin)+E(poten)= 1787.007 E(kin)= 1512.731 temperature= 2203.301 |
| E(poten)= 274.2764953 grad= 12.7395309 ANGL= 46.4671641 |
| BOND= 2.5993753 CDIH= 92.9497215 HBDA= 3.8926276 |
| IMPR= 271.7387386 VDW= 0.0000000 eefxpot= -467.7815635 |
| hbond= 1.8781916 noe= 244.3314167 tDB= 78.2008234 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step= 75 ---- time= 0.40323 ---- delta_t= 0.0056912 --*
| E(kin)+E(poten)= 1804.136 E(kin)= 1473.423 temperature= 2146.050 |
| E(poten)= 330.7126536 grad= 13.6474158 ANGL= 57.1797678 |
| BOND= 7.5745753 CDIH= 101.5036761 HBDA= 2.1492820 |
| IMPR= 286.9743606 VDW= 0.0000000 eefxpot= -493.5285395 |
| hbond= 12.1424662 noe= 277.8314882 tDB= 78.8855770 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 2137.50
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step= 0 ---- time= 0 ---- delta_t= 0.0056912 --*
| E(kin)+E(poten)= 1807.311 E(kin)= 1473.423 temperature= 2146.050 |
| E(poten)= 333.8877368 grad= 13.7017687 ANGL= 57.3685428 |
| BOND= 7.5745753 CDIH= 101.5036761 HBDA= 2.1492820 |
| IMPR= 289.3612539 VDW= 0.0000000 eefxpot= -497.6334358 |
| hbond= 12.1424662 noe= 280.5510929 tDB= 80.8702835 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step= 82 ---- time= 0.40315 ---- delta_t= 0.0057691 --*
| E(kin)+E(poten)= 1733.279 E(kin)= 1481.281 temperature= 2157.495 |
| E(poten)= 251.9977876 grad= 12.7212543 ANGL= 59.3024173 |
| BOND= 2.4892794 CDIH= 80.4970858 HBDA= 1.1900990 |
| IMPR= 280.3219044 VDW= 0.0000000 eefxpot= -487.6843547 |
| hbond= 3.7688323 noe= 231.0281029 tDB= 81.0844212 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 2125.00
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step= 0 ---- time= 0 ---- delta_t= 0.0057691 --*
| E(kin)+E(poten)= 1736.052 E(kin)= 1481.281 temperature= 2157.495 |
| E(poten)= 254.7704819 grad= 12.7790398 ANGL= 59.4981975 |
| BOND= 2.4892794 CDIH= 80.4970858 HBDA= 1.1900990 |
| IMPR= 282.6533269 VDW= 0.0000000 eefxpot= -491.7403997 |
| hbond= 3.7688323 noe= 233.2896139 tDB= 83.1244469 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step= 72 ---- time= 0.40243 ---- delta_t= 0.0059791 --*
| E(kin)+E(poten)= 1663.112 E(kin)= 1424.145 temperature= 2074.276 |
| E(poten)= 238.9663970 grad= 12.8937921 ANGL= 59.3329507 |
| BOND= 3.0763607 CDIH= 106.8331809 HBDA= 1.2974404 |
| IMPR= 225.8281142 VDW= 0.0000000 eefxpot= -491.9506421 |
| hbond= 4.9749002 noe= 246.5989658 tDB= 82.9751263 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 2112.50
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step= 0 ---- time= 0 ---- delta_t= 0.0059791 --*
| E(kin)+E(poten)= 1665.596 E(kin)= 1424.145 temperature= 2074.276 |
| E(poten)= 241.4504019 grad= 12.9422508 ANGL= 59.5288375 |
| BOND= 3.0763607 CDIH= 106.8331809 HBDA= 1.2974404 |
| IMPR= 227.7063498 VDW= 0.0000000 eefxpot= -496.0422461 |
| hbond= 4.9749002 noe= 249.0128498 tDB= 85.0627287 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step= 66 ---- time= 0.40514 ---- delta_t= 0.0061713 --*
| E(kin)+E(poten)= 1721.928 E(kin)= 1468.878 temperature= 2139.430 |
| E(poten)= 253.0503727 grad= 12.6036835 ANGL= 63.8180935 |
| BOND= 3.7416633 CDIH= 96.2196329 HBDA= 3.4158557 |
| IMPR= 232.4294671 VDW= 0.0000000 eefxpot= -502.2795669 |
| hbond= 12.3029848 noe= 258.8778843 tDB= 84.5243581 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 2100.00
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step= 0 ---- time= 0 ---- delta_t= 0.0061713 --*
| E(kin)+E(poten)= 1724.555 E(kin)= 1468.878 temperature= 2139.430 |
| E(poten)= 255.6773580 grad= 12.6536474 ANGL= 64.0287807 |
| BOND= 3.7416633 CDIH= 96.2196329 HBDA= 3.4158557 |
| IMPR= 234.3626032 VDW= 0.0000000 eefxpot= -506.4570697 |
| hbond= 12.3029848 noe= 261.4119827 tDB= 86.6509245 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step= 71 ---- time= 0.40211 ---- delta_t= 0.0060639 --*
| E(kin)+E(poten)= 1660.134 E(kin)= 1438.721 temperature= 2095.506 |
| E(poten)= 221.4127096 grad= 12.3391245 ANGL= 76.3890122 |
| BOND= 3.8878224 CDIH= 72.8201512 HBDA= 0.1566198 |
| IMPR= 222.2453715 VDW= 0.0000000 eefxpot= -480.5811227 |
| hbond= 0.7154184 noe= 238.0730430 tDB= 87.7063938 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 2087.50
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step= 0 ---- time= 0 ---- delta_t= 0.0060639 --*
| E(kin)+E(poten)= 1662.775 E(kin)= 1438.721 temperature= 2095.506 |
| E(poten)= 224.0534279 grad= 12.3921306 ANGL= 76.6412027 |
| BOND= 3.8878224 CDIH= 72.8201512 HBDA= 0.1566198 |
| IMPR= 224.0937643 VDW= 0.0000000 eefxpot= -484.5780685 |
| hbond= 0.7154184 noe= 240.4034858 tDB= 89.9130318 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step= 72 ---- time= 0.40542 ---- delta_t= 0.0059743 --*
| E(kin)+E(poten)= 1747.542 E(kin)= 1440.696 temperature= 2098.383 |
| E(poten)= 306.8461652 grad= 13.5847368 ANGL= 63.4130433 |
| BOND= 6.5858244 CDIH= 115.1443365 HBDA= 1.1235368 |
| IMPR= 271.8411142 VDW= 0.0000000 eefxpot= -476.2813025 |
| hbond= 2.9595407 noe= 232.8882248 tDB= 89.1718471 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 2075.00
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step= 0 ---- time= 0 ---- delta_t= 0.0059743 --*
| E(kin)+E(poten)= 1750.575 E(kin)= 1440.696 temperature= 2098.383 |
| E(poten)= 309.8783518 grad= 13.6387884 ANGL= 63.6224051 |
| BOND= 6.5858244 CDIH= 115.1443365 HBDA= 1.1235368 |
| IMPR= 274.1021068 VDW= 0.0000000 eefxpot= -480.2426917 |
| hbond= 2.9595407 noe= 235.1679314 tDB= 91.4153619 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step= 73 ---- time= 0.40016 ---- delta_t= 0.0060217 --*
| E(kin)+E(poten)= 1647.836 E(kin)= 1440.148 temperature= 2097.584 |
| E(poten)= 207.6879276 grad= 12.1382791 ANGL= 65.5309308 |
| BOND= 0.9794149 CDIH= 94.4115136 HBDA= 0.0000000 |
| IMPR= 206.9491116 VDW= 0.0000000 eefxpot= -524.8629247 |
| hbond= 8.3386963 noe= 264.3894565 tDB= 91.9517285 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 2062.50
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step= 0 ---- time= 0 ---- delta_t= 0.0060217 --*
| E(kin)+E(poten)= 1650.310 E(kin)= 1440.148 temperature= 2097.584 |
| E(poten)= 210.1617249 grad= 12.1876765 ANGL= 65.7472706 |
| BOND= 0.9794149 CDIH= 94.4115136 HBDA= 0.0000000 |
| IMPR= 208.6702650 VDW= 0.0000000 eefxpot= -529.2281021 |
| hbond= 8.3386963 noe= 266.9775167 tDB= 94.2651499 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step= 74 ---- time= 0.40388 ---- delta_t= 0.0060066 --*
| E(kin)+E(poten)= 1680.104 E(kin)= 1406.580 temperature= 2048.693 |
| E(poten)= 273.5242692 grad= 13.8046374 ANGL= 73.1421192 |
| BOND= 1.3628931 CDIH= 120.9166044 HBDA= 3.9064012 |
| IMPR= 252.7932858 VDW= 0.0000000 eefxpot= -550.6910733 |
| hbond= 6.3606792 noe= 272.0422933 tDB= 93.6910662 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 2050.00
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step= 0 ---- time= 0 ---- delta_t= 0.0060066 --*
| E(kin)+E(poten)= 1682.888 E(kin)= 1406.580 temperature= 2048.693 |
| E(poten)= 276.3082109 grad= 13.8583312 ANGL= 73.3836052 |
| BOND= 1.3628931 CDIH= 120.9166044 HBDA= 3.9064012 |
| IMPR= 254.8958307 VDW= 0.0000000 eefxpot= -555.2713085 |
| hbond= 6.3606792 noe= 274.7052303 tDB= 96.0482753 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step= 71 ---- time= 0.40529 ---- delta_t= 0.0059941 --*
| E(kin)+E(poten)= 1645.115 E(kin)= 1411.733 temperature= 2056.198 |
| E(poten)= 233.3820980 grad= 12.2547115 ANGL= 59.1508525 |
| BOND= 4.1391969 CDIH= 83.9467876 HBDA= 2.5139152 |
| IMPR= 245.3762264 VDW= 0.0000000 eefxpot= -503.8962590 |
| hbond= 6.4364997 noe= 240.0344527 tDB= 95.6804259 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 2037.50
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step= 0 ---- time= 0 ---- delta_t= 0.0059941 --*
| E(kin)+E(poten)= 1647.917 E(kin)= 1411.733 temperature= 2056.198 |
| E(poten)= 236.1841667 grad= 12.3096823 ANGL= 59.3461278 |
| BOND= 4.1391969 CDIH= 83.9467876 HBDA= 2.5139152 |
| IMPR= 247.4170517 VDW= 0.0000000 eefxpot= -508.0872284 |
| hbond= 6.4364997 noe= 242.3841340 tDB= 98.0876822 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step= 74 ---- time= 0.40536 ---- delta_t= 0.0059246 --*
| E(kin)+E(poten)= 1627.118 E(kin)= 1404.625 temperature= 2045.845 |
| E(poten)= 222.4928376 grad= 13.3689348 ANGL= 80.3203298 |
| BOND= 7.7837823 CDIH= 69.3373794 HBDA= 5.0873200 |
| IMPR= 269.5545602 VDW= 0.0000000 eefxpot= -531.2167424 |
| hbond= 4.8956873 noe= 218.4788932 tDB= 98.2516278 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 2025.00
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step= 0 ---- time= 0 ---- delta_t= 0.0059246 --*
| E(kin)+E(poten)= 1629.818 E(kin)= 1404.625 temperature= 2045.845 |
| E(poten)= 225.1924049 grad= 13.4309249 ANGL= 80.5855071 |
| BOND= 7.7837823 CDIH= 69.3373794 HBDA= 5.0873200 |
| IMPR= 271.7963974 VDW= 0.0000000 eefxpot= -535.6347773 |
| hbond= 4.8956873 noe= 220.6175246 tDB= 100.7235841 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step= 67 ---- time= 0.40443 ---- delta_t= 0.0063679 --*
| E(kin)+E(poten)= 1549.323 E(kin)= 1407.704 temperature= 2050.330 |
| E(poten)= 141.6184553 grad= 11.8169822 ANGL= 62.1431124 |
| BOND= 3.1231795 CDIH= 56.5331483 HBDA= 0.0000000 |
| IMPR= 242.7870688 VDW= 0.0000000 eefxpot= -536.3073486 |
| hbond= 0.9757338 noe= 212.2408883 tDB= 100.1226728 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 2012.50
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step= 0 ---- time= 0 ---- delta_t= 0.0063679 --*
| E(kin)+E(poten)= 1551.683 E(kin)= 1407.704 temperature= 2050.330 |
| E(poten)= 143.9789708 grad= 11.8766518 ANGL= 62.3482765 |
| BOND= 3.1231795 CDIH= 56.5331483 HBDA= 0.0000000 |
| IMPR= 244.8063498 VDW= 0.0000000 eefxpot= -540.7678631 |
| hbond= 0.9757338 noe= 214.3184561 tDB= 102.6416899 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step= 65 ---- time= 0.4061 ---- delta_t= 0.0065219 --*
| E(kin)+E(poten)= 1565.944 E(kin)= 1357.531 temperature= 1977.252 |
| E(poten)= 208.4135985 grad= 13.8466239 ANGL= 57.0260508 |
| BOND= 4.0229216 CDIH= 79.9495579 HBDA= 0.0000000 |
| IMPR= 306.9381340 VDW= 0.0000000 eefxpot= -532.7976968 |
| hbond= 1.9355455 noe= 189.1584574 tDB= 102.1806281 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 2000.00
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step= 0 ---- time= 0 ---- delta_t= 0.0065219 --*
| E(kin)+E(poten)= 1568.676 E(kin)= 1357.531 temperature= 1977.252 |
| E(poten)= 211.1458094 grad= 13.9122455 ANGL= 57.2143179 |
| BOND= 4.0229216 CDIH= 79.9495579 HBDA= 0.0000000 |
| IMPR= 309.4909852 VDW= 0.0000000 eefxpot= -537.2290562 |
| hbond= 1.9355455 noe= 191.0101102 tDB= 104.7514274 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step= 66 ---- time= 0.40499 ---- delta_t= 0.0056476 --*
| E(kin)+E(poten)= 1527.858 E(kin)= 1368.843 temperature= 1993.728 |
| E(poten)= 159.0151727 grad= 12.6689924 ANGL= 52.9622770 |
| BOND= 2.1256289 CDIH= 62.3129702 HBDA= 0.9639214 |
| IMPR= 256.0535961 VDW= 0.0000000 eefxpot= -542.0705172 |
| hbond= 3.2352622 noe= 218.0643031 tDB= 105.3677310 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 1987.50
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step= 0 ---- time= 0 ---- delta_t= 0.0056476 --*
| E(kin)+E(poten)= 1530.440 E(kin)= 1368.843 temperature= 1993.728 |
| E(poten)= 161.5967689 grad= 12.7321352 ANGL= 53.1371320 |
| BOND= 2.1256289 CDIH= 62.3129702 HBDA= 0.9639214 |
| IMPR= 258.1831991 VDW= 0.0000000 eefxpot= -546.5789287 |
| hbond= 3.2352622 noe= 220.1988835 tDB= 108.0187003 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step= 74 ---- time= 0.40065 ---- delta_t= 0.0056385 --*
| E(kin)+E(poten)= 1541.947 E(kin)= 1368.989 temperature= 1993.940 |
| E(poten)= 172.9583013 grad= 12.5359020 ANGL= 65.7077351 |
| BOND= 8.7469587 CDIH= 58.7172927 HBDA= 0.2372578 |
| IMPR= 257.4187445 VDW= 0.0000000 eefxpot= -572.7549017 |
| hbond= 10.0352312 noe= 237.9316242 tDB= 106.9183588 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 1975.00
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step= 0 ---- time= 0 ---- delta_t= 0.0056385 --*
| E(kin)+E(poten)= 1544.560 E(kin)= 1368.989 temperature= 1993.940 |
| E(poten)= 175.5716079 grad= 12.5955164 ANGL= 65.9246609 |
| BOND= 8.7469587 CDIH= 58.7172927 HBDA= 0.2372578 |
| IMPR= 259.5597117 VDW= 0.0000000 eefxpot= -577.5185385 |
| hbond= 10.0352312 noe= 240.2606881 tDB= 109.6083453 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step= 69 ---- time= 0.40641 ---- delta_t= 0.0072843 --*
| E(kin)+E(poten)= 1479.043 E(kin)= 1350.340 temperature= 1966.779 |
| E(poten)= 128.7027538 grad= 13.3007099 ANGL= 62.8313341 |
| BOND= 7.1090519 CDIH= 88.0911737 HBDA= 2.3294804 |
| IMPR= 214.9285914 VDW= 0.0000000 eefxpot= -550.5328761 |
| hbond= 8.0795339 noe= 185.3663998 tDB= 110.5000647 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 1962.50
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step= 0 ---- time= 0 ---- delta_t= 0.0072843 --*
| E(kin)+E(poten)= 1481.054 E(kin)= 1350.340 temperature= 1966.779 |
| E(poten)= 130.7134847 grad= 13.3531782 ANGL= 63.0387747 |
| BOND= 7.1090519 CDIH= 88.0911737 HBDA= 2.3294804 |
| IMPR= 216.7162086 VDW= 0.0000000 eefxpot= -555.1118017 |
| hbond= 8.0795339 noe= 187.1808895 tDB= 113.2801736 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step= 62 ---- time= 0.4011 ---- delta_t= 0.0063643 --*
| E(kin)+E(poten)= 1521.073 E(kin)= 1337.633 temperature= 1948.271 |
| E(poten)= 183.4393058 grad= 13.0559268 ANGL= 57.6609325 |
| BOND= 8.0093141 CDIH= 116.2833377 HBDA= 4.3425340 |
| IMPR= 219.4026161 VDW= 0.0000000 eefxpot= -566.5510914 |
| hbond= 14.4576504 noe= 215.6091034 tDB= 114.2249089 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 1950.00
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step= 0 ---- time= 0 ---- delta_t= 0.0063643 --*
| E(kin)+E(poten)= 1523.360 E(kin)= 1337.633 temperature= 1948.271 |
| E(poten)= 185.7268505 grad= 13.1024542 ANGL= 57.8512915 |
| BOND= 8.0093141 CDIH= 116.2833377 HBDA= 4.3425340 |
| IMPR= 221.2273638 VDW= 0.0000000 eefxpot= -571.2630351 |
| hbond= 14.4576504 noe= 217.7196635 tDB= 117.0987305 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step= 61 ---- time= 0.40707 ---- delta_t= 0.007708 --*
| E(kin)+E(poten)= 1506.888 E(kin)= 1334.994 temperature= 1944.427 |
| E(poten)= 171.8933594 grad= 13.6916024 ANGL= 53.8912443 |
| BOND= 14.3681134 CDIH= 112.2931400 HBDA= 5.3218514 |
| IMPR= 267.2365830 VDW= 0.0000000 eefxpot= -575.7544611 |
| hbond= 6.3704867 noe= 171.1713520 tDB= 116.9950496 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 1937.50
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step= 0 ---- time= 0 ---- delta_t= 0.007708 --*
| E(kin)+E(poten)= 1509.118 E(kin)= 1334.994 temperature= 1944.427 |
| E(poten)= 174.1243182 grad= 13.7435841 ANGL= 54.0691637 |
| BOND= 14.3681134 CDIH= 112.2931400 HBDA= 5.3218514 |
| IMPR= 269.4592957 VDW= 0.0000000 eefxpot= -580.5432393 |
| hbond= 6.3704867 noe= 172.8469159 tDB= 119.9385907 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step= 69 ---- time= 0.40343 ---- delta_t= 0.0055077 --*
| E(kin)+E(poten)= 1503.056 E(kin)= 1330.742 temperature= 1938.234 |
| E(poten)= 172.3132850 grad= 13.4085064 ANGL= 61.5296741 |
| BOND= 5.3092944 CDIH= 85.5229602 HBDA= 1.8641867 |
| IMPR= 261.3119528 VDW= 0.0000000 eefxpot= -515.8765672 |
| hbond= 1.8238981 noe= 150.4681560 tDB= 120.3597299 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 1925.00
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step= 0 ---- time= 0 ---- delta_t= 0.0055077 --*
| E(kin)+E(poten)= 1505.643 E(kin)= 1330.742 temperature= 1938.234 |
| E(poten)= 174.9002634 grad= 13.4697731 ANGL= 61.7328154 |
| BOND= 5.3092944 CDIH= 85.5229602 HBDA= 1.8641867 |
| IMPR= 263.4852762 VDW= 0.0000000 eefxpot= -520.1670965 |
| hbond= 1.8238981 noe= 151.9410530 tDB= 123.3878759 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step= 69 ---- time= 0.40091 ---- delta_t= 0.0061085 --*
| E(kin)+E(poten)= 1452.720 E(kin)= 1315.221 temperature= 1915.628 |
| E(poten)= 137.4993156 grad= 13.8227327 ANGL= 60.8862331 |
| BOND= 3.8926867 CDIH= 90.9155810 HBDA= 3.0006547 |
| IMPR= 230.7908911 VDW= 0.0000000 eefxpot= -577.1013382 |
| hbond= 0.3203831 noe= 202.8271492 tDB= 121.9670749 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 1912.50
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step= 0 ---- time= 0 ---- delta_t= 0.0061085 --*
| E(kin)+E(poten)= 1455.095 E(kin)= 1315.221 temperature= 1915.628 |
| E(poten)= 139.8740937 grad= 13.8846088 ANGL= 61.0872417 |
| BOND= 3.8926867 CDIH= 90.9155810 HBDA= 3.0006547 |
| IMPR= 232.7103886 VDW= 0.0000000 eefxpot= -581.9011143 |
| hbond= 0.3203831 noe= 204.8125881 tDB= 125.0356842 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step= 61 ---- time= 0.40715 ---- delta_t= 0.0079146 --*
| E(kin)+E(poten)= 1397.620 E(kin)= 1324.425 temperature= 1929.034 |
| E(poten)= 73.1952220 grad= 12.3876823 ANGL= 52.0199239 |
| BOND= 2.7266002 CDIH= 79.3986782 HBDA= 0.0000000 |
| IMPR= 252.3293650 VDW= 0.0000000 eefxpot= -655.4349269 |
| hbond= 5.5772182 noe= 212.4581922 tDB= 124.1201711 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 1900.00
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step= 0 ---- time= 0 ---- delta_t= 0.0079146 --*
| E(kin)+E(poten)= 1399.642 E(kin)= 1324.425 temperature= 1929.034 |
| E(poten)= 75.2168963 grad= 12.4458098 ANGL= 52.1916697 |
| BOND= 2.7266002 CDIH= 79.3986782 HBDA= 0.0000000 |
| IMPR= 254.4279624 VDW= 0.0000000 eefxpot= -660.8861117 |
| hbond= 5.5772182 noe= 214.5379094 tDB= 127.2429699 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step= 61 ---- time= 0.40433 ---- delta_t= 0.0059934 --*
| E(kin)+E(poten)= 1444.337 E(kin)= 1282.057 temperature= 1867.325 |
| E(poten)= 162.2798795 grad= 14.1573369 ANGL= 77.7503875 |
| BOND= 1.3380281 CDIH= 98.6668768 HBDA= 4.1198567 |
| IMPR= 269.8484144 VDW= 0.0000000 eefxpot= -646.1739965 |
| hbond= 6.6681012 noe= 222.1219284 tDB= 127.9402829 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 1887.50
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step= 0 ---- time= 0 ---- delta_t= 0.0059934 --*
| E(kin)+E(poten)= 1446.857 E(kin)= 1282.057 temperature= 1867.325 |
| E(poten)= 164.7997540 grad= 14.2188957 ANGL= 78.0070672 |
| BOND= 1.3380281 CDIH= 98.6668768 HBDA= 4.1198567 |
| IMPR= 272.0928055 VDW= 0.0000000 eefxpot= -651.5483736 |
| hbond= 6.6681012 noe= 224.2962313 tDB= 131.1591609 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step= 72 ---- time= 0.40122 ---- delta_t= 0.0060967 --*
| E(kin)+E(poten)= 1448.224 E(kin)= 1284.233 temperature= 1870.493 |
| E(poten)= 163.9912871 grad= 13.2712940 ANGL= 57.0706481 |
| BOND= 8.2835156 CDIH= 101.0123204 HBDA= 4.7392736 |
| IMPR= 212.8739889 VDW= 0.0000000 eefxpot= -582.1286402 |
| hbond= 4.6630526 noe= 225.3373121 tDB= 132.1398161 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 1875.00
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step= 0 ---- time= 0 ---- delta_t= 0.0060967 --*
| E(kin)+E(poten)= 1450.872 E(kin)= 1284.233 temperature= 1870.493 |
| E(poten)= 166.6389720 grad= 13.3253961 ANGL= 57.2590714 |
| BOND= 8.2835156 CDIH= 101.0123204 HBDA= 4.7392736 |
| IMPR= 214.6444590 VDW= 0.0000000 eefxpot= -586.9701964 |
| hbond= 4.6630526 noe= 227.5430960 tDB= 135.4643798 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step= 66 ---- time= 0.40347 ---- delta_t= 0.0059063 --*
| E(kin)+E(poten)= 1408.342 E(kin)= 1290.745 temperature= 1879.978 |
| E(poten)= 117.5972773 grad= 13.4921033 ANGL= 72.3682366 |
| BOND= 4.1343837 CDIH= 89.5145312 HBDA= 3.9511511 |
| IMPR= 258.1760656 VDW= 0.0000000 eefxpot= -632.1897700 |
| hbond= 0.4647985 noe= 187.6980670 tDB= 133.4798135 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 1862.50
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step= 0 ---- time= 0 ---- delta_t= 0.0059063 --*
| E(kin)+E(poten)= 1410.666 E(kin)= 1290.745 temperature= 1879.978 |
| E(poten)= 119.9210302 grad= 13.5523202 ANGL= 72.6071460 |
| BOND= 4.1343837 CDIH= 89.5145312 HBDA= 3.9511511 |
| IMPR= 260.3233694 VDW= 0.0000000 eefxpot= -637.4478231 |
| hbond= 0.4647985 noe= 189.5353987 tDB= 136.8380746 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step= 58 ---- time= 0.40775 ---- delta_t= 0.0080398 --*
| E(kin)+E(poten)= 1384.303 E(kin)= 1289.578 temperature= 1878.279 |
| E(poten)= 94.7241856 grad= 13.3111793 ANGL= 71.7529041 |
| BOND= 15.3240761 CDIH= 72.9080594 HBDA= 2.1160542 |
| IMPR= 226.8414423 VDW= 0.0000000 eefxpot= -599.3191298 |
| hbond= 0.2554561 noe= 169.3272723 tDB= 135.5180510 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 1850.00
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step= 0 ---- time= 0 ---- delta_t= 0.0080398 --*
| E(kin)+E(poten)= 1386.509 E(kin)= 1289.578 temperature= 1878.279 |
| E(poten)= 96.9301516 grad= 13.3677512 ANGL= 71.9897947 |
| BOND= 15.3240761 CDIH= 72.9080594 HBDA= 2.1160542 |
| IMPR= 228.7281264 VDW= 0.0000000 eefxpot= -604.3037829 |
| hbond= 0.2554561 noe= 170.9847786 tDB= 138.9275889 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step= 64 ---- time= 0.40426 ---- delta_t= 0.0063897 --*
| E(kin)+E(poten)= 1268.427 E(kin)= 1241.566 temperature= 1808.349 |
| E(poten)= 26.8603575 grad= 13.4280401 ANGL= 68.5100329 |
| BOND= 12.9300365 CDIH= 47.2555938 HBDA= 0.7511695 |
| IMPR= 244.7545464 VDW= 0.0000000 eefxpot= -617.5675744 |
| hbond= 4.8987344 noe= 124.8582679 tDB= 140.4695505 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 1837.50
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step= 0 ---- time= 0 ---- delta_t= 0.0063897 --*
| E(kin)+E(poten)= 1270.308 E(kin)= 1241.566 temperature= 1808.349 |
| E(poten)= 28.7422125 grad= 13.4914631 ANGL= 68.7362157 |
| BOND= 12.9300365 CDIH= 47.2555938 HBDA= 0.7511695 |
| IMPR= 246.7901577 VDW= 0.0000000 eefxpot= -622.7038528 |
| hbond= 4.8987344 noe= 126.0804846 tDB= 144.0036732 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step= 69 ---- time= 0.40124 ---- delta_t= 0.0061096 --*
| E(kin)+E(poten)= 1299.066 E(kin)= 1250.212 temperature= 1820.941 |
| E(poten)= 48.8542816 grad= 13.2825183 ANGL= 61.8692183 |
| BOND= 4.3014125 CDIH= 112.2045194 HBDA= 2.3037074 |
| IMPR= 232.2354654 VDW= 0.0000000 eefxpot= -664.3109669 |
| hbond= 1.5392873 noe= 153.4460751 tDB= 145.2655630 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 1825.00
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step= 0 ---- time= 0 ---- delta_t= 0.0061096 --*
| E(kin)+E(poten)= 1300.833 E(kin)= 1250.212 temperature= 1820.941 |
| E(poten)= 50.6217346 grad= 13.3370007 ANGL= 62.0734731 |
| BOND= 4.3014125 CDIH= 112.2045194 HBDA= 2.3037074 |
| IMPR= 234.1670009 VDW= 0.0000000 eefxpot= -669.8361361 |
| hbond= 1.5392873 noe= 154.9481266 tDB= 148.9203434 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step= 75 ---- time= 0.40427 ---- delta_t= 0.0054684 --*
| E(kin)+E(poten)= 1293.700 E(kin)= 1269.835 temperature= 1849.522 |
| E(poten)= 23.8653093 grad= 12.8757307 ANGL= 62.4147650 |
| BOND= 2.7428807 CDIH= 69.1644059 HBDA= 1.8942291 |
| IMPR= 217.3477957 VDW= 0.0000000 eefxpot= -670.9774632 |
| hbond= 0.2675224 noe= 193.1433009 tDB= 147.8678728 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 1812.50
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step= 0 ---- time= 0 ---- delta_t= 0.0054684 --*
| E(kin)+E(poten)= 1295.744 E(kin)= 1269.835 temperature= 1849.522 |
| E(poten)= 25.9093812 grad= 12.9354398 ANGL= 62.6208251 |
| BOND= 2.7428807 CDIH= 69.1644059 HBDA= 1.8942291 |
| IMPR= 219.1554980 VDW= 0.0000000 eefxpot= -676.5580466 |
| hbond= 0.2675224 noe= 195.0339381 tDB= 151.5881285 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step= 67 ---- time= 0.40108 ---- delta_t= 0.0072936 --*
| E(kin)+E(poten)= 1318.732 E(kin)= 1256.331 temperature= 1829.854 |
| E(poten)= 62.4014048 grad= 13.2937106 ANGL= 64.9671350 |
| BOND= 2.0246484 CDIH= 75.7383877 HBDA= 2.3511710 |
| IMPR= 269.4394085 VDW= 0.0000000 eefxpot= -695.2616178 |
| hbond= 2.5664422 noe= 189.9352989 tDB= 150.6405310 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 1800.00
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step= 0 ---- time= 0 ---- delta_t= 0.0072936 --*
| E(kin)+E(poten)= 1321.054 E(kin)= 1256.331 temperature= 1829.854 |
| E(poten)= 64.7236703 grad= 13.3578869 ANGL= 65.1816236 |
| BOND= 2.0246484 CDIH= 75.7383877 HBDA= 2.3511710 |
| IMPR= 271.6802847 VDW= 0.0000000 eefxpot= -701.0439763 |
| hbond= 2.5664422 noe= 191.7945353 tDB= 154.4305537 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step= 60 ---- time= 0.40276 ---- delta_t= 0.008279 --*
| E(kin)+E(poten)= 1166.967 E(kin)= 1249.459 temperature= 1819.845 |
| E(poten)= -82.4925628 grad= 11.4519562 ANGL= 45.4010216 |
| BOND= 2.3321390 CDIH= 64.2774500 HBDA= 1.0027326 |
| IMPR= 219.3134725 VDW= 0.0000000 eefxpot= -723.1866331 |
| hbond= 3.6121299 noe= 149.9296747 tDB= 154.8254500 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 1787.50
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step= 0 ---- time= 0 ---- delta_t= 0.008279 --*
| E(kin)+E(poten)= 1168.289 E(kin)= 1249.459 temperature= 1819.845 |
| E(poten)= -81.1706083 grad= 11.5120723 ANGL= 45.5509126 |
| BOND= 2.3321390 CDIH= 64.2774500 HBDA= 1.0027326 |
| IMPR= 221.1375601 VDW= 0.0000000 eefxpot= -729.2015658 |
| hbond= 3.6121299 noe= 151.3972874 tDB= 158.7207459 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step= 67 ---- time= 0.4017 ---- delta_t= 0.0054582 --*
| E(kin)+E(poten)= 1278.717 E(kin)= 1190.604 temperature= 1734.121 |
| E(poten)= 88.1131695 grad= 13.3963521 ANGL= 61.8980945 |
| BOND= 8.8915635 CDIH= 71.1572170 HBDA= 2.1702214 |
| IMPR= 219.5195366 VDW= 0.0000000 eefxpot= -675.2817507 |
| hbond= 4.7531347 noe= 235.9859778 tDB= 159.0191747 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 1775.00
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step= 0 ---- time= 0 ---- delta_t= 0.0054582 --*
| E(kin)+E(poten)= 1281.441 E(kin)= 1190.604 temperature= 1734.121 |
| E(poten)= 90.8377244 grad= 13.4552156 ANGL= 62.1024478 |
| BOND= 8.8915635 CDIH= 71.1572170 HBDA= 2.1702214 |
| IMPR= 221.3453107 VDW= 0.0000000 eefxpot= -680.8981617 |
| hbond= 4.7531347 noe= 238.2960040 tDB= 163.0199869 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step= 73 ---- time= 0.4023 ---- delta_t= 0.0064868 --*
| E(kin)+E(poten)= 1272.641 E(kin)= 1237.208 temperature= 1802.001 |
| E(poten)= 35.4330914 grad= 12.8447300 ANGL= 65.3439608 |
| BOND= 2.2880918 CDIH= 81.6119016 HBDA= 3.2146744 |
| IMPR= 225.2429604 VDW= 0.0000000 eefxpot= -739.1078193 |
| hbond= 2.3338305 noe= 230.5396879 tDB= 163.9658033 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 1762.50
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step= 0 ---- time= 0 ---- delta_t= 0.0064868 --*
| E(kin)+E(poten)= 1274.965 E(kin)= 1237.208 temperature= 1802.001 |
| E(poten)= 37.7569314 grad= 12.9016328 ANGL= 65.5596855 |
| BOND= 2.2880918 CDIH= 81.6119016 HBDA= 3.2146744 |
| IMPR= 227.1163259 VDW= 0.0000000 eefxpot= -745.2550437 |
| hbond= 2.3338305 noe= 232.7964041 tDB= 168.0910614 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step= 64 ---- time= 0.40588 ---- delta_t= 0.0071686 --*
| E(kin)+E(poten)= 1110.795 E(kin)= 1209.197 temperature= 1761.203 |
| E(poten)= -98.4018048 grad= 12.2223017 ANGL= 47.3824905 |
| BOND= 3.2908001 CDIH= 94.5565221 HBDA= 1.7217482 |
| IMPR= 182.2968096 VDW= 0.0000000 eefxpot= -774.8346536 |
| hbond= 0.8104041 noe= 180.2399568 tDB= 166.1341172 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 1750.00
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step= 0 ---- time= 0 ---- delta_t= 0.0071686 --*
| E(kin)+E(poten)= 1111.967 E(kin)= 1209.197 temperature= 1761.203 |
| E(poten)= -97.2294172 grad= 12.2728758 ANGL= 47.5389274 |
| BOND= 3.2908001 CDIH= 94.5565221 HBDA= 1.7217482 |
| IMPR= 183.8129914 VDW= 0.0000000 eefxpot= -781.2790352 |
| hbond= 0.8104041 noe= 182.0042729 tDB= 170.3139517 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step= 65 ---- time= 0.40495 ---- delta_t= 0.0059166 --*
| E(kin)+E(poten)= 1180.113 E(kin)= 1202.394 temperature= 1751.294 |
| E(poten)= -22.2809070 grad= 11.6576110 ANGL= 50.8750784 |
| BOND= 2.3393868 CDIH= 84.9537230 HBDA= 0.9130895 |
| IMPR= 200.0001570 VDW= 0.0000000 eefxpot= -731.2028406 |
| hbond= 4.1165725 noe= 195.0785965 tDB= 170.6453301 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 1737.50
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step= 0 ---- time= 0 ---- delta_t= 0.0059166 --*
| E(kin)+E(poten)= 1182.066 E(kin)= 1202.394 temperature= 1751.294 |
| E(poten)= -20.3279808 grad= 11.7100597 ANGL= 51.0430388 |
| BOND= 2.3393868 CDIH= 84.9537230 HBDA= 0.9130895 |
| IMPR= 201.6635325 VDW= 0.0000000 eefxpot= -737.2841603 |
| hbond= 4.1165725 noe= 196.9881834 tDB= 174.9386531 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step= 75 ---- time= 0.40182 ---- delta_t= 0.0060958 --*
| E(kin)+E(poten)= 1204.505 E(kin)= 1170.308 temperature= 1704.561 |
| E(poten)= 34.1973606 grad= 14.5934967 ANGL= 83.0759115 |
| BOND= 12.2307815 CDIH= 102.1860720 HBDA= 2.5504572 |
| IMPR= 203.6472755 VDW= 0.0000000 eefxpot= -730.2767733 |
| hbond= 2.8299960 noe= 182.7372795 tDB= 175.2163608 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 1725.00
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step= 0 ---- time= 0 ---- delta_t= 0.0060958 --*
| E(kin)+E(poten)= 1206.597 E(kin)= 1170.308 temperature= 1704.561 |
| E(poten)= 36.2887380 grad= 14.6490364 ANGL= 83.3501785 |
| BOND= 12.2307815 CDIH= 102.1860720 HBDA= 2.5504572 |
| IMPR= 205.3410118 VDW= 0.0000000 eefxpot= -736.3504920 |
| hbond= 2.8299960 noe= 184.5260483 tDB= 179.6246848 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step= 69 ---- time= 0.40416 ---- delta_t= 0.0078236 --*
| E(kin)+E(poten)= 1105.432 E(kin)= 1209.847 temperature= 1762.150 |
| E(poten)= -104.4153815 grad= 11.3064325 ANGL= 42.1745430 |
| BOND= 4.6172426 CDIH= 51.9782902 HBDA= 0.2593078 |
| IMPR= 207.1533253 VDW= 0.0000000 eefxpot= -740.8339731 |
| hbond= 1.1782725 noe= 149.5512194 tDB= 179.5063908 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 1712.50
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step= 0 ---- time= 0 ---- delta_t= 0.0078236 --*
| E(kin)+E(poten)= 1107.113 E(kin)= 1209.847 temperature= 1762.150 |
| E(poten)= -102.7346789 grad= 11.3658392 ANGL= 42.3137822 |
| BOND= 4.6172426 CDIH= 51.9782902 HBDA= 0.2593078 |
| IMPR= 208.8762600 VDW= 0.0000000 eefxpot= -746.9956340 |
| hbond= 1.1782725 noe= 151.0151605 tDB= 184.0226394 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step= 59 ---- time= 0.40629 ---- delta_t= 0.006318 --*
| E(kin)+E(poten)= 1099.627 E(kin)= 1182.700 temperature= 1722.609 |
| E(poten)= -83.0721314 grad= 12.0722799 ANGL= 54.9576165 |
| BOND= 5.3845782 CDIH= 77.3903750 HBDA= 1.8516767 |
| IMPR= 217.3443919 VDW= 0.0000000 eefxpot= -796.3083986 |
| hbond= 1.7272763 noe= 170.9483174 tDB= 183.6320353 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 1700.00
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step= 0 ---- time= 0 ---- delta_t= 0.006318 --*
| E(kin)+E(poten)= 1101.287 E(kin)= 1182.700 temperature= 1722.609 |
| E(poten)= -81.4125694 grad= 12.1281658 ANGL= 55.1390536 |
| BOND= 5.3845782 CDIH= 77.3903750 HBDA= 1.8516767 |
| IMPR= 219.1520707 VDW= 0.0000000 eefxpot= -802.9313886 |
| hbond= 1.7272763 noe= 172.6216859 tDB= 188.2521029 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step= 70 ---- time= 0.40432 ---- delta_t= 0.0058751 --*
| E(kin)+E(poten)= 1170.591 E(kin)= 1158.085 temperature= 1686.759 |
| E(poten)= 12.5053812 grad= 14.4563443 ANGL= 73.5680486 |
| BOND= 5.9203194 CDIH= 114.9265843 HBDA= 1.4826153 |
| IMPR= 211.3288012 VDW= 0.0000000 eefxpot= -733.8838623 |
| hbond= 2.2520090 noe= 147.3940403 tDB= 189.5168253 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 1687.50
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step= 0 ---- time= 0 ---- delta_t= 0.0058751 --*
| E(kin)+E(poten)= 1172.698 E(kin)= 1158.085 temperature= 1686.759 |
| E(poten)= 14.6130401 grad= 14.5144395 ANGL= 73.8109280 |
| BOND= 5.9203194 CDIH= 114.9265843 HBDA= 1.4826153 |
| IMPR= 213.0864401 VDW= 0.0000000 eefxpot= -739.9876340 |
| hbond= 2.2520090 noe= 148.8368475 tDB= 194.2849305 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step= 72 ---- time= 0.40051 ---- delta_t= 0.0061252 --*
| E(kin)+E(poten)= 1173.309 E(kin)= 1147.093 temperature= 1670.748 |
| E(poten)= 26.2156820 grad= 13.8030030 ANGL= 57.8239041 |
| BOND= 2.5570979 CDIH= 104.6211548 HBDA= 2.0099493 |
| IMPR= 230.7091106 VDW= 0.0000000 eefxpot= -714.8324694 |
| hbond= 6.0475117 noe= 140.4287955 tDB= 196.8506277 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 1675.00
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step= 0 ---- time= 0 ---- delta_t= 0.0061252 --*
| E(kin)+E(poten)= 1175.801 E(kin)= 1147.093 temperature= 1670.748 |
| E(poten)= 28.7073560 grad= 13.8624224 ANGL= 58.0148046 |
| BOND= 2.5570979 CDIH= 104.6211548 HBDA= 2.0099493 |
| IMPR= 232.6279372 VDW= 0.0000000 eefxpot= -720.7777900 |
| hbond= 6.0475117 noe= 141.8034169 tDB= 201.8032736 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step= 67 ---- time= 0.40345 ---- delta_t= 0.006543 --*
| E(kin)+E(poten)= 1079.277 E(kin)= 1153.587 temperature= 1680.207 |
| E(poten)= -74.3099686 grad= 12.9353991 ANGL= 64.7508387 |
| BOND= 0.4837863 CDIH= 85.7800042 HBDA= 0.8509142 |
| IMPR= 182.9443207 VDW= 0.0000000 eefxpot= -768.7260946 |
| hbond= 0.4110348 noe= 157.8720474 tDB= 201.3231797 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 1662.50
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step= 0 ---- time= 0 ---- delta_t= 0.006543 --*
| E(kin)+E(poten)= 1081.230 E(kin)= 1153.587 temperature= 1680.207 |
| E(poten)= -72.3576724 grad= 12.9906916 ANGL= 64.9646149 |
| BOND= 0.4837863 CDIH= 85.7800042 HBDA= 0.8509142 |
| IMPR= 184.4658895 VDW= 0.0000000 eefxpot= -775.1196776 |
| hbond= 0.4110348 noe= 159.4174375 tDB= 206.3883238 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step= 62 ---- time= 0.40213 ---- delta_t= 0.0064792 --*
| E(kin)+E(poten)= 1025.828 E(kin)= 1134.195 temperature= 1651.962 |
| E(poten)= -108.3666490 grad= 13.0270248 ANGL= 68.8139405 |
| BOND= 1.3466319 CDIH= 64.1440613 HBDA= 1.1382116 |
| IMPR= 194.0750942 VDW= 0.0000000 eefxpot= -794.4024887 |
| hbond= 0.3236984 noe= 150.7555280 tDB= 205.4386735 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 1650.00
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step= 0 ---- time= 0 ---- delta_t= 0.0064792 --*
| E(kin)+E(poten)= 1027.707 E(kin)= 1134.195 temperature= 1651.962 |
| E(poten)= -106.4878810 grad= 13.0874398 ANGL= 69.0411253 |
| BOND= 1.3466319 CDIH= 64.1440613 HBDA= 1.1382116 |
| IMPR= 195.6891927 VDW= 0.0000000 eefxpot= -801.0094355 |
| hbond= 0.3236984 noe= 152.2312444 tDB= 210.6073888 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step= 66 ---- time= 0.40067 ---- delta_t= 0.0069412 --*
| E(kin)+E(poten)= 997.236 E(kin)= 1127.410 temperature= 1642.079 |
| E(poten)= -130.1736715 grad= 11.4058954 ANGL= 56.5404683 |
| BOND= 0.6729468 CDIH= 59.6217706 HBDA= 2.5888301 |
| IMPR= 189.0719796 VDW= 0.0000000 eefxpot= -794.5697151 |
| hbond= 9.8568626 noe= 137.2587006 tDB= 208.7844850 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 1637.50
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step= 0 ---- time= 0 ---- delta_t= 0.0069412 --*
| E(kin)+E(poten)= 998.983 E(kin)= 1127.410 temperature= 1642.079 |
| E(poten)= -128.4266176 grad= 11.4637625 ANGL= 56.7271350 |
| BOND= 0.6729468 CDIH= 59.6217706 HBDA= 2.5888301 |
| IMPR= 190.6445388 VDW= 0.0000000 eefxpot= -801.1783511 |
| hbond= 9.8568626 noe= 138.6022930 tDB= 214.0373566 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step= 67 ---- time= 0.40137 ---- delta_t= 0.0063839 --*
| E(kin)+E(poten)= 1111.086 E(kin)= 1107.432 temperature= 1612.982 |
| E(poten)= 3.6540129 grad= 14.1025849 ANGL= 80.7262665 |
| BOND= 1.0671705 CDIH= 85.2455916 HBDA= 1.4871464 |
| IMPR= 262.3318737 VDW= 0.0000000 eefxpot= -769.3524550 |
| hbond= 0.2386542 noe= 125.4962365 tDB= 216.4135285 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 1625.00
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step= 0 ---- time= 0 ---- delta_t= 0.0063839 --*
| E(kin)+E(poten)= 1113.809 E(kin)= 1107.432 temperature= 1612.982 |
| E(poten)= 6.3768826 grad= 14.1712967 ANGL= 80.9927817 |
| BOND= 1.0671705 CDIH= 85.2455916 HBDA= 1.4871464 |
| IMPR= 264.5137014 VDW= 0.0000000 eefxpot= -775.7511991 |
| hbond= 0.2386542 noe= 126.7246856 tDB= 221.8583503 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step= 61 ---- time= 0.40348 ---- delta_t= 0.0066119 --*
| E(kin)+E(poten)= 1018.408 E(kin)= 1108.440 temperature= 1614.450 |
| E(poten)= -90.0322729 grad= 12.3741292 ANGL= 56.9858540 |
| BOND= 1.0031371 CDIH= 61.7090879 HBDA= 0.8777060 |
| IMPR= 223.5537918 VDW= 0.0000000 eefxpot= -809.1996880 |
| hbond= 3.9318436 noe= 151.8121454 tDB= 219.2938492 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 1612.50
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step= 0 ---- time= 0 ---- delta_t= 0.0066119 --*
| E(kin)+E(poten)= 1020.729 E(kin)= 1108.440 temperature= 1614.450 |
| E(poten)= -87.7117121 grad= 12.4387536 ANGL= 57.1739888 |
| BOND= 1.0031371 CDIH= 61.7090879 HBDA= 0.8777060 |
| IMPR= 225.4131239 VDW= 0.0000000 eefxpot= -815.9299289 |
| hbond= 3.9318436 noe= 153.2982089 tDB= 224.8111206 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step= 66 ---- time= 0.40438 ---- delta_t= 0.0060438 --*
| E(kin)+E(poten)= 1018.478 E(kin)= 1102.147 temperature= 1605.283 |
| E(poten)= -83.6687069 grad= 13.7008372 ANGL= 66.0501285 |
| BOND= 3.2345339 CDIH= 92.3487066 HBDA= 0.6850437 |
| IMPR= 247.1945067 VDW= 0.0000000 eefxpot= -858.4431661 |
| hbond= 4.3938677 noe= 134.1986485 tDB= 226.6690235 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 1600.00
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step= 0 ---- time= 0 ---- delta_t= 0.0060438 --*
| E(kin)+E(poten)= 1020.629 E(kin)= 1102.147 temperature= 1605.283 |
| E(poten)= -81.5179179 grad= 13.7639689 ANGL= 66.2681836 |
| BOND= 3.2345339 CDIH= 92.3487066 HBDA= 0.6850437 |
| IMPR= 249.2504186 VDW= 0.0000000 eefxpot= -865.5828210 |
| hbond= 4.3938677 noe= 135.5122938 tDB= 232.3718553 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step= 70 ---- time= 0.40041 ---- delta_t= 0.0054652 --*
| E(kin)+E(poten)= 997.765 E(kin)= 1081.692 temperature= 1575.492 |
| E(poten)= -83.9273281 grad= 12.9314458 ANGL= 71.0570336 |
| BOND= 4.7492340 CDIH= 46.4016427 HBDA= 4.4047608 |
| IMPR= 192.7683010 VDW= 0.0000000 eefxpot= -796.1586919 |
| hbond= 4.8091494 noe= 155.8540344 tDB= 232.1872079 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 1587.50
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step= 0 ---- time= 0 ---- delta_t= 0.0054652 --*
| E(kin)+E(poten)= 1000.348 E(kin)= 1081.692 temperature= 1575.492 |
| E(poten)= -81.3438751 grad= 12.9952310 ANGL= 71.2916322 |
| BOND= 4.7492340 CDIH= 46.4016427 HBDA= 4.4047608 |
| IMPR= 194.3715731 VDW= 0.0000000 eefxpot= -802.7804185 |
| hbond= 4.8091494 noe= 157.3796555 tDB= 238.0288958 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step= 76 ---- time= 0.40512 ---- delta_t= 0.0054614 --*
| E(kin)+E(poten)= 950.189 E(kin)= 1089.208 temperature= 1586.438 |
| E(poten)= -139.0190219 grad= 13.1670098 ANGL= 69.5481467 |
| BOND= 7.2964724 CDIH= 73.2916673 HBDA= 1.4033643 |
| IMPR= 206.3489926 VDW= 0.0000000 eefxpot= -897.7001006 |
| hbond= 5.4294369 noe= 160.9415634 tDB= 234.4214351 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 1575.00
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step= 0 ---- time= 0 ---- delta_t= 0.0054614 --*
| E(kin)+E(poten)= 952.142 E(kin)= 1089.208 temperature= 1586.438 |
| E(poten)= -137.0660372 grad= 13.2252820 ANGL= 69.7777535 |
| BOND= 7.2964724 CDIH= 73.2916673 HBDA= 1.4033643 |
| IMPR= 208.0651808 VDW= 0.0000000 eefxpot= -905.1662009 |
| hbond= 5.4294369 noe= 162.5169775 tDB= 240.3193111 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step= 67 ---- time= 0.40083 ---- delta_t= 0.0067692 --*
| E(kin)+E(poten)= 882.049 E(kin)= 1083.045 temperature= 1577.462 |
| E(poten)= -200.9964740 grad= 12.9651567 ANGL= 65.6662772 |
| BOND= 4.0420812 CDIH= 69.2475614 HBDA= 0.2567756 |
| IMPR= 226.6497264 VDW= 0.0000000 eefxpot= -912.3997671 |
| hbond= 3.2711765 noe= 104.6587147 tDB= 237.6109800 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 1562.50
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step= 0 ---- time= 0 ---- delta_t= 0.0067692 --*
| E(kin)+E(poten)= 883.565 E(kin)= 1083.045 temperature= 1577.462 |
| E(poten)= -199.4806463 grad= 13.0295920 ANGL= 65.8830665 |
| BOND= 4.0420812 CDIH= 69.2475614 HBDA= 0.2567756 |
| IMPR= 228.5348408 VDW= 0.0000000 eefxpot= -919.9884720 |
| hbond= 3.2711765 noe= 105.6831950 tDB= 243.5891288 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step= 61 ---- time= 0.40406 ---- delta_t= 0.0069386 --*
| E(kin)+E(poten)= 901.612 E(kin)= 1082.973 temperature= 1577.356 |
| E(poten)= -181.3604949 grad= 11.8221206 ANGL= 67.5486552 |
| BOND= 0.3986125 CDIH= 44.7966736 HBDA= 3.3752345 |
| IMPR= 179.1487792 VDW= 0.0000000 eefxpot= -862.3221365 |
| hbond= 2.1253769 noe= 138.5610729 tDB= 245.0072367 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 1550.00
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step= 0 ---- time= 0 ---- delta_t= 0.0069386 --*
| E(kin)+E(poten)= 903.674 E(kin)= 1082.973 temperature= 1577.356 |
| E(poten)= -179.2989381 grad= 11.8841114 ANGL= 67.7716648 |
| BOND= 0.3986125 CDIH= 44.7966736 HBDA= 3.3752345 |
| IMPR= 180.6387792 VDW= 0.0000000 eefxpot= -869.4941640 |
| hbond= 2.1253769 noe= 139.9174310 tDB= 251.1714534 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step= 66 ---- time= 0.40063 ---- delta_t= 0.0056639 --*
| E(kin)+E(poten)= 912.060 E(kin)= 1050.228 temperature= 1529.664 |
| E(poten)= -138.1680032 grad= 12.9550016 ANGL= 62.9585801 |
| BOND= 8.0632755 CDIH= 48.4844205 HBDA= 2.9820985 |
| IMPR= 213.9738571 VDW= 0.0000000 eefxpot= -876.9713350 |
| hbond= 2.7231059 noe= 147.2706720 tDB= 252.3473222 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 1537.50
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step= 0 ---- time= 0 ---- delta_t= 0.0056639 --*
| E(kin)+E(poten)= 914.545 E(kin)= 1050.228 temperature= 1529.664 |
| E(poten)= -135.6837728 grad= 13.0214166 ANGL= 63.1664388 |
| BOND= 8.0632755 CDIH= 48.4844205 HBDA= 2.9820985 |
| IMPR= 215.7534572 VDW= 0.0000000 eefxpot= -884.2650218 |
| hbond= 2.7231059 noe= 148.7122644 tDB= 258.6961881 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step= 70 ---- time= 0.40231 ---- delta_t= 0.0061311 --*
| E(kin)+E(poten)= 959.896 E(kin)= 1053.362 temperature= 1534.228 |
| E(poten)= -93.4663162 grad= 13.0811174 ANGL= 61.5925356 |
| BOND= 2.6850493 CDIH= 58.6729822 HBDA= 1.1653233 |
| IMPR= 245.1183678 VDW= 0.0000000 eefxpot= -888.8821590 |
| hbond= 0.8118903 noe= 166.1019253 tDB= 259.2677689 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 1525.00
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step= 0 ---- time= 0 ---- delta_t= 0.0061311 --*
| E(kin)+E(poten)= 962.893 E(kin)= 1053.362 temperature= 1534.228 |
| E(poten)= -90.4684517 grad= 13.1501097 ANGL= 61.7958760 |
| BOND= 2.6850493 CDIH= 58.6729822 HBDA= 1.1653233 |
| IMPR= 247.1570732 VDW= 0.0000000 eefxpot= -896.2751948 |
| hbond= 0.8118903 noe= 167.7278718 tDB= 265.7906770 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step= 62 ---- time= 0.40334 ---- delta_t= 0.0065267 --*
| E(kin)+E(poten)= 876.541 E(kin)= 1028.282 temperature= 1497.700 |
| E(poten)= -151.7410548 grad= 14.1773901 ANGL= 77.8891899 |
| BOND= 8.9670843 CDIH= 68.9442640 HBDA= 2.8724880 |
| IMPR= 224.3941789 VDW= 0.0000000 eefxpot= -936.6353393 |
| hbond= 1.0223284 noe= 133.2394758 tDB= 267.5652751 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 1512.50
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step= 0 ---- time= 0 ---- delta_t= 0.0065267 --*
| E(kin)+E(poten)= 878.911 E(kin)= 1028.282 temperature= 1497.700 |
| E(poten)= -149.3713825 grad= 14.2411872 ANGL= 78.1463416 |
| BOND= 8.9670843 CDIH= 68.9442640 HBDA= 2.8724880 |
| IMPR= 226.2604605 VDW= 0.0000000 eefxpot= -944.4253152 |
| hbond= 1.0223284 noe= 134.5437156 tDB= 274.2972503 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step= 64 ---- time= 0.40224 ---- delta_t= 0.0063313 --*
| E(kin)+E(poten)= 834.367 E(kin)= 1043.704 temperature= 1520.162 |
| E(poten)= -209.3373142 grad= 12.9997263 ANGL= 52.7489903 |
| BOND= 3.5129750 CDIH= 91.9602407 HBDA= 1.6907972 |
| IMPR= 183.1012047 VDW= 0.0000000 eefxpot= -937.4001233 |
| hbond= 0.8672851 noe= 121.3733125 tDB= 272.8080036 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 1500.00
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step= 0 ---- time= 0 ---- delta_t= 0.0063313 --*
| E(kin)+E(poten)= 836.319 E(kin)= 1043.704 temperature= 1520.162 |
| E(poten)= -207.3849151 grad= 13.0552336 ANGL= 52.9231384 |
| BOND= 3.5129750 CDIH= 91.9602407 HBDA= 1.6907972 |
| IMPR= 184.6240524 VDW= 0.0000000 eefxpot= -945.1964544 |
| hbond= 0.8672851 noe= 122.5614096 tDB= 279.6716410 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step= 70 ---- time= 0.40072 ---- delta_t= 0.0072439 --*
| E(kin)+E(poten)= 877.416 E(kin)= 1023.651 temperature= 1490.954 |
| E(poten)= -146.2347643 grad= 14.3034801 ANGL= 71.9512323 |
| BOND= 3.2339194 CDIH= 116.9489451 HBDA= 7.5103514 |
| IMPR= 144.8115936 VDW= 0.0000000 eefxpot= -897.8671053 |
| hbond= 5.0073602 noe= 121.1233304 tDB= 281.0456086 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 1487.50
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step= 0 ---- time= 0 ---- delta_t= 0.0072439 --*
| E(kin)+E(poten)= 879.647 E(kin)= 1023.651 temperature= 1490.954 |
| E(poten)= -144.0040093 grad= 14.3563140 ANGL= 72.1887688 |
| BOND= 3.2339194 CDIH= 116.9489451 HBDA= 7.5103514 |
| IMPR= 146.0160203 VDW= 0.0000000 eefxpot= -905.3348441 |
| hbond= 5.0073602 noe= 122.3089821 tDB= 288.1164874 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step= 67 ---- time= 0.40256 ---- delta_t= 0.0067682 --*
| E(kin)+E(poten)= 849.859 E(kin)= 1019.582 temperature= 1485.028 |
| E(poten)= -169.7232139 grad= 12.6541588 ANGL= 53.4354301 |
| BOND= 7.0520460 CDIH= 78.2159885 HBDA= 1.7620983 |
| IMPR= 176.7604155 VDW= 0.0000000 eefxpot= -899.0961217 |
| hbond= 2.8598184 noe= 122.3890395 tDB= 286.8980713 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 1475.00
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step= 0 ---- time= 0 ---- delta_t= 0.0067682 --*
| E(kin)+E(poten)= 852.444 E(kin)= 1019.582 temperature= 1485.028 |
| E(poten)= -167.1382716 grad= 12.7117672 ANGL= 53.6118483 |
| BOND= 7.0520460 CDIH= 78.2159885 HBDA= 1.7620983 |
| IMPR= 178.2305524 VDW= 0.0000000 eefxpot= -906.5740087 |
| hbond= 2.8598184 noe= 123.5870848 tDB= 294.1163001 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step= 61 ---- time= 0.40142 ---- delta_t= 0.0069209 --*
| E(kin)+E(poten)= 856.544 E(kin)= 1027.105 temperature= 1495.985 |
| E(poten)= -170.5609543 grad= 13.1572619 ANGL= 62.6423351 |
| BOND= 8.3751972 CDIH= 54.0479009 HBDA= 3.1961031 |
| IMPR= 197.4310056 VDW= 0.0000000 eefxpot= -937.4435181 |
| hbond= 2.3431808 noe= 141.1397314 tDB= 297.7071098 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 1462.50
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step= 0 ---- time= 0 ---- delta_t= 0.0069209 --*
| E(kin)+E(poten)= 859.468 E(kin)= 1027.105 temperature= 1495.985 |
| E(poten)= -167.6372120 grad= 13.2204341 ANGL= 62.8491489 |
| BOND= 8.3751972 CDIH= 54.0479009 HBDA= 3.1961031 |
| IMPR= 199.0730378 VDW= 0.0000000 eefxpot= -945.2402293 |
| hbond= 2.3431808 noe= 142.5213150 tDB= 305.1971335 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step= 71 ---- time= 0.40075 ---- delta_t= 0.005732 --*
| E(kin)+E(poten)= 838.535 E(kin)= 996.654 temperature= 1451.632 |
| E(poten)= -158.1187830 grad= 12.3312645 ANGL= 58.2050596 |
| BOND= 3.6059823 CDIH= 49.7913708 HBDA= 1.6090960 |
| IMPR= 193.3366417 VDW= 0.0000000 eefxpot= -941.5339210 |
| hbond= 2.6395654 noe= 168.2744542 tDB= 305.9529680 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 1450.00
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step= 0 ---- time= 0 ---- delta_t= 0.005732 --*
| E(kin)+E(poten)= 841.849 E(kin)= 996.654 temperature= 1451.632 |
| E(poten)= -154.8047432 grad= 12.3988437 ANGL= 58.3972206 |
| BOND= 3.6059823 CDIH= 49.7913708 HBDA= 1.6090960 |
| IMPR= 194.9446388 VDW= 0.0000000 eefxpot= -949.3647382 |
| hbond= 2.6395654 noe= 169.9216598 tDB= 313.6504611 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step= 71 ---- time= 0.40453 ---- delta_t= 0.0058463 --*
| E(kin)+E(poten)= 866.873 E(kin)= 1002.902 temperature= 1460.733 |
| E(poten)= -136.0289868 grad= 13.2560269 ANGL= 71.0440430 |
| BOND= 0.9849502 CDIH= 73.0881827 HBDA= 2.7821253 |
| IMPR= 179.9981690 VDW= 0.0000000 eefxpot= -961.5621611 |
| hbond= 3.4321268 noe= 181.7327375 tDB= 312.4708398 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 1437.50
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step= 0 ---- time= 0 ---- delta_t= 0.0058463 --*
| E(kin)+E(poten)= 870.247 E(kin)= 1002.902 temperature= 1460.733 |
| E(poten)= -132.6543254 grad= 13.3169690 ANGL= 71.2785850 |
| BOND= 0.9849502 CDIH= 73.0881827 HBDA= 2.7821253 |
| IMPR= 181.4952358 VDW= 0.0000000 eefxpot= -969.5595910 |
| hbond= 3.4321268 noe= 183.5116890 tDB= 320.3323708 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step= 66 ---- time= 0.40237 ---- delta_t= 0.0058303 --*
| E(kin)+E(poten)= 802.314 E(kin)= 994.124 temperature= 1447.948 |
| E(poten)= -191.8096685 grad= 12.8937728 ANGL= 64.8835046 |
| BOND= 4.8025351 CDIH= 67.2558984 HBDA= 0.1630099 |
| IMPR= 185.3489647 VDW= 0.0000000 eefxpot= -973.8578773 |
| hbond= 4.2269014 noe= 138.0752155 tDB= 317.2921794 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 1425.00
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step= 0 ---- time= 0 ---- delta_t= 0.0058303 --*
| E(kin)+E(poten)= 805.305 E(kin)= 994.124 temperature= 1447.948 |
| E(poten)= -188.8192000 grad= 12.9558693 ANGL= 65.0977193 |
| BOND= 4.8025351 CDIH= 67.2558984 HBDA= 0.1630099 |
| IMPR= 186.8905311 VDW= 0.0000000 eefxpot= -981.9575535 |
| hbond= 4.2269014 noe= 139.4267707 tDB= 325.2749877 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step= 82 ---- time= 0.40433 ---- delta_t= 0.0053738 --*
| E(kin)+E(poten)= 760.638 E(kin)= 966.745 temperature= 1408.071 |
| E(poten)= -206.1070203 grad= 12.8179224 ANGL= 60.5130675 |
| BOND= 8.5463897 CDIH= 88.8535609 HBDA= 4.3591603 |
| IMPR= 160.5137132 VDW= 0.0000000 eefxpot= -1008.2179953 |
| hbond= 1.4406523 noe= 152.2917634 tDB= 325.5926677 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 1412.50
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step= 0 ---- time= 0 ---- delta_t= 0.0053738 --*
| E(kin)+E(poten)= 763.471 E(kin)= 966.745 temperature= 1408.071 |
| E(poten)= -203.2748383 grad= 12.8740748 ANGL= 60.7128433 |
| BOND= 8.5463897 CDIH= 88.8535609 HBDA= 4.3591603 |
| IMPR= 161.8487096 VDW= 0.0000000 eefxpot= -1016.6033685 |
| hbond= 1.4406523 noe= 153.7825972 tDB= 333.7846168 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step= 77 ---- time= 0.40001 ---- delta_t= 0.0055152 --*
| E(kin)+E(poten)= 843.034 E(kin)= 987.284 temperature= 1437.986 |
| E(poten)= -144.2508043 grad= 12.9096894 ANGL= 62.2425707 |
| BOND= 3.6513142 CDIH= 75.6830027 HBDA= 4.5094394 |
| IMPR= 221.1008197 VDW= 0.0000000 eefxpot= -950.5260810 |
| hbond= 1.2620175 noe= 99.3592425 tDB= 338.4668699 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 1400.00
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step= 0 ---- time= 0 ---- delta_t= 0.0055152 --*
| E(kin)+E(poten)= 846.660 E(kin)= 987.284 temperature= 1437.986 |
| E(poten)= -140.6238652 grad= 12.9765814 ANGL= 62.4480621 |
| BOND= 3.6513142 CDIH= 75.6830027 HBDA= 4.5094394 |
| IMPR= 222.9397447 VDW= 0.0000000 eefxpot= -958.4317333 |
| hbond= 1.2620175 noe= 100.3318477 tDB= 346.9824395 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step= 72 ---- time= 0.40152 ---- delta_t= 0.0050507 --*
| E(kin)+E(poten)= 831.631 E(kin)= 972.948 temperature= 1417.105 |
| E(poten)= -141.3171079 grad= 12.2830348 ANGL= 59.1844156 |
| BOND= 2.7649798 CDIH= 89.4385430 HBDA= 1.4652980 |
| IMPR= 200.2366274 VDW= 0.0000000 eefxpot= -979.3711802 |
| hbond= 0.7947284 noe= 139.2626309 tDB= 344.9068492 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 1387.50
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step= 0 ---- time= 0 ---- delta_t= 0.0050507 --*
| E(kin)+E(poten)= 835.387 E(kin)= 972.948 temperature= 1417.105 |
| E(poten)= -137.5611742 grad= 12.3452032 ANGL= 59.3798140 |
| BOND= 2.7649798 CDIH= 89.4385430 HBDA= 1.4652980 |
| IMPR= 201.9019800 VDW= 0.0000000 eefxpot= -987.5165349 |
| hbond= 0.7947284 noe= 140.6257742 tDB= 353.5842433 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step= 79 ---- time= 0.40072 ---- delta_t= 0.0058533 --*
| E(kin)+E(poten)= 726.361 E(kin)= 966.699 temperature= 1408.003 |
| E(poten)= -240.3376612 grad= 13.0942112 ANGL= 63.7889434 |
| BOND= 7.4388569 CDIH= 62.9646714 HBDA= 0.4440566 |
| IMPR= 188.5180590 VDW= 0.0000000 eefxpot= -1034.0267256 |
| hbond= 0.2998581 noe= 120.3048901 tDB= 349.9297289 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 1375.00
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step= 0 ---- time= 0 ---- delta_t= 0.0058533 --*
| E(kin)+E(poten)= 729.521 E(kin)= 966.699 temperature= 1408.003 |
| E(poten)= -237.1775891 grad= 13.1577328 ANGL= 63.9995361 |
| BOND= 7.4388569 CDIH= 62.9646714 HBDA= 0.4440566 |
| IMPR= 190.0859898 VDW= 0.0000000 eefxpot= -1042.6268691 |
| hbond= 0.2998581 noe= 121.4825343 tDB= 358.7337769 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step= 72 ---- time= 0.4 ---- delta_t= 0.0067152 --*
| E(kin)+E(poten)= 690.497 E(kin)= 943.639 temperature= 1374.416 |
| E(poten)= -253.1413070 grad= 11.9439383 ANGL= 63.4224739 |
| BOND= 0.1899280 CDIH= 52.5759520 HBDA= 0.2367363 |
| IMPR= 165.7894927 VDW= 0.0000000 eefxpot= -1036.3277264 |
| hbond= 13.7707111 noe= 128.8316013 tDB= 358.3695240 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 1362.50
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step= 0 ---- time= 0 ---- delta_t= 0.0067152 --*
| E(kin)+E(poten)= 693.744 E(kin)= 943.639 temperature= 1374.416 |
| E(poten)= -249.8945582 grad= 12.0068749 ANGL= 63.6318558 |
| BOND= 0.1899280 CDIH= 52.5759520 HBDA= 0.2367363 |
| IMPR= 167.1683685 VDW= 0.0000000 eefxpot= -1044.9468925 |
| hbond= 13.7707111 noe= 130.0927839 tDB= 367.3859986 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step= 65 ---- time= 0.40152 ---- delta_t= 0.0071817 --*
| E(kin)+E(poten)= 684.929 E(kin)= 945.645 temperature= 1377.338 |
| E(poten)= -260.7162797 grad= 12.8314975 ANGL= 55.3995225 |
| BOND= 2.0836838 CDIH= 73.4180119 HBDA= 2.5828895 |
| IMPR= 204.0936682 VDW= 0.0000000 eefxpot= -1081.7972896 |
| hbond= 1.0373059 noe= 116.1595818 tDB= 366.3063461 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 1350.00
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step= 0 ---- time= 0 ---- delta_t= 0.0071817 --*
| E(kin)+E(poten)= 688.165 E(kin)= 945.645 temperature= 1377.338 |
| E(poten)= -257.4804108 grad= 12.8961936 ANGL= 55.5824227 |
| BOND= 2.0836838 CDIH= 73.4180119 HBDA= 2.5828895 |
| IMPR= 205.7911318 VDW= 0.0000000 eefxpot= -1090.7946854 |
| hbond= 1.0373059 noe= 117.2965594 tDB= 375.5222695 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step= 70 ---- time= 0.40471 ---- delta_t= 0.0050457 --*
| E(kin)+E(poten)= 697.434 E(kin)= 951.147 temperature= 1385.352 |
| E(poten)= -253.7127154 grad= 12.8657767 ANGL= 55.2811026 |
| BOND= 1.7782828 CDIH= 77.9399150 HBDA= 2.0566112 |
| IMPR= 181.7748108 VDW= 0.0000000 eefxpot= -1076.7144752 |
| hbond= 7.3079212 noe= 118.4568978 tDB= 378.4062183 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 1337.50
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step= 0 ---- time= 0 ---- delta_t= 0.0050457 --*
| E(kin)+E(poten)= 700.854 E(kin)= 951.147 temperature= 1385.352 |
| E(poten)= -250.2934824 grad= 12.9287410 ANGL= 55.4636150 |
| BOND= 1.7782828 CDIH= 77.9399150 HBDA= 2.0566112 |
| IMPR= 183.2866408 VDW= 0.0000000 eefxpot= -1085.6695619 |
| hbond= 7.3079212 noe= 119.6164331 tDB= 387.9266605 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step= 72 ---- time= 0.40194 ---- delta_t= 0.0057439 --*
| E(kin)+E(poten)= 629.551 E(kin)= 915.164 temperature= 1332.942 |
| E(poten)= -285.6127109 grad= 12.0073922 ANGL= 63.8737777 |
| BOND= 4.1280871 CDIH= 46.8023168 HBDA= 0.2212871 |
| IMPR= 158.3966283 VDW= 0.0000000 eefxpot= -1068.9167877 |
| hbond= 3.7452737 noe= 122.2906944 tDB= 383.8460117 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 1325.00
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step= 0 ---- time= 0 ---- delta_t= 0.0057439 --*
| E(kin)+E(poten)= 633.044 E(kin)= 915.164 temperature= 1332.942 |
| E(poten)= -282.1203349 grad= 12.0693054 ANGL= 64.0846512 |
| BOND= 4.1280871 CDIH= 46.8023168 HBDA= 0.2212871 |
| IMPR= 159.7140396 VDW= 0.0000000 eefxpot= -1077.8071473 |
| hbond= 3.7452737 noe= 123.4878300 tDB= 393.5033269 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step= 66 ---- time= 0.40121 ---- delta_t= 0.0070084 --*
| E(kin)+E(poten)= 618.474 E(kin)= 885.603 temperature= 1289.886 |
| E(poten)= -267.1289423 grad= 13.5461022 ANGL= 75.6879760 |
| BOND= 6.1646598 CDIH= 77.1730483 HBDA= 3.9963679 |
| IMPR= 202.0842190 VDW= 0.0000000 eefxpot= -1115.3863818 |
| hbond= 1.1690732 noe= 87.2000299 tDB= 394.7820654 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 1312.50
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step= 0 ---- time= 0 ---- delta_t= 0.0070084 --*
| E(kin)+E(poten)= 621.914 E(kin)= 885.603 temperature= 1289.886 |
| E(poten)= -263.6890756 grad= 13.6100840 ANGL= 75.9378519 |
| BOND= 6.1646598 CDIH= 77.1730483 HBDA= 3.9963679 |
| IMPR= 203.7649919 VDW= 0.0000000 eefxpot= -1124.6632623 |
| hbond= 1.1690732 noe= 88.0536238 tDB= 404.7145699 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step= 69 ---- time= 0.40224 ---- delta_t= 0.005665 --*
| E(kin)+E(poten)= 622.514 E(kin)= 904.739 temperature= 1317.758 |
| E(poten)= -282.2242833 grad= 11.9741863 ANGL= 52.2006268 |
| BOND= 8.6666860 CDIH= 44.6757161 HBDA= 1.6481181 |
| IMPR= 159.4405329 VDW= 0.0000000 eefxpot= -1082.1812216 |
| hbond= 3.5145012 noe= 122.8386538 tDB= 406.9721033 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 1300.00
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step= 0 ---- time= 0 ---- delta_t= 0.005665 --*
| E(kin)+E(poten)= 626.454 E(kin)= 904.739 temperature= 1317.758 |
| E(poten)= -278.2847276 grad= 12.0345703 ANGL= 52.3729664 |
| BOND= 8.6666860 CDIH= 44.6757161 HBDA= 1.6481181 |
| IMPR= 160.7665808 VDW= 0.0000000 eefxpot= -1091.1815943 |
| hbond= 3.5145012 noe= 124.0410690 tDB= 417.2112291 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step= 76 ---- time= 0.40372 ---- delta_t= 0.0065576 --*
| E(kin)+E(poten)= 604.637 E(kin)= 872.744 temperature= 1271.157 |
| E(poten)= -268.1068485 grad= 13.3958983 ANGL= 65.9966337 |
| BOND= 9.0494513 CDIH= 71.5936381 HBDA= 1.4692827 |
| IMPR= 192.1894410 VDW= 0.0000000 eefxpot= -1122.5506675 |
| hbond= 1.0459772 noe= 100.3569473 tDB= 412.7424475 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 1287.50
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step= 0 ---- time= 0 ---- delta_t= 0.0065576 --*
| E(kin)+E(poten)= 608.484 E(kin)= 872.744 temperature= 1271.157 |
| E(poten)= -264.2603157 grad= 13.4607322 ANGL= 66.2145149 |
| BOND= 9.0494513 CDIH= 71.5936381 HBDA= 1.4692827 |
| IMPR= 193.7879147 VDW= 0.0000000 eefxpot= -1131.8871211 |
| hbond= 1.0459772 noe= 101.3393534 tDB= 423.1266730 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step= 70 ---- time= 0.40384 ---- delta_t= 0.0062318 --*
| E(kin)+E(poten)= 607.460 E(kin)= 884.780 temperature= 1288.687 |
| E(poten)= -277.3199284 grad= 12.7242445 ANGL= 55.5243520 |
| BOND= 2.2544803 CDIH= 69.6541286 HBDA= 0.1333490 |
| IMPR= 194.4444438 VDW= 0.0000000 eefxpot= -1138.0063131 |
| hbond= 3.1894475 noe= 113.7355577 tDB= 421.7506257 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 1275.00
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step= 0 ---- time= 0 ---- delta_t= 0.0062318 --*
| E(kin)+E(poten)= 611.520 E(kin)= 884.780 temperature= 1288.687 |
| E(poten)= -273.2598716 grad= 12.7918881 ANGL= 55.7076687 |
| BOND= 2.2544803 CDIH= 69.6541286 HBDA= 0.1333490 |
| IMPR= 196.0616640 VDW= 0.0000000 eefxpot= -1147.4712622 |
| hbond= 3.1894475 noe= 114.8488843 tDB= 432.3617680 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step= 71 ---- time= 0.40532 ---- delta_t= 0.0060564 --*
| E(kin)+E(poten)= 536.649 E(kin)= 871.093 temperature= 1268.752 |
| E(poten)= -334.4432966 grad= 12.6042335 ANGL= 52.2736318 |
| BOND= 9.1445228 CDIH= 56.1441677 HBDA= 0.8157126 |
| IMPR= 186.2681863 VDW= 0.0000000 eefxpot= -1177.1024097 |
| hbond= 0.2104338 noe= 107.3398698 tDB= 430.4625882 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 1262.50
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step= 0 ---- time= 0 ---- delta_t= 0.0060564 --*
| E(kin)+E(poten)= 540.462 E(kin)= 871.093 temperature= 1268.752 |
| E(poten)= -330.6307783 grad= 12.6666220 ANGL= 52.4462078 |
| BOND= 9.1445228 CDIH= 56.1441677 HBDA= 0.8157126 |
| IMPR= 187.8173750 VDW= 0.0000000 eefxpot= -1186.8923466 |
| hbond= 0.2104338 noe= 108.3905462 tDB= 441.2926024 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step= 75 ---- time= 0.40515 ---- delta_t= 0.0054844 --*
| E(kin)+E(poten)= 576.040 E(kin)= 864.218 temperature= 1258.739 |
| E(poten)= -288.1784504 grad= 12.3356186 ANGL= 63.8460043 |
| BOND= 2.7697725 CDIH= 68.6172394 HBDA= 2.0012620 |
| IMPR= 164.0048289 VDW= 0.0000000 eefxpot= -1169.9008535 |
| hbond= 3.8391698 noe= 130.3154027 tDB= 446.3287235 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 1250.00
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step= 0 ---- time= 0 ---- delta_t= 0.0054844 --*
| E(kin)+E(poten)= 580.390 E(kin)= 864.218 temperature= 1258.739 |
| E(poten)= -283.8288182 grad= 12.3966560 ANGL= 64.0567908 |
| BOND= 2.7697725 CDIH= 68.6172394 HBDA= 2.0012620 |
| IMPR= 165.3688855 VDW= 0.0000000 eefxpot= -1179.6311216 |
| hbond= 3.8391698 noe= 131.5910262 tDB= 457.5581572 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step= 71 ---- time= 0.40372 ---- delta_t= 0.0068205 --*
| E(kin)+E(poten)= 542.754 E(kin)= 850.862 temperature= 1239.286 |
| E(poten)= -308.1076382 grad= 12.7976609 ANGL= 61.4399771 |
| BOND= 0.5237946 CDIH= 54.1891927 HBDA= 0.2678422 |
| IMPR= 194.2869958 VDW= 0.0000000 eefxpot= -1177.2787765 |
| hbond= 1.8398107 noe= 98.7486380 tDB= 457.8748873 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 1237.50
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step= 0 ---- time= 0 ---- delta_t= 0.0068205 --*
| E(kin)+E(poten)= 547.268 E(kin)= 850.862 temperature= 1239.286 |
| E(poten)= -303.5939464 grad= 12.8669978 ANGL= 61.6428145 |
| BOND= 0.5237946 CDIH= 54.1891927 HBDA= 0.2678422 |
| IMPR= 195.9028848 VDW= 0.0000000 eefxpot= -1187.0702293 |
| hbond= 1.8398107 noe= 99.7152983 tDB= 469.3946450 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step= 63 ---- time= 0.40455 ---- delta_t= 0.0059423 --*
| E(kin)+E(poten)= 540.297 E(kin)= 839.433 temperature= 1222.639 |
| E(poten)= -299.1362512 grad= 13.2114814 ANGL= 64.1753232 |
| BOND= 7.2398999 CDIH= 38.7398089 HBDA= 0.6238112 |
| IMPR= 200.5507024 VDW= 0.0000000 eefxpot= -1215.8749512 |
| hbond= 1.4603472 noe= 135.5016111 tDB= 468.4471961 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 1225.00
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step= 0 ---- time= 0 ---- delta_t= 0.0059423 --*
| E(kin)+E(poten)= 545.176 E(kin)= 839.433 temperature= 1222.639 |
| E(poten)= -294.2566599 grad= 13.2814472 ANGL= 64.3871919 |
| BOND= 7.2398999 CDIH= 38.7398089 HBDA= 0.6238112 |
| IMPR= 202.2186780 VDW= 0.0000000 eefxpot= -1225.9873555 |
| hbond= 1.4603472 noe= 136.8279725 tDB= 480.2329860 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step= 74 ---- time= 0.40528 ---- delta_t= 0.0054182 --*
| E(kin)+E(poten)= 528.222 E(kin)= 852.010 temperature= 1240.958 |
| E(poten)= -323.7880817 grad= 13.0998439 ANGL= 54.6970293 |
| BOND= 8.2085537 CDIH= 69.4679284 HBDA= 1.6139711 |
| IMPR= 154.1099027 VDW= 0.0000000 eefxpot= -1227.6796806 |
| hbond= 1.1652743 noe= 129.7997395 tDB= 484.8291998 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 1212.50
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step= 0 ---- time= 0 ---- delta_t= 0.0054182 --*
| E(kin)+E(poten)= 532.942 E(kin)= 852.010 temperature= 1240.958 |
| E(poten)= -319.0680577 grad= 13.1580007 ANGL= 54.8776126 |
| BOND= 8.2085537 CDIH= 69.4679284 HBDA= 1.6139711 |
| IMPR= 155.3916740 VDW= 0.0000000 eefxpot= -1237.8906046 |
| hbond= 1.1652743 noe= 131.0703170 tDB= 497.0272159 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step= 74 ---- time= 0.40134 ---- delta_t= 0.0063057 --*
| E(kin)+E(poten)= 541.673 E(kin)= 830.681 temperature= 1209.892 |
| E(poten)= -289.0074261 grad= 13.8910025 ANGL= 65.5175357 |
| BOND= 1.3340849 CDIH= 77.1192283 HBDA= 7.7042100 |
| IMPR= 171.5143762 VDW= 0.0000000 eefxpot= -1238.2752669 |
| hbond= 4.1951440 noe= 127.2853350 tDB= 494.5979266 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 1200.00
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step= 0 ---- time= 0 ---- delta_t= 0.0063057 --*
| E(kin)+E(poten)= 546.707 E(kin)= 830.681 temperature= 1209.892 |
| E(poten)= -283.9736490 grad= 13.9561787 ANGL= 65.7338392 |
| BOND= 1.3340849 CDIH= 77.1192283 HBDA= 7.7042100 |
| IMPR= 172.9408542 VDW= 0.0000000 eefxpot= -1248.5739510 |
| hbond= 4.1951440 noe= 128.5313173 tDB= 507.0416240 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step= 61 ---- time= 0.40165 ---- delta_t= 0.0073661 --*
| E(kin)+E(poten)= 533.636 E(kin)= 806.295 temperature= 1174.373 |
| E(poten)= -272.6589883 grad= 13.2029181 ANGL= 68.2972659 |
| BOND= 5.9821554 CDIH= 54.2126488 HBDA= 0.1855419 |
| IMPR= 199.1444885 VDW= 0.0000000 eefxpot= -1220.3745751 |
| hbond= 4.3414781 noe= 113.1974964 tDB= 502.3545118 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 1187.50
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step= 0 ---- time= 0 ---- delta_t= 0.0073661 --*
| E(kin)+E(poten)= 539.115 E(kin)= 806.295 temperature= 1174.373 |
| E(poten)= -267.1802637 grad= 13.2725726 ANGL= 68.5227401 |
| BOND= 5.9821554 CDIH= 54.2126488 HBDA= 0.1855419 |
| IMPR= 200.8008118 VDW= 0.0000000 eefxpot= -1230.5246666 |
| hbond= 4.3414781 noe= 114.3055798 tDB= 514.9934471 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step= 63 ---- time= 0.40317 ---- delta_t= 0.0059344 --*
| E(kin)+E(poten)= 428.986 E(kin)= 822.557 temperature= 1198.059 |
| E(poten)= -393.5714165 grad= 11.9086398 ANGL= 51.4097678 |
| BOND= 5.3300934 CDIH= 51.8045473 HBDA= 2.4267444 |
| IMPR= 165.9467025 VDW= 0.0000000 eefxpot= -1275.8947475 |
| hbond= 1.1919532 noe= 86.7985895 tDB= 517.4149329 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 1175.00
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step= 0 ---- time= 0 ---- delta_t= 0.0059344 --*
| E(kin)+E(poten)= 433.791 E(kin)= 822.557 temperature= 1198.059 |
| E(poten)= -388.7656279 grad= 11.9725319 ANGL= 51.5794975 |
| BOND= 5.3300934 CDIH= 51.8045473 HBDA= 2.4267444 |
| IMPR= 167.3268933 VDW= 0.0000000 eefxpot= -1286.5064570 |
| hbond= 1.1919532 noe= 87.6482513 tDB= 530.4328486 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step= 76 ---- time= 0.40123 ---- delta_t= 0.0062733 --*
| E(kin)+E(poten)= 462.421 E(kin)= 802.058 temperature= 1168.203 |
| E(poten)= -339.6371649 grad= 13.7154331 ANGL= 70.8351711 |
| BOND= 3.7836167 CDIH= 58.2418267 HBDA= 1.8494518 |
| IMPR= 200.7223715 VDW= 0.0000000 eefxpot= -1306.3756729 |
| hbond= 0.3338158 noe= 104.5171201 tDB= 526.4551344 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 1162.50
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step= 0 ---- time= 0 ---- delta_t= 0.0062733 --*
| E(kin)+E(poten)= 467.728 E(kin)= 802.058 temperature= 1168.203 |
| E(poten)= -334.3307495 grad= 13.7856294 ANGL= 71.0690318 |
| BOND= 3.7836167 CDIH= 58.2418267 HBDA= 1.8494518 |
| IMPR= 202.3917859 VDW= 0.0000000 eefxpot= -1317.2408411 |
| hbond= 0.3338158 noe= 105.5402110 tDB= 539.7003520 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step= 70 ---- time= 0.40236 ---- delta_t= 0.0066123 --*
| E(kin)+E(poten)= 494.908 E(kin)= 795.165 temperature= 1158.162 |
| E(poten)= -300.2561688 grad= 13.1146616 ANGL= 76.5263597 |
| BOND= 3.4683088 CDIH= 56.1774039 HBDA= 6.4636912 |
| IMPR= 158.6519856 VDW= 0.0000000 eefxpot= -1271.4524991 |
| hbond= 2.4373734 noe= 122.7909178 tDB= 544.6802901 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 1150.00
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step= 0 ---- time= 0 ---- delta_t= 0.0066123 --*
| E(kin)+E(poten)= 500.812 E(kin)= 795.165 temperature= 1158.162 |
| E(poten)= -294.3531029 grad= 13.1776164 ANGL= 76.7790047 |
| BOND= 3.4683088 CDIH= 56.1774039 HBDA= 6.4636912 |
| IMPR= 159.9715042 VDW= 0.0000000 eefxpot= -1282.0272506 |
| hbond= 2.4373734 noe= 123.9928545 tDB= 558.3840071 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step= 67 ---- time= 0.40047 ---- delta_t= 0.0065289 --*
| E(kin)+E(poten)= 446.137 E(kin)= 804.397 temperature= 1171.610 |
| E(poten)= -358.2602878 grad= 11.8099245 ANGL= 47.1873823 |
| BOND= 5.1702778 CDIH= 34.8223246 HBDA= 0.5935127 |
| IMPR= 170.4616788 VDW= 0.0000000 eefxpot= -1259.5533059 |
| hbond= 2.7823729 noe= 89.1531795 tDB= 551.1222894 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 1137.50
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step= 0 ---- time= 0 ---- delta_t= 0.0065289 --*
| E(kin)+E(poten)= 451.974 E(kin)= 804.397 temperature= 1171.610 |
| E(poten)= -352.4237876 grad= 11.8785659 ANGL= 47.3431688 |
| BOND= 5.1702778 CDIH= 34.8223246 HBDA= 0.5935127 |
| IMPR= 171.8794001 VDW= 0.0000000 eefxpot= -1270.0289481 |
| hbond= 2.7823729 noe= 90.0258924 tDB= 564.9882111 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step= 74 ---- time= 0.40408 ---- delta_t= 0.006039 --*
| E(kin)+E(poten)= 429.490 E(kin)= 790.661 temperature= 1151.603 |
| E(poten)= -361.1713785 grad= 13.0153232 ANGL= 57.0822241 |
| BOND= 4.9167751 CDIH= 68.8256690 HBDA= 3.3171450 |
| IMPR= 148.8980215 VDW= 0.0000000 eefxpot= -1308.3006340 |
| hbond= 0.5866696 noe= 90.4863287 tDB= 573.0164225 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 1125.00
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step= 0 ---- time= 0 ---- delta_t= 0.006039 --*
| E(kin)+E(poten)= 435.338 E(kin)= 790.661 temperature= 1151.603 |
| E(poten)= -355.3234374 grad= 13.0780203 ANGL= 57.2706778 |
| BOND= 4.9167751 CDIH= 68.8256690 HBDA= 3.3171450 |
| IMPR= 150.1364227 VDW= 0.0000000 eefxpot= -1319.1819140 |
| hbond= 0.5866696 noe= 91.3721182 tDB= 587.4329993 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step= 68 ---- time= 0.40278 ---- delta_t= 0.0064918 --*
| E(kin)+E(poten)= 430.897 E(kin)= 773.909 temperature= 1127.204 |
| E(poten)= -343.0126954 grad= 12.9332072 ANGL= 58.7887418 |
| BOND= 5.6907768 CDIH= 54.1275140 HBDA= 0.4555659 |
| IMPR= 153.9447944 VDW= 0.0000000 eefxpot= -1275.8968691 |
| hbond= 2.0432023 noe= 70.7593016 tDB= 587.0742768 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 1112.50
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step= 0 ---- time= 0 ---- delta_t= 0.0064918 --*
| E(kin)+E(poten)= 437.223 E(kin)= 773.909 temperature= 1127.204 |
| E(poten)= -336.6867863 grad= 13.0005961 ANGL= 58.9828272 |
| BOND= 5.6907768 CDIH= 54.1275140 HBDA= 0.4555659 |
| IMPR= 155.2251708 VDW= 0.0000000 eefxpot= -1286.5086489 |
| hbond= 2.0432023 noe= 71.4519342 tDB= 601.8448713 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step= 75 ---- time= 0.40467 ---- delta_t= 0.0053733 --*
| E(kin)+E(poten)= 446.650 E(kin)= 778.481 temperature= 1133.862 |
| E(poten)= -331.8305868 grad= 12.2367323 ANGL= 63.3844581 |
| BOND= 0.7912028 CDIH= 39.4944961 HBDA= 3.1139404 |
| IMPR= 189.8884787 VDW= 0.0000000 eefxpot= -1321.4309071 |
| hbond= 0.7793598 noe= 92.5689963 tDB= 599.5793881 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 1100.00
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step= 0 ---- time= 0 ---- delta_t= 0.0053733 --*
| E(kin)+E(poten)= 453.439 E(kin)= 778.481 temperature= 1133.862 |
| E(poten)= -325.0416513 grad= 12.3095688 ANGL= 63.5937196 |
| BOND= 0.7912028 CDIH= 39.4944961 HBDA= 3.1139404 |
| IMPR= 191.4678133 VDW= 0.0000000 eefxpot= -1332.4214713 |
| hbond= 0.7793598 noe= 93.4751165 tDB= 614.6641716 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step= 80 ---- time= 0.40172 ---- delta_t= 0.0061554 --*
| E(kin)+E(poten)= 372.614 E(kin)= 751.574 temperature= 1094.673 |
| E(poten)= -378.9600757 grad= 12.4093996 ANGL= 63.2832624 |
| BOND= 4.2651851 CDIH= 44.2375246 HBDA= 1.8772851 |
| IMPR= 138.8531572 VDW= 0.0000000 eefxpot= -1318.9679746 |
| hbond= 0.5318908 noe= 76.5811100 tDB= 610.3784836 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 1087.50
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step= 0 ---- time= 0 ---- delta_t= 0.0061554 --*
| E(kin)+E(poten)= 379.115 E(kin)= 751.574 temperature= 1094.673 |
| E(poten)= -372.4596655 grad= 12.4732214 ANGL= 63.4921913 |
| BOND= 4.2651851 CDIH= 44.2375246 HBDA= 1.8772851 |
| IMPR= 140.0080079 VDW= 0.0000000 eefxpot= -1329.9379163 |
| hbond= 0.5318908 noe= 77.3307802 tDB= 625.7353858 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step= 73 ---- time= 0.40226 ---- delta_t= 0.0065225 --*
| E(kin)+E(poten)= 395.408 E(kin)= 733.418 temperature= 1068.227 |
| E(poten)= -338.0098162 grad= 13.6538451 ANGL= 75.0529306 |
| BOND= 2.0354746 CDIH= 77.6206884 HBDA= 4.6728215 |
| IMPR= 144.2682663 VDW= 0.0000000 eefxpot= -1364.9036247 |
| hbond= 0.8406716 noe= 99.7778213 tDB= 622.6251341 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 1075.00
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step= 0 ---- time= 0 ---- delta_t= 0.0065225 --*
| E(kin)+E(poten)= 402.145 E(kin)= 733.418 temperature= 1068.227 |
| E(poten)= -331.2726777 grad= 13.7149457 ANGL= 75.3007160 |
| BOND= 2.0354746 CDIH= 77.6206884 HBDA= 4.6728215 |
| IMPR= 145.4681459 VDW= 0.0000000 eefxpot= -1376.2555326 |
| hbond= 0.8406716 noe= 100.7544636 tDB= 638.2898732 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step= 70 ---- time= 0.4008 ---- delta_t= 0.0052898 --*
| E(kin)+E(poten)= 364.658 E(kin)= 714.669 temperature= 1040.920 |
| E(poten)= -350.0112246 grad= 13.2406277 ANGL= 71.0498830 |
| BOND= 4.8409935 CDIH= 62.3112570 HBDA= 2.8782251 |
| IMPR= 142.9266281 VDW= 0.0000000 eefxpot= -1379.5809771 |
| hbond= 2.5230429 noe= 97.7429865 tDB= 645.2967365 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 1062.50
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step= 0 ---- time= 0 ---- delta_t= 0.0052898 --*
| E(kin)+E(poten)= 371.799 E(kin)= 714.669 temperature= 1040.920 |
| E(poten)= -342.8700739 grad= 13.3040154 ANGL= 71.2844490 |
| BOND= 4.8409935 CDIH= 62.3112570 HBDA= 2.8782251 |
| IMPR= 144.1153746 VDW= 0.0000000 eefxpot= -1391.0552001 |
| hbond= 2.5230429 noe= 98.6998161 tDB= 661.5319681 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step= 71 ---- time= 0.40362 ---- delta_t= 0.0055213 --*
| E(kin)+E(poten)= 384.857 E(kin)= 724.130 temperature= 1054.700 |
| E(poten)= -339.2725921 grad= 13.2779748 ANGL= 71.5418801 |
| BOND= 0.9684000 CDIH= 41.5174403 HBDA= 6.4075629 |
| IMPR= 178.3349477 VDW= 0.0000000 eefxpot= -1394.9747543 |
| hbond= 2.5822588 noe= 97.7033813 tDB= 656.6462910 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 1050.00
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step= 0 ---- time= 0 ---- delta_t= 0.0055213 --*
| E(kin)+E(poten)= 392.452 E(kin)= 724.130 temperature= 1054.700 |
| E(poten)= -331.6780640 grad= 13.3490363 ANGL= 71.7780739 |
| BOND= 0.9684000 CDIH= 41.5174403 HBDA= 6.4075629 |
| IMPR= 179.8181567 VDW= 0.0000000 eefxpot= -1406.5767382 |
| hbond= 2.5822588 noe= 98.6597619 tDB= 673.1670197 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step= 65 ---- time= 0.40322 ---- delta_t= 0.0063794 --*
| E(kin)+E(poten)= 388.323 E(kin)= 717.613 temperature= 1045.208 |
| E(poten)= -329.2907482 grad= 12.8836734 ANGL= 71.6362077 |
| BOND= 1.5828671 CDIH= 59.0540041 HBDA= 2.3951160 |
| IMPR= 151.2737057 VDW= 0.0000000 eefxpot= -1391.2299330 |
| hbond= 0.3073033 noe= 108.4763272 tDB= 667.2136537 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 1037.50
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step= 0 ---- time= 0 ---- delta_t= 0.0063794 --*
| E(kin)+E(poten)= 396.095 E(kin)= 717.613 temperature= 1045.208 |
| E(poten)= -321.5184868 grad= 12.9497680 ANGL= 71.8727043 |
| BOND= 1.5828671 CDIH= 59.0540041 HBDA= 2.3951160 |
| IMPR= 152.5318518 VDW= 0.0000000 eefxpot= -1402.8008172 |
| hbond= 0.3073033 noe= 109.5381548 tDB= 684.0003290 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step= 64 ---- time= 0.40154 ---- delta_t= 0.0054805 --*
| E(kin)+E(poten)= 346.899 E(kin)= 699.068 temperature= 1018.197 |
| E(poten)= -352.1692960 grad= 12.8657918 ANGL= 66.2593890 |
| BOND= 1.7387191 CDIH= 62.1102265 HBDA= 4.5625933 |
| IMPR= 141.5050905 VDW= 0.0000000 eefxpot= -1414.5482734 |
| hbond= 1.7775623 noe= 100.9544304 tDB= 683.4709664 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 1025.00
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step= 0 ---- time= 0 ---- delta_t= 0.0054805 --*
| E(kin)+E(poten)= 354.714 E(kin)= 699.068 temperature= 1018.197 |
| E(poten)= -344.3546367 grad= 12.9288336 ANGL= 66.4781419 |
| BOND= 1.7387191 CDIH= 62.1102265 HBDA= 4.5625933 |
| IMPR= 142.6819983 VDW= 0.0000000 eefxpot= -1426.3131716 |
| hbond= 1.7775623 noe= 101.9426800 tDB= 700.6666135 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step= 69 ---- time= 0.40515 ---- delta_t= 0.0063736 --*
| E(kin)+E(poten)= 286.025 E(kin)= 702.858 temperature= 1023.718 |
| E(poten)= -416.8329245 grad= 12.1884225 ANGL= 56.1714417 |
| BOND= 4.3077927 CDIH= 57.6242809 HBDA= 5.8592029 |
| IMPR= 129.6719627 VDW= 0.0000000 eefxpot= -1437.4892353 |
| hbond= 2.2614406 noe= 68.8046746 tDB= 695.9555148 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 1012.50
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step= 0 ---- time= 0 ---- delta_t= 0.0063736 --*
| E(kin)+E(poten)= 293.517 E(kin)= 702.858 temperature= 1023.718 |
| E(poten)= -409.3414437 grad= 12.2477786 ANGL= 56.3568936 |
| BOND= 4.3077927 CDIH= 57.6242809 HBDA= 5.8592029 |
| IMPR= 130.7504624 VDW= 0.0000000 eefxpot= -1449.4450327 |
| hbond= 2.2614406 noe= 69.4781783 tDB= 713.4653377 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step= 62 ---- time= 0.40177 ---- delta_t= 0.0063122 --*
| E(kin)+E(poten)= 321.686 E(kin)= 699.357 temperature= 1018.618 |
| E(poten)= -377.6715836 grad= 11.9020107 ANGL= 60.2426719 |
| BOND= 0.8732599 CDIH= 42.4439041 HBDA= 0.5159232 |
| IMPR= 158.8182180 VDW= 0.0000000 eefxpot= -1463.8078480 |
| hbond= 5.8973819 noe= 99.7522833 tDB= 717.5926222 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 1000.00
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step= 0 ---- time= 0 ---- delta_t= 0.0063122 --*
| E(kin)+E(poten)= 330.062 E(kin)= 699.357 temperature= 1018.618 |
| E(poten)= -369.2957515 grad= 11.9721360 ANGL= 60.4415593 |
| BOND= 0.8732599 CDIH= 42.4439041 HBDA= 0.5159232 |
| IMPR= 160.1391129 VDW= 0.0000000 eefxpot= -1475.9823728 |
| hbond= 5.8973819 noe= 100.7287317 tDB= 735.6467482 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step= 67 ---- time= 0.40493 ---- delta_t= 0.0061067 --*
| E(kin)+E(poten)= 337.234 E(kin)= 686.086 temperature= 999.289 |
| E(poten)= -348.8517255 grad= 13.1566014 ANGL= 69.7973565 |
| BOND= 2.6953693 CDIH= 59.8203692 HBDA= 3.5602939 |
| IMPR= 135.7147318 VDW= 0.0000000 eefxpot= -1451.9185824 |
| hbond= 0.6121369 noe= 92.2658764 tDB= 738.6007230 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 987.50
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step= 0 ---- time= 0 ---- delta_t= 0.0061067 --*
| E(kin)+E(poten)= 346.004 E(kin)= 686.086 temperature= 999.289 |
| E(poten)= -340.0824502 grad= 13.2207067 ANGL= 70.0277881 |
| BOND= 2.6953693 CDIH= 59.8203692 HBDA= 3.5602939 |
| IMPR= 136.8434860 VDW= 0.0000000 eefxpot= -1463.9943476 |
| hbond= 0.6121369 noe= 93.1690321 tDB= 757.1834221 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step= 69 ---- time= 0.40103 ---- delta_t= 0.006585 --*
| E(kin)+E(poten)= 334.553 E(kin)= 680.321 temperature= 990.892 |
| E(poten)= -345.7677162 grad= 12.1632497 ANGL= 61.6805675 |
| BOND= 0.8573272 CDIH= 36.5722762 HBDA= 1.4957720 |
| IMPR= 135.4342854 VDW= 0.0000000 eefxpot= -1449.2973734 |
| hbond= 0.3970101 noe= 104.5554485 tDB= 762.5369704 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 975.00
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step= 0 ---- time= 0 ---- delta_t= 0.006585 --*
| E(kin)+E(poten)= 344.038 E(kin)= 680.321 temperature= 990.892 |
| E(poten)= -336.2832331 grad= 12.2303932 ANGL= 61.8841997 |
| BOND= 0.8573272 CDIH= 36.5722762 HBDA= 1.4957720 |
| IMPR= 136.5607186 VDW= 0.0000000 eefxpot= -1461.3514609 |
| hbond= 0.3970101 noe= 105.5789422 tDB= 781.7219817 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step= 68 ---- time= 0.40398 ---- delta_t= 0.0058909 --*
| E(kin)+E(poten)= 294.341 E(kin)= 688.449 temperature= 1002.731 |
| E(poten)= -394.1082315 grad= 12.3924599 ANGL= 58.5811846 |
| BOND= 4.1025386 CDIH= 51.3062277 HBDA= 1.6818536 |
| IMPR= 132.5610352 VDW= 0.0000000 eefxpot= -1508.4346147 |
| hbond= 1.3218951 noe= 91.1280067 tDB= 773.6436417 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 962.50
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step= 0 ---- time= 0 ---- delta_t= 0.0058909 --*
| E(kin)+E(poten)= 303.448 E(kin)= 688.449 temperature= 1002.731 |
| E(poten)= -385.0014462 grad= 12.4531895 ANGL= 58.7745879 |
| BOND= 4.1025386 CDIH= 51.3062277 HBDA= 1.6818536 |
| IMPR= 133.6635319 VDW= 0.0000000 eefxpot= -1520.9801125 |
| hbond= 1.3218951 noe= 92.0200730 tDB= 793.1079586 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step= 70 ---- time= 0.40029 ---- delta_t= 0.0051615 --*
| E(kin)+E(poten)= 285.833 E(kin)= 665.792 temperature= 969.730 |
| E(poten)= -379.9586626 grad= 13.3185927 ANGL= 66.6366713 |
| BOND= 5.7482435 CDIH= 62.3897634 HBDA= 4.2336778 |
| IMPR= 133.7275649 VDW= 0.0000000 eefxpot= -1559.7483895 |
| hbond= 2.2375349 noe= 110.9636604 tDB= 793.8526108 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 950.00
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step= 0 ---- time= 0 ---- delta_t= 0.0051615 --*
| E(kin)+E(poten)= 295.252 E(kin)= 665.792 temperature= 969.730 |
| E(poten)= -370.5400662 grad= 13.3826931 ANGL= 66.8566708 |
| BOND= 5.7482435 CDIH= 62.3897634 HBDA= 4.2336778 |
| IMPR= 134.8397986 VDW= 0.0000000 eefxpot= -1572.7210686 |
| hbond= 2.2375349 noe= 112.0498152 tDB= 813.8254983 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step= 72 ---- time= 0.40283 ---- delta_t= 0.0056417 --*
| E(kin)+E(poten)= 308.952 E(kin)= 661.571 temperature= 963.583 |
| E(poten)= -352.6194888 grad= 12.0160965 ANGL= 59.8564908 |
| BOND= 0.3200563 CDIH= 44.3807561 HBDA= 3.5101792 |
| IMPR= 145.3079787 VDW= 0.0000000 eefxpot= -1533.2631392 |
| hbond= 2.0782378 noe= 108.6353019 tDB= 816.5546496 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 937.50
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step= 0 ---- time= 0 ---- delta_t= 0.0056417 --*
| E(kin)+E(poten)= 319.213 E(kin)= 661.571 temperature= 963.583 |
| E(poten)= -342.3582693 grad= 12.0843528 ANGL= 60.0541047 |
| BOND= 0.3200563 CDIH= 44.3807561 HBDA= 3.5101792 |
| IMPR= 146.5165104 VDW= 0.0000000 eefxpot= -1546.0153444 |
| hbond= 2.0782378 noe= 109.6987078 tDB= 837.0985230 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step= 81 ---- time= 0.4015 ---- delta_t= 0.0060098 --*
| E(kin)+E(poten)= 308.267 E(kin)= 641.511 temperature= 934.365 |
| E(poten)= -333.2438866 grad= 13.4559415 ANGL= 70.2606611 |
| BOND= 4.4433618 CDIH= 46.9467999 HBDA= 0.5151627 |
| IMPR= 156.8743591 VDW= 0.0000000 eefxpot= -1537.9996335 |
| hbond= 8.3335308 noe= 82.9021211 tDB= 834.4797504 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 925.00
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step= 0 ---- time= 0 ---- delta_t= 0.0060098 --*
| E(kin)+E(poten)= 318.819 E(kin)= 641.511 temperature= 934.365 |
| E(poten)= -322.6925051 grad= 13.5259338 ANGL= 70.4926203 |
| BOND= 4.4433618 CDIH= 46.9467999 HBDA= 0.5151627 |
| IMPR= 158.1790958 VDW= 0.0000000 eefxpot= -1550.7913007 |
| hbond= 8.3335308 noe= 83.7136419 tDB= 855.4745824 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step= 73 ---- time= 0.4006 ---- delta_t= 0.0053711 --*
| E(kin)+E(poten)= 266.674 E(kin)= 632.425 temperature= 921.131 |
| E(poten)= -365.7513641 grad= 13.1988726 ANGL= 69.7944901 |
| BOND= 3.7465929 CDIH= 49.4545117 HBDA= 2.7579873 |
| IMPR= 149.0620335 VDW= 0.0000000 eefxpot= -1565.9946686 |
| hbond= 0.7106540 noe= 75.5856418 tDB= 849.1313933 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 912.50
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step= 0 ---- time= 0 ---- delta_t= 0.0053711 --*
| E(kin)+E(poten)= 277.223 E(kin)= 632.425 temperature= 921.131 |
| E(poten)= -355.2020468 grad= 13.2684572 ANGL= 70.0249130 |
| BOND= 3.7465929 CDIH= 49.4545117 HBDA= 2.7579873 |
| IMPR= 150.3017977 VDW= 0.0000000 eefxpot= -1579.0192074 |
| hbond= 0.7106540 noe= 76.3255334 tDB= 870.4951706 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step= 75 ---- time= 0.4031 ---- delta_t= 0.0059787 --*
| E(kin)+E(poten)= 222.827 E(kin)= 629.719 temperature= 917.189 |
| E(poten)= -406.8916434 grad= 11.9571396 ANGL= 65.8030052 |
| BOND= 0.8734948 CDIH= 45.4443592 HBDA= 0.7240015 |
| IMPR= 126.9441963 VDW= 0.0000000 eefxpot= -1623.5003096 |
| hbond= 2.3340479 noe= 103.8746785 tDB= 870.6108828 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 900.00
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step= 0 ---- time= 0 ---- delta_t= 0.0059787 --*
| E(kin)+E(poten)= 233.518 E(kin)= 629.719 temperature= 917.189 |
| E(poten)= -396.2008098 grad= 12.0213746 ANGL= 66.0202508 |
| BOND= 0.8734948 CDIH= 45.4443592 HBDA= 0.7240015 |
| IMPR= 128.0000037 VDW= 0.0000000 eefxpot= -1637.0031220 |
| hbond= 2.3340479 noe= 104.8915162 tDB= 892.5146382 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step= 71 ---- time= 0.40315 ---- delta_t= 0.0058387 --*
| E(kin)+E(poten)= 190.129 E(kin)= 618.989 temperature= 901.561 |
| E(poten)= -428.8602060 grad= 12.8306329 ANGL= 68.5565419 |
| BOND= 3.8308873 CDIH= 34.1536117 HBDA= 2.4074030 |
| IMPR= 147.8094094 VDW= 0.0000000 eefxpot= -1650.0212061 |
| hbond= 0.0519467 noe= 78.3171712 tDB= 886.0340290 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 887.50
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step= 0 ---- time= 0 ---- delta_t= 0.0058387 --*
| E(kin)+E(poten)= 200.920 E(kin)= 618.989 temperature= 901.561 |
| E(poten)= -418.0691864 grad= 12.9037122 ANGL= 68.7828759 |
| BOND= 3.8308873 CDIH= 34.1536117 HBDA= 2.4074030 |
| IMPR= 149.0387497 VDW= 0.0000000 eefxpot= -1663.7445389 |
| hbond= 0.0519467 noe= 79.0837749 tDB= 908.3261033 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step= 73 ---- time= 0.40138 ---- delta_t= 0.00532 --*
| E(kin)+E(poten)= 206.551 E(kin)= 605.958 temperature= 882.581 |
| E(poten)= -399.4064319 grad= 13.3503537 ANGL= 67.1826406 |
| BOND= 1.3224640 CDIH= 54.7714724 HBDA= 0.1727659 |
| IMPR= 150.3589512 VDW= 0.0000000 eefxpot= -1668.5370043 |
| hbond= 0.0282208 noe= 87.8663613 tDB= 907.4276962 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 875.00
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step= 0 ---- time= 0 ---- delta_t= 0.00532 --*
| E(kin)+E(poten)= 217.837 E(kin)= 605.958 temperature= 882.581 |
| E(poten)= -388.1209952 grad= 13.4193619 ANGL= 67.4044427 |
| BOND= 1.3224640 CDIH= 54.7714724 HBDA= 0.1727659 |
| IMPR= 151.6094861 VDW= 0.0000000 eefxpot= -1682.4142208 |
| hbond= 0.0282208 noe= 88.7264741 tDB= 930.2578995 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step= 76 ---- time= 0.40467 ---- delta_t= 0.0055174 --*
| E(kin)+E(poten)= 198.518 E(kin)= 606.445 temperature= 883.291 |
| E(poten)= -407.9269366 grad= 12.7983578 ANGL= 73.7158585 |
| BOND= 2.9030197 CDIH= 40.6059241 HBDA= 0.6244629 |
| IMPR= 124.7644893 VDW= 0.0000000 eefxpot= -1656.4348098 |
| hbond= 0.0843979 noe= 71.4096911 tDB= 934.4000297 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 862.50
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step= 0 ---- time= 0 ---- delta_t= 0.0055174 --*
| E(kin)+E(poten)= 210.230 E(kin)= 606.445 temperature= 883.291 |
| E(poten)= -396.2148484 grad= 12.8658184 ANGL= 73.9592314 |
| BOND= 2.9030197 CDIH= 40.6059241 HBDA= 0.6244629 |
| IMPR= 125.8021858 VDW= 0.0000000 eefxpot= -1670.2117797 |
| hbond= 0.0843979 noe= 72.1087216 tDB= 957.9089879 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step= 82 ---- time= 0.40265 ---- delta_t= 0.0053237 --*
| E(kin)+E(poten)= 194.772 E(kin)= 585.396 temperature= 852.633 |
| E(poten)= -390.6238834 grad= 12.7506165 ANGL= 69.1704442 |
| BOND= 2.3142799 CDIH= 33.8009276 HBDA= 2.9340105 |
| IMPR= 117.6567734 VDW= 0.0000000 eefxpot= -1666.2585642 |
| hbond= 1.3139651 noe= 82.0246694 tDB= 966.4196106 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 850.00
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step= 0 ---- time= 0 ---- delta_t= 0.0053237 --*
| E(kin)+E(poten)= 207.238 E(kin)= 585.396 temperature= 852.633 |
| E(poten)= -378.1576343 grad= 12.8181319 ANGL= 69.3988009 |
| BOND= 2.3142799 CDIH= 33.8009276 HBDA= 2.9340105 |
| IMPR= 118.6353150 VDW= 0.0000000 eefxpot= -1680.1166976 |
| hbond= 1.3139651 noe= 82.8275457 tDB= 990.7342186 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step= 85 ---- time= 0.40324 ---- delta_t= 0.0052163 --*
| E(kin)+E(poten)= 180.299 E(kin)= 584.316 temperature= 851.060 |
| E(poten)= -404.0172348 grad= 12.4147417 ANGL= 71.4119196 |
| BOND= 0.6645665 CDIH= 34.7088779 HBDA= 2.7440775 |
| IMPR= 123.0185272 VDW= 0.0000000 eefxpot= -1709.4951635 |
| hbond= 0.8108078 noe= 94.5462757 tDB= 977.5728766 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 837.50
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step= 0 ---- time= 0 ---- delta_t= 0.0052163 --*
| E(kin)+E(poten)= 192.860 E(kin)= 584.316 temperature= 851.060 |
| E(poten)= -391.4557163 grad= 12.4842316 ANGL= 71.6476815 |
| BOND= 0.6645665 CDIH= 34.7088779 HBDA= 2.7440775 |
| IMPR= 124.0416808 VDW= 0.0000000 eefxpot= -1723.7131531 |
| hbond= 0.8108078 noe= 95.4717971 tDB= 1002.1679476 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step= 83 ---- time= 0.40096 ---- delta_t= 0.0047483 --*
| E(kin)+E(poten)= 178.237 E(kin)= 578.838 temperature= 843.082 |
| E(poten)= -400.6013580 grad= 11.6071085 ANGL= 66.2917219 |
| BOND= 1.6078988 CDIH= 27.4499793 HBDA= 2.1901179 |
| IMPR= 104.3157928 VDW= 0.0000000 eefxpot= -1695.1937129 |
| hbond= 2.4186359 noe= 87.7558563 tDB= 1002.5623520 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 825.00
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step= 0 ---- time= 0 ---- delta_t= 0.0047483 --*
| E(kin)+E(poten)= 191.307 E(kin)= 578.838 temperature= 843.082 |
| E(poten)= -387.5314711 grad= 11.6726166 ANGL= 66.5105824 |
| BOND= 1.6078988 CDIH= 27.4499793 HBDA= 2.1901179 |
| IMPR= 105.1834046 VDW= 0.0000000 eefxpot= -1709.2929209 |
| hbond= 2.4186359 noe= 88.6148979 tDB= 1027.7859330 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step= 87 ---- time= 0.40496 ---- delta_t= 0.0051336 --*
| E(kin)+E(poten)= 161.242 E(kin)= 571.283 temperature= 832.077 |
| E(poten)= -410.0406707 grad= 12.2123386 ANGL= 65.5443195 |
| BOND= 2.7667394 CDIH= 27.2655439 HBDA= 4.3203612 |
| IMPR= 116.0052643 VDW= 0.0000000 eefxpot= -1737.3222976 |
| hbond= 2.3488170 noe= 84.2901010 tDB= 1024.7404805 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 812.50
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step= 0 ---- time= 0 ---- delta_t= 0.0051336 --*
| E(kin)+E(poten)= 174.581 E(kin)= 571.283 temperature= 832.077 |
| E(poten)= -396.7018230 grad= 12.2804730 ANGL= 65.7607127 |
| BOND= 2.7667394 CDIH= 27.2655439 HBDA= 4.3203612 |
| IMPR= 116.9700841 VDW= 0.0000000 eefxpot= -1751.7716677 |
| hbond= 2.3488170 noe= 85.1151839 tDB= 1050.5224024 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step= 83 ---- time= 0.40345 ---- delta_t= 0.0049715 --*
| E(kin)+E(poten)= 145.687 E(kin)= 547.490 temperature= 797.423 |
| E(poten)= -401.8032920 grad= 13.2136765 ANGL= 75.7365748 |
| BOND= 2.6697125 CDIH= 35.6101527 HBDA= 0.6195711 |
| IMPR= 119.6512705 VDW= 0.0000000 eefxpot= -1756.4780573 |
| hbond= 0.5956597 noe= 84.0108864 tDB= 1035.7809376 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 800.00
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step= 0 ---- time= 0 ---- delta_t= 0.0049715 --*
| E(kin)+E(poten)= 159.205 E(kin)= 547.490 temperature= 797.423 |
| E(poten)= -388.2852457 grad= 13.2851938 ANGL= 75.9866150 |
| BOND= 2.6697125 CDIH= 35.6101527 HBDA= 0.6195711 |
| IMPR= 120.6464320 VDW= 0.0000000 eefxpot= -1771.0870073 |
| hbond= 0.5956597 noe= 84.8332309 tDB= 1061.8403877 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step= 80 ---- time= 0.40263 ---- delta_t= 0.0053641 --*
| E(kin)+E(poten)= 115.303 E(kin)= 559.400 temperature= 814.769 |
| E(poten)= -444.0965966 grad= 11.1322872 ANGL= 56.1365658 |
| BOND= 1.3358596 CDIH= 30.4922968 HBDA= 0.5290487 |
| IMPR= 103.0487918 VDW= 0.0000000 eefxpot= -1762.4758330 |
| hbond= 3.1539834 noe= 76.0348674 tDB= 1047.6478227 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 787.50
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step= 0 ---- time= 0 ---- delta_t= 0.0053641 --*
| E(kin)+E(poten)= 128.790 E(kin)= 559.400 temperature= 814.769 |
| E(poten)= -430.6100292 grad= 11.1971179 ANGL= 56.3218938 |
| BOND= 1.3358596 CDIH= 30.4922968 HBDA= 0.5290487 |
| IMPR= 103.9058414 VDW= 0.0000000 eefxpot= -1777.1342200 |
| hbond= 3.1539834 noe= 76.7791563 tDB= 1074.0061107 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step= 86 ---- time= 0.40099 ---- delta_t= 0.0048107 --*
| E(kin)+E(poten)= 155.708 E(kin)= 543.596 temperature= 791.750 |
| E(poten)= -387.8877200 grad= 11.5566456 ANGL= 57.8124143 |
| BOND= 0.9566629 CDIH= 37.1360870 HBDA= 2.1591135 |
| IMPR= 140.9447141 VDW= 0.0000000 eefxpot= -1784.7999454 |
| hbond= 0.3829091 noe= 73.3554611 tDB= 1084.1648633 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 775.00
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step= 0 ---- time= 0 ---- delta_t= 0.0048107 --*
| E(kin)+E(poten)= 170.221 E(kin)= 543.596 temperature= 791.750 |
| E(poten)= -373.3742083 grad= 11.6287867 ANGL= 58.0032831 |
| BOND= 0.9566629 CDIH= 37.1360870 HBDA= 2.1591135 |
| IMPR= 142.1169668 VDW= 0.0000000 eefxpot= -1799.6443233 |
| hbond= 0.3829091 noe= 74.0735600 tDB= 1111.4415326 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step= 79 ---- time= 0.40273 ---- delta_t= 0.0050057 --*
| E(kin)+E(poten)= 155.330 E(kin)= 525.048 temperature= 764.736 |
| E(poten)= -369.7180088 grad= 13.4550597 ANGL= 72.2629763 |
| BOND= 1.7588599 CDIH= 29.1393462 HBDA= 1.9743267 |
| IMPR= 147.0382071 VDW= 0.0000000 eefxpot= -1783.7875532 |
| hbond= 4.1179611 noe= 47.3417978 tDB= 1110.4360693 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 762.50
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step= 0 ---- time= 0 ---- delta_t= 0.0050057 --*
| E(kin)+E(poten)= 170.357 E(kin)= 525.048 temperature= 764.736 |
| E(poten)= -354.6910118 grad= 13.5338200 ANGL= 72.5015438 |
| BOND= 1.7588599 CDIH= 29.1393462 HBDA= 1.9743267 |
| IMPR= 148.2611312 VDW= 0.0000000 eefxpot= -1798.6234027 |
| hbond= 4.1179611 noe= 47.8051931 tDB= 1138.3740290 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step= 76 ---- time= 0.4013 ---- delta_t= 0.0053726 --*
| E(kin)+E(poten)= 132.297 E(kin)= 523.922 temperature= 763.096 |
| E(poten)= -391.6245530 grad= 12.1485252 ANGL= 55.8835307 |
| BOND= 2.7629675 CDIH= 46.4685195 HBDA= 0.7562447 |
| IMPR= 113.9168073 VDW= 0.0000000 eefxpot= -1818.1249701 |
| hbond= 0.2841936 noe= 65.3612928 tDB= 1141.0668609 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 750.00
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step= 0 ---- time= 0 ---- delta_t= 0.0053726 --*
| E(kin)+E(poten)= 147.656 E(kin)= 523.922 temperature= 763.096 |
| E(poten)= -376.2658378 grad= 12.2138410 ANGL= 56.0680273 |
| BOND= 2.7629675 CDIH= 46.4685195 HBDA= 0.7562447 |
| IMPR= 114.8642621 VDW= 0.0000000 eefxpot= -1833.2464547 |
| hbond= 0.2841936 noe= 66.0010985 tDB= 1169.7753036 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step= 77 ---- time= 0.40497 ---- delta_t= 0.0065982 --*
| E(kin)+E(poten)= 161.919 E(kin)= 514.242 temperature= 748.997 |
| E(poten)= -352.3233961 grad= 12.3044218 ANGL= 66.4775257 |
| BOND= 3.0534093 CDIH= 33.0541546 HBDA= 1.4093955 |
| IMPR= 126.2540050 VDW= 0.0000000 eefxpot= -1829.6927293 |
| hbond= 1.7609829 noe= 83.8558181 tDB= 1161.5040420 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 737.50
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step= 0 ---- time= 0 ---- delta_t= 0.0065982 --*
| E(kin)+E(poten)= 178.014 E(kin)= 514.242 temperature= 748.997 |
| E(poten)= -336.2283457 grad= 12.3764823 ANGL= 66.6969999 |
| BOND= 3.0534093 CDIH= 33.0541546 HBDA= 1.4093955 |
| IMPR= 127.3040828 VDW= 0.0000000 eefxpot= -1844.9106199 |
| hbond= 1.7609829 noe= 84.6766722 tDB= 1190.7265770 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step= 81 ---- time= 0.40046 ---- delta_t= 0.004685 --*
| E(kin)+E(poten)= 160.546 E(kin)= 510.392 temperature= 743.389 |
| E(poten)= -349.8464578 grad= 12.0069722 ANGL= 58.8414656 |
| BOND= 0.8706791 CDIH= 30.6168985 HBDA= 0.7423417 |
| IMPR= 132.6176049 VDW= 0.0000000 eefxpot= -1839.1143098 |
| hbond= 0.5466065 noe= 63.3102074 tDB= 1201.7220483 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 725.00
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step= 0 ---- time= 0 ---- delta_t= 0.004685 --*
| E(kin)+E(poten)= 177.401 E(kin)= 510.392 temperature= 743.389 |
| E(poten)= -332.9908143 grad= 12.0786702 ANGL= 59.0357293 |
| BOND= 0.8706791 CDIH= 30.6168985 HBDA= 0.7423417 |
| IMPR= 133.7205913 VDW= 0.0000000 eefxpot= -1854.4103026 |
| hbond= 0.5466065 noe= 63.9299288 tDB= 1231.9567132 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step= 89 ---- time= 0.40453 ---- delta_t= 0.0046929 --*
| E(kin)+E(poten)= 148.836 E(kin)= 499.692 temperature= 727.805 |
| E(poten)= -350.8562127 grad= 12.0548418 ANGL= 58.4211830 |
| BOND= 1.1620167 CDIH= 39.5454193 HBDA= 0.9981986 |
| IMPR= 124.4657824 VDW= 0.0000000 eefxpot= -1879.1478763 |
| hbond= 1.4424967 noe= 69.0927353 tDB= 1233.1638316 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 712.50
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step= 0 ---- time= 0 ---- delta_t= 0.0046929 --*
| E(kin)+E(poten)= 166.137 E(kin)= 499.692 temperature= 727.805 |
| E(poten)= -333.5552567 grad= 12.1257945 ANGL= 58.6140568 |
| BOND= 1.1620167 CDIH= 39.5454193 HBDA= 0.9981986 |
| IMPR= 125.5009812 VDW= 0.0000000 eefxpot= -1894.7770028 |
| hbond= 1.4424967 noe= 69.7691005 tDB= 1264.1894764 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step= 81 ---- time= 0.40255 ---- delta_t= 0.0053298 --*
| E(kin)+E(poten)= 169.839 E(kin)= 493.494 temperature= 718.777 |
| E(poten)= -323.6545419 grad= 11.6996830 ANGL= 52.4747459 |
| BOND= 3.1578954 CDIH= 39.9049974 HBDA= 0.5911556 |
| IMPR= 117.8352946 VDW= 0.0000000 eefxpot= -1885.6687633 |
| hbond= 0.4755089 noe= 85.6452871 tDB= 1261.9293365 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 700.00
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step= 0 ---- time= 0 ---- delta_t= 0.0053298 --*
| E(kin)+E(poten)= 187.897 E(kin)= 493.494 temperature= 718.777 |
| E(poten)= -305.5967248 grad= 11.7681116 ANGL= 52.6479903 |
| BOND= 3.1578954 CDIH= 39.9049974 HBDA= 0.5911556 |
| IMPR= 118.8153277 VDW= 0.0000000 eefxpot= -1901.3518218 |
| hbond= 0.4755089 noe= 86.4836593 tDB= 1293.6785624 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step= 88 ---- time= 0.4016 ---- delta_t= 0.0052025 --*
| E(kin)+E(poten)= 135.559 E(kin)= 487.449 temperature= 709.972 |
| E(poten)= -351.8892641 grad= 11.3779395 ANGL= 55.8905273 |
| BOND= 0.6288816 CDIH= 44.3537404 HBDA= 0.6061133 |
| IMPR= 100.2832401 VDW= 0.0000000 eefxpot= -1911.3068040 |
| hbond= 0.1766473 noe= 75.0261704 tDB= 1282.4522195 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 687.50
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step= 0 ---- time= 0 ---- delta_t= 0.0052025 --*
| E(kin)+E(poten)= 153.681 E(kin)= 487.449 temperature= 709.972 |
| E(poten)= -333.7673368 grad= 11.4437158 ANGL= 56.0750426 |
| BOND= 0.6288816 CDIH= 44.3537404 HBDA= 0.6061133 |
| IMPR= 101.1173148 VDW= 0.0000000 eefxpot= -1927.2035058 |
| hbond= 0.1766473 noe= 75.7605835 tDB= 1314.7178455 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step= 80 ---- time= 0.40085 ---- delta_t= 0.0047137 --*
| E(kin)+E(poten)= 143.610 E(kin)= 478.494 temperature= 696.929 |
| E(poten)= -334.8841110 grad= 12.3390128 ANGL= 60.9650882 |
| BOND= 0.7104713 CDIH= 47.4133114 HBDA= 0.9586741 |
| IMPR= 120.3713534 VDW= 0.0000000 eefxpot= -1946.5966693 |
| hbond= 0.2059729 noe= 53.5908257 tDB= 1327.4968613 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 675.00
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step= 0 ---- time= 0 ---- delta_t= 0.0047137 --*
| E(kin)+E(poten)= 162.546 E(kin)= 478.494 temperature= 696.929 |
| E(poten)= -315.9480489 grad= 12.4084949 ANGL= 61.1663622 |
| BOND= 0.7104713 CDIH= 47.4133114 HBDA= 0.9586741 |
| IMPR= 121.3724807 VDW= 0.0000000 eefxpot= -1962.7864936 |
| hbond= 0.2059729 noe= 54.1153872 tDB= 1360.8957850 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step= 87 ---- time= 0.40098 ---- delta_t= 0.0045052 --*
| E(kin)+E(poten)= 141.968 E(kin)= 462.546 temperature= 673.701 |
| E(poten)= -320.5780554 grad= 11.8830046 ANGL= 60.2699768 |
| BOND= 0.5621932 CDIH= 29.7131270 HBDA= 0.1084793 |
| IMPR= 122.2533950 VDW= 0.0000000 eefxpot= -1947.3962879 |
| hbond= 0.0000000 noe= 68.7433572 tDB= 1345.1677040 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 662.50
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step= 0 ---- time= 0 ---- delta_t= 0.0045052 --*
| E(kin)+E(poten)= 161.503 E(kin)= 462.546 temperature= 673.701 |
| E(poten)= -301.0426743 grad= 11.9576253 ANGL= 60.4689593 |
| BOND= 0.5621932 CDIH= 29.7131270 HBDA= 0.1084793 |
| IMPR= 123.2701949 VDW= 0.0000000 eefxpot= -1963.5930776 |
| hbond= 0.0000000 noe= 69.4162920 tDB= 1379.0111575 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step= 86 ---- time= 0.40377 ---- delta_t= 0.0052593 --*
| E(kin)+E(poten)= 146.520 E(kin)= 459.866 temperature= 669.798 |
| E(poten)= -313.3458071 grad= 11.5703202 ANGL= 56.0059204 |
| BOND= 1.7298119 CDIH= 38.2210807 HBDA= 0.9993874 |
| IMPR= 98.6933004 VDW= 0.0000000 eefxpot= -1958.8648656 |
| hbond= 0.0992804 noe= 80.0594898 tDB= 1369.7107875 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 650.00
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step= 0 ---- time= 0 ---- delta_t= 0.0052593 --*
| E(kin)+E(poten)= 166.479 E(kin)= 459.866 temperature= 669.798 |
| E(poten)= -293.3873001 grad= 11.6388358 ANGL= 56.1908195 |
| BOND= 1.7298119 CDIH= 38.2210807 HBDA= 0.9993874 |
| IMPR= 99.5141374 VDW= 0.0000000 eefxpot= -1975.1568394 |
| hbond= 0.0992804 noe= 80.8431893 tDB= 1404.1718327 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step= 87 ---- time= 0.40085 ---- delta_t= 0.0050715 --*
| E(kin)+E(poten)= 160.279 E(kin)= 441.165 temperature= 642.559 |
| E(poten)= -280.8854028 grad= 12.0350629 ANGL= 52.0260477 |
| BOND= 3.2078300 CDIH= 36.5766955 HBDA= 0.2903798 |
| IMPR= 117.2363447 VDW= 0.0000000 eefxpot= -1952.3094401 |
| hbond= 0.0506440 noe= 69.8004900 tDB= 1392.2356057 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 637.50
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step= 0 ---- time= 0 ---- delta_t= 0.0050715 --*
| E(kin)+E(poten)= 180.900 E(kin)= 441.165 temperature= 642.559 |
| E(poten)= -260.2649478 grad= 12.1079679 ANGL= 52.1978068 |
| BOND= 3.2078300 CDIH= 36.5766955 HBDA= 0.2903798 |
| IMPR= 118.2113979 VDW= 0.0000000 eefxpot= -1968.5467728 |
| hbond= 0.0506440 noe= 70.4837297 tDB= 1427.2633413 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step= 78 ---- time= 0.40302 ---- delta_t= 0.0049984 --*
| E(kin)+E(poten)= 141.994 E(kin)= 439.423 temperature= 640.022 |
| E(poten)= -297.4287381 grad= 11.4982906 ANGL= 59.0213555 |
| BOND= 1.0829931 CDIH= 37.7679627 HBDA= 1.0585761 |
| IMPR= 94.6905802 VDW= 0.0000000 eefxpot= -1989.0753190 |
| hbond= 0.0820011 noe= 74.2960550 tDB= 1423.6470572 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 625.00
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step= 0 ---- time= 0 ---- delta_t= 0.0049984 --*
| E(kin)+E(poten)= 162.978 E(kin)= 439.423 temperature= 640.022 |
| E(poten)= -276.4445896 grad= 11.5668538 ANGL= 59.2162129 |
| BOND= 1.0829931 CDIH= 37.7679627 HBDA= 1.0585761 |
| IMPR= 95.4781324 VDW= 0.0000000 eefxpot= -2005.6186813 |
| hbond= 0.0820011 noe= 75.0233148 tDB= 1459.4648987 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step= 79 ---- time= 0.4043 ---- delta_t= 0.0047698 --*
| E(kin)+E(poten)= 157.261 E(kin)= 422.270 temperature= 615.039 |
| E(poten)= -265.0088176 grad= 12.7777791 ANGL= 65.6653550 |
| BOND= 1.0740698 CDIH= 55.0156532 HBDA= 0.4384019 |
| IMPR= 115.1544301 VDW= 0.0000000 eefxpot= -2038.4359925 |
| hbond= 0.2503992 noe= 59.0262717 tDB= 1476.8025940 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 612.50
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step= 0 ---- time= 0 ---- delta_t= 0.0047698 --*
| E(kin)+E(poten)= 179.215 E(kin)= 422.270 temperature= 615.039 |
| E(poten)= -243.0548614 grad= 12.8493976 ANGL= 65.8821416 |
| BOND= 1.0740698 CDIH= 55.0156532 HBDA= 0.4384019 |
| IMPR= 116.1121827 VDW= 0.0000000 eefxpot= -2055.3898978 |
| hbond= 0.2503992 noe= 59.6040810 tDB= 1513.9581071 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step= 83 ---- time= 0.404 ---- delta_t= 0.0061891 --*
| E(kin)+E(poten)= 158.921 E(kin)= 413.631 temperature= 602.456 |
| E(poten)= -254.7098494 grad= 11.9658005 ANGL= 59.2887355 |
| BOND= 3.0400755 CDIH= 35.7327782 HBDA= 2.3103689 |
| IMPR= 102.0402994 VDW= 0.0000000 eefxpot= -2025.9450055 |
| hbond= 0.5625934 noe= 61.2051163 tDB= 1507.0551888 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 600.00
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step= 0 ---- time= 0 ---- delta_t= 0.0061891 --*
| E(kin)+E(poten)= 181.631 E(kin)= 413.631 temperature= 602.456 |
| E(poten)= -231.9996711 grad= 12.0352732 ANGL= 59.4844771 |
| BOND= 3.0400755 CDIH= 35.7327782 HBDA= 2.3103689 |
| IMPR= 102.8889679 VDW= 0.0000000 eefxpot= -2042.7947771 |
| hbond= 0.5625934 noe= 61.8042509 tDB= 1544.9715941 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step= 78 ---- time= 0.40032 ---- delta_t= 0.0055046 --*
| E(kin)+E(poten)= 187.720 E(kin)= 415.179 temperature= 604.711 |
| E(poten)= -227.4590982 grad= 12.2662214 ANGL= 57.5055808 |
| BOND= 3.2850146 CDIH= 35.5099629 HBDA= 2.6216243 |
| IMPR= 114.6961723 VDW= 0.0000000 eefxpot= -2052.4320306 |
| hbond= 0.6758550 noe= 61.4486588 tDB= 1549.2300638 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 587.50
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step= 0 ---- time= 0 ---- delta_t= 0.0055046 --*
| E(kin)+E(poten)= 211.373 E(kin)= 415.179 temperature= 604.711 |
| E(poten)= -203.8066780 grad= 12.3405402 ANGL= 57.6954329 |
| BOND= 3.2850146 CDIH= 35.5099629 HBDA= 2.6216243 |
| IMPR= 115.6501219 VDW= 0.0000000 eefxpot= -2069.5024940 |
| hbond= 0.6758550 noe= 62.0501495 tDB= 1588.2076549 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step= 81 ---- time= 0.40059 ---- delta_t= 0.0053254 --*
| E(kin)+E(poten)= 175.347 E(kin)= 402.675 temperature= 586.499 |
| E(poten)= -227.3277841 grad= 12.1494256 ANGL= 63.3062226 |
| BOND= 2.6147252 CDIH= 40.4488739 HBDA= 0.9520671 |
| IMPR= 106.8947701 VDW= 0.0000000 eefxpot= -2097.8830840 |
| hbond= 0.2688221 noe= 65.4342048 tDB= 1590.6356140 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 575.00
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step= 0 ---- time= 0 ---- delta_t= 0.0053254 --*
| E(kin)+E(poten)= 199.657 E(kin)= 402.675 temperature= 586.499 |
| E(poten)= -203.0178251 grad= 12.2185498 ANGL= 63.5152278 |
| BOND= 2.6147252 CDIH= 40.4488739 HBDA= 0.9520671 |
| IMPR= 107.7838094 VDW= 0.0000000 eefxpot= -2115.3310878 |
| hbond= 0.2688221 noe= 66.0747205 tDB= 1630.6550167 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step= 71 ---- time= 0.40246 ---- delta_t= 0.005587 --*
| E(kin)+E(poten)= 166.028 E(kin)= 394.944 temperature= 575.239 |
| E(poten)= -228.9160385 grad= 12.0148625 ANGL= 59.0179519 |
| BOND= 2.2229229 CDIH= 41.3427603 HBDA= 1.5518502 |
| IMPR= 93.7774967 VDW= 0.0000000 eefxpot= -2101.9280221 |
| hbond= 0.2980107 noe= 58.2669641 tDB= 1616.5340268 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 562.50
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step= 0 ---- time= 0 ---- delta_t= 0.005587 --*
| E(kin)+E(poten)= 190.762 E(kin)= 394.944 temperature= 575.239 |
| E(poten)= -204.1820334 grad= 12.0805826 ANGL= 59.2127927 |
| BOND= 2.2229229 CDIH= 41.3427603 HBDA= 1.5518502 |
| IMPR= 94.5574604 VDW= 0.0000000 eefxpot= -2119.4101229 |
| hbond= 0.2980107 noe= 58.8373387 tDB= 1657.2049536 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step= 74 ---- time= 0.40061 ---- delta_t= 0.0057529 --*
| E(kin)+E(poten)= 185.323 E(kin)= 384.988 temperature= 560.737 |
| E(poten)= -199.6644467 grad= 12.1227538 ANGL= 61.6786986 |
| BOND= 1.0640668 CDIH= 33.6678243 HBDA= 0.9520044 |
| IMPR= 110.7102284 VDW= 0.0000000 eefxpot= -2125.8506814 |
| hbond= 0.0581524 noe= 64.0694211 tDB= 1653.9858386 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 550.00
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step= 0 ---- time= 0 ---- delta_t= 0.0057529 --*
| E(kin)+E(poten)= 211.007 E(kin)= 384.988 temperature= 560.737 |
| E(poten)= -173.9806838 grad= 12.1992730 ANGL= 61.8823287 |
| BOND= 1.0640668 CDIH= 33.6678243 HBDA= 0.9520044 |
| IMPR= 111.6310170 VDW= 0.0000000 eefxpot= -2143.5316044 |
| hbond= 0.0581524 noe= 64.6965873 tDB= 1695.5989396 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step= 84 ---- time= 0.40021 ---- delta_t= 0.0051507 --*
| E(kin)+E(poten)= 171.185 E(kin)= 379.806 temperature= 553.190 |
| E(poten)= -208.6210997 grad= 11.8827543 ANGL= 60.4316522 |
| BOND= 0.8481427 CDIH= 32.7848011 HBDA= 1.0888833 |
| IMPR= 103.2893985 VDW= 0.0000000 eefxpot= -2143.7545906 |
| hbond= 2.2029362 noe= 62.8585237 tDB= 1671.6291532 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 537.50
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step= 0 ---- time= 0 ---- delta_t= 0.0051507 --*
| E(kin)+E(poten)= 197.086 E(kin)= 379.806 temperature= 553.190 |
| E(poten)= -182.7199333 grad= 11.9560078 ANGL= 60.6311611 |
| BOND= 0.8481427 CDIH= 32.7848011 HBDA= 1.0888833 |
| IMPR= 104.1484603 VDW= 0.0000000 eefxpot= -2161.5842792 |
| hbond= 2.2029362 noe= 63.4738337 tDB= 1713.6861274 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step= 85 ---- time= 0.40227 ---- delta_t= 0.004732 --*
| E(kin)+E(poten)= 158.723 E(kin)= 365.268 temperature= 532.015 |
| E(poten)= -206.5450589 grad= 11.9933468 ANGL= 59.7448466 |
| BOND= 0.2328535 CDIH= 33.5372694 HBDA= 0.5189082 |
| IMPR= 101.1418072 VDW= 0.0000000 eefxpot= -2184.5408254 |
| hbond= 0.3573879 noe= 68.9674992 tDB= 1713.4951945 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 525.00
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step= 0 ---- time= 0 ---- delta_t= 0.004732 --*
| E(kin)+E(poten)= 185.378 E(kin)= 365.268 temperature= 532.015 |
| E(poten)= -179.8901436 grad= 12.0676443 ANGL= 59.9420956 |
| BOND= 0.2328535 CDIH= 33.5372694 HBDA= 0.5189082 |
| IMPR= 101.9830147 VDW= 0.0000000 eefxpot= -2202.7098903 |
| hbond= 0.3573879 noe= 69.6426108 tDB= 1756.6056066 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step= 80 ---- time= 0.40042 ---- delta_t= 0.0048119 --*
| E(kin)+E(poten)= 186.777 E(kin)= 358.935 temperature= 522.791 |
| E(poten)= -172.1581292 grad= 12.1027370 ANGL= 58.5831889 |
| BOND= 1.3189635 CDIH= 45.7183360 HBDA= 1.1451971 |
| IMPR= 95.2240346 VDW= 0.0000000 eefxpot= -2206.0295877 |
| hbond= 1.1268399 noe= 72.8744156 tDB= 1757.8804827 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 512.50
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step= 0 ---- time= 0 ---- delta_t= 0.0048119 --*
| E(kin)+E(poten)= 214.355 E(kin)= 358.935 temperature= 522.791 |
| E(poten)= -144.5798431 grad= 12.1730541 ANGL= 58.7765945 |
| BOND= 1.3189635 CDIH= 45.7183360 HBDA= 1.1451971 |
| IMPR= 96.0160158 VDW= 0.0000000 eefxpot= -2224.3772036 |
| hbond= 1.1268399 noe= 73.5877423 tDB= 1802.1076713 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step= 84 ---- time= 0.40338 ---- delta_t= 0.0046745 --*
| E(kin)+E(poten)= 227.115 E(kin)= 349.562 temperature= 509.139 |
| E(poten)= -122.4468036 grad= 12.2700859 ANGL= 58.0284193 |
| BOND= 1.1421636 CDIH= 36.1283423 HBDA= 0.7803989 |
| IMPR= 117.3696073 VDW= 0.0000000 eefxpot= -2211.9739178 |
| hbond= 0.3102129 noe= 60.9424098 tDB= 1814.8255602 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 500.00
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step= 0 ---- time= 0 ---- delta_t= 0.0046745 --*
| E(kin)+E(poten)= 256.142 E(kin)= 349.562 temperature= 509.139 |
| E(poten)= -93.4199235 grad= 12.3482793 ANGL= 58.2199965 |
| BOND= 1.1421636 CDIH= 36.1283423 HBDA= 0.7803989 |
| IMPR= 118.3457796 VDW= 0.0000000 eefxpot= -2230.3710794 |
| hbond= 0.3102129 noe= 61.5389799 tDB= 1860.4852823 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step= 94 ---- time= 0.40121 ---- delta_t= 0.0056868 --*
| E(kin)+E(poten)= 219.058 E(kin)= 341.477 temperature= 497.364 |
| E(poten)= -122.4194765 grad= 11.6950199 ANGL= 55.5698861 |
| BOND= 2.6369294 CDIH= 44.9459754 HBDA= 3.4474378 |
| IMPR= 94.2657007 VDW= 0.0000000 eefxpot= -2246.3319791 |
| hbond= 1.1118107 noe= 61.8714558 tDB= 1860.0633066 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 487.50
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step= 0 ---- time= 0 ---- delta_t= 0.0056868 --*
| E(kin)+E(poten)= 248.746 E(kin)= 341.477 temperature= 497.364 |
| E(poten)= -92.7313600 grad= 11.7644922 ANGL= 55.7533476 |
| BOND= 2.6369294 CDIH= 44.9459754 HBDA= 3.4474378 |
| IMPR= 95.0497187 VDW= 0.0000000 eefxpot= -2265.0149647 |
| hbond= 1.1118107 noe= 62.4771022 tDB= 1906.8612829 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step= 87 ---- time= 0.40477 ---- delta_t= 0.0052562 --*
| E(kin)+E(poten)= 218.187 E(kin)= 338.695 temperature= 493.311 |
| E(poten)= -120.5080108 grad= 11.6967981 ANGL= 52.9273151 |
| BOND= 1.5953303 CDIH= 41.8722539 HBDA= 0.8269220 |
| IMPR= 100.4637038 VDW= 0.0000000 eefxpot= -2267.4355931 |
| hbond= 1.9032174 noe= 63.9214900 tDB= 1883.4173498 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 475.00
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step= 0 ---- time= 0 ---- delta_t= 0.0052562 --*
| E(kin)+E(poten)= 248.350 E(kin)= 338.695 temperature= 493.311 |
| E(poten)= -90.3447895 grad= 11.7692752 ANGL= 53.1020512 |
| BOND= 1.5953303 CDIH= 41.8722539 HBDA= 0.8269220 |
| IMPR= 101.2992582 VDW= 0.0000000 eefxpot= -2286.2938050 |
| hbond= 1.9032174 noe= 64.5471876 tDB= 1930.8027949 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step= 87 ---- time= 0.40093 ---- delta_t= 0.0045571 --*
| E(kin)+E(poten)= 189.732 E(kin)= 329.932 temperature= 480.548 |
| E(poten)= -140.1995260 grad= 11.3549398 ANGL= 55.3510931 |
| BOND= 3.0227756 CDIH= 29.3189879 HBDA= 0.7361497 |
| IMPR= 90.3265768 VDW= 0.0000000 eefxpot= -2284.7243213 |
| hbond= 0.1985796 noe= 61.2240891 tDB= 1904.3465435 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 462.50
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step= 0 ---- time= 0 ---- delta_t= 0.0045571 --*
| E(kin)+E(poten)= 220.175 E(kin)= 329.932 temperature= 480.548 |
| E(poten)= -109.7563180 grad= 11.4292894 ANGL= 55.5338345 |
| BOND= 3.0227756 CDIH= 29.3189879 HBDA= 0.7361497 |
| IMPR= 91.0778314 VDW= 0.0000000 eefxpot= -2303.7265878 |
| hbond= 0.1985796 noe= 61.8233988 tDB= 1952.2587124 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step= 83 ---- time= 0.40212 ---- delta_t= 0.0045257 --*
| E(kin)+E(poten)= 224.844 E(kin)= 319.526 temperature= 465.392 |
| E(poten)= -94.6824427 grad= 11.8276233 ANGL= 52.9497600 |
| BOND= 2.3686668 CDIH= 34.2824935 HBDA= 1.1594560 |
| IMPR= 98.6927810 VDW= 0.0000000 eefxpot= -2313.6943690 |
| hbond= 0.2050831 noe= 65.2566729 tDB= 1964.0970130 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 450.00
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step= 0 ---- time= 0 ---- delta_t= 0.0045257 --*
| E(kin)+E(poten)= 256.650 E(kin)= 319.526 temperature= 465.392 |
| E(poten)= -62.8760205 grad= 11.9036369 ANGL= 53.1245686 |
| BOND= 2.3686668 CDIH= 34.2824935 HBDA= 1.1594560 |
| IMPR= 99.5136262 VDW= 0.0000000 eefxpot= -2332.9377709 |
| hbond= 0.2050831 noe= 65.8954741 tDB= 2013.5123823 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step= 87 ---- time= 0.40548 ---- delta_t= 0.0053465 --*
| E(kin)+E(poten)= 215.469 E(kin)= 318.594 temperature= 464.035 |
| E(poten)= -103.1252479 grad= 10.9619412 ANGL= 50.2162041 |
| BOND= 1.2908421 CDIH= 28.2121071 HBDA= 0.3615347 |
| IMPR= 87.1667759 VDW= 0.0000000 eefxpot= -2335.5476024 |
| hbond= 0.0025169 noe= 54.0427201 tDB= 2011.1296535 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 437.50
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step= 0 ---- time= 0 ---- delta_t= 0.0053465 --*
| E(kin)+E(poten)= 248.062 E(kin)= 318.594 temperature= 464.035 |
| E(poten)= -70.5318704 grad= 11.0358755 ANGL= 50.3819931 |
| BOND= 1.2908421 CDIH= 28.2121071 HBDA= 0.3615347 |
| IMPR= 87.8917495 VDW= 0.0000000 eefxpot= -2354.9725544 |
| hbond= 0.0025169 noe= 54.5717366 tDB= 2061.7282040 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step= 88 ---- time= 0.40316 ---- delta_t= 0.0060156 --*
| E(kin)+E(poten)= 228.578 E(kin)= 301.534 temperature= 439.186 |
| E(poten)= -72.9562037 grad= 11.4471634 ANGL= 51.5841157 |
| BOND= 3.6017971 CDIH= 41.9618162 HBDA= 0.7073516 |
| IMPR= 79.1822451 VDW= 0.0000000 eefxpot= -2364.6593147 |
| hbond= 0.1175785 noe= 59.9865549 tDB= 2054.5616518 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 425.00
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step= 0 ---- time= 0 ---- delta_t= 0.0060156 --*
| E(kin)+E(poten)= 262.018 E(kin)= 301.534 temperature= 439.186 |
| E(poten)= -39.5154347 grad= 11.5179498 ANGL= 51.7544183 |
| BOND= 3.6017971 CDIH= 41.9618162 HBDA= 0.7073516 |
| IMPR= 79.8408007 VDW= 0.0000000 eefxpot= -2384.3260917 |
| hbond= 0.1175785 noe= 60.5737432 tDB= 2106.2531514 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step= 87 ---- time= 0.40064 ---- delta_t= 0.0051439 --*
| E(kin)+E(poten)= 238.588 E(kin)= 290.189 temperature= 422.662 |
| E(poten)= -51.6010564 grad= 10.9217709 ANGL= 55.4051272 |
| BOND= 2.3325957 CDIH= 27.4814704 HBDA= 1.0692887 |
| IMPR= 78.1207500 VDW= 0.0000000 eefxpot= -2364.8222812 |
| hbond= 0.1469710 noe= 55.8931905 tDB= 2092.7718312 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 412.50
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step= 0 ---- time= 0 ---- delta_t= 0.0051439 --*
| E(kin)+E(poten)= 272.952 E(kin)= 290.189 temperature= 422.662 |
| E(poten)= -17.2372825 grad= 10.9925229 ANGL= 55.5880461 |
| BOND= 2.3325957 CDIH= 27.4814704 HBDA= 1.0692887 |
| IMPR= 78.7704946 VDW= 0.0000000 eefxpot= -2384.4909411 |
| hbond= 0.1469710 noe= 56.4403248 tDB= 2145.4244672 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step= 87 ---- time= 0.40267 ---- delta_t= 0.0043128 --*
| E(kin)+E(poten)= 254.228 E(kin)= 284.954 temperature= 415.037 |
| E(poten)= -30.7262267 grad= 11.4909231 ANGL= 53.1547801 |
| BOND= 1.4014904 CDIH= 30.5932126 HBDA= 0.5956931 |
| IMPR= 96.4076855 VDW= 0.0000000 eefxpot= -2395.8278675 |
| hbond= 0.2452300 noe= 56.3916937 tDB= 2126.3118552 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 400.00
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step= 0 ---- time= 0 ---- delta_t= 0.0043128 --*
| E(kin)+E(poten)= 289.328 E(kin)= 284.954 temperature= 415.037 |
| E(poten)= 4.3737400 grad= 11.5719259 ANGL= 53.3302632 |
| BOND= 1.4014904 CDIH= 30.5932126 HBDA= 0.5956931 |
| IMPR= 97.2095047 VDW= 0.0000000 eefxpot= -2415.7538817 |
| hbond= 0.2452300 noe= 56.9436955 tDB= 2179.8085321 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step= 81 ---- time= 0.40254 ---- delta_t= 0.0049723 --*
| E(kin)+E(poten)= 259.297 E(kin)= 282.923 temperature= 412.079 |
| E(poten)= -23.6262771 grad= 11.0787894 ANGL= 51.8017863 |
| BOND= 1.1347306 CDIH= 36.0804392 HBDA= 0.3907960 |
| IMPR= 78.1446023 VDW= 0.0000000 eefxpot= -2417.8817496 |
| hbond= 0.1265914 noe= 51.7459029 tDB= 2174.8306237 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 387.50
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step= 0 ---- time= 0 ---- delta_t= 0.0049723 --*
| E(kin)+E(poten)= 295.232 E(kin)= 282.923 temperature= 412.079 |
| E(poten)= 12.3086265 grad= 11.1522668 ANGL= 51.9728117 |
| BOND= 1.1347306 CDIH= 36.0804392 HBDA= 0.3907960 |
| IMPR= 78.7945374 VDW= 0.0000000 eefxpot= -2437.9914703 |
| hbond= 0.1265914 noe= 52.2524161 tDB= 2229.5477742 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step= 85 ---- time= 0.40359 ---- delta_t= 0.005172 --*
| E(kin)+E(poten)= 282.515 E(kin)= 269.024 temperature= 391.835 |
| E(poten)= 13.4912724 grad= 11.8828787 ANGL= 51.1916454 |
| BOND= 3.1602166 CDIH= 42.2920578 HBDA= 1.0148515 |
| IMPR= 88.5297624 VDW= 0.0000000 eefxpot= -2449.7279606 |
| hbond= 1.2064186 noe= 55.8998580 tDB= 2219.9244227 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 375.00
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step= 0 ---- time= 0 ---- delta_t= 0.005172 --*
| E(kin)+E(poten)= 319.445 E(kin)= 269.024 temperature= 391.835 |
| E(poten)= 50.4208917 grad= 11.9592207 ANGL= 51.3606522 |
| BOND= 3.1602166 CDIH= 42.2920578 HBDA= 1.0148515 |
| IMPR= 89.2660768 VDW= 0.0000000 eefxpot= -2470.1026903 |
| hbond= 1.2064186 noe= 56.4470666 tDB= 2275.7762418 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step= 88 ---- time= 0.40475 ---- delta_t= 0.0064432 --*
| E(kin)+E(poten)= 310.678 E(kin)= 257.204 temperature= 374.619 |
| E(poten)= 53.4745792 grad= 12.1889001 ANGL= 58.7367783 |
| BOND= 1.8532076 CDIH= 33.6700517 HBDA= 0.0380358 |
| IMPR= 96.4507344 VDW= 0.0000000 eefxpot= -2480.5155804 |
| hbond= 0.0000000 noe= 76.7669217 tDB= 2266.4744301 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 362.50
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step= 0 ---- time= 0 ---- delta_t= 0.0064432 --*
| E(kin)+E(poten)= 348.817 E(kin)= 257.204 temperature= 374.619 |
| E(poten)= 91.6136072 grad= 12.2716977 ANGL= 58.9306883 |
| BOND= 1.8532076 CDIH= 33.6700517 HBDA= 0.0380358 |
| IMPR= 97.2529160 VDW= 0.0000000 eefxpot= -2501.1460495 |
| hbond= 0.0000000 noe= 77.5183753 tDB= 2323.4963820 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step= 87 ---- time= 0.4049 ---- delta_t= 0.0051595 --*
| E(kin)+E(poten)= 311.539 E(kin)= 250.551 temperature= 364.930 |
| E(poten)= 60.9879999 grad= 11.8948748 ANGL= 56.4628433 |
| BOND= 0.6949091 CDIH= 34.8024333 HBDA= 0.5313010 |
| IMPR= 93.2767813 VDW= 0.0000000 eefxpot= -2509.4917884 |
| hbond= 0.9821520 noe= 61.4148765 tDB= 2322.3144916 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 350.00
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step= 0 ---- time= 0 ---- delta_t= 0.0051595 --*
| E(kin)+E(poten)= 350.660 E(kin)= 250.551 temperature= 364.930 |
| E(poten)= 100.1087364 grad= 11.9753415 ANGL= 56.6492562 |
| BOND= 0.6949091 CDIH= 34.8024333 HBDA= 0.5313010 |
| IMPR= 94.0525821 VDW= 0.0000000 eefxpot= -2530.3637085 |
| hbond= 0.9821520 noe= 62.0160568 tDB= 2380.7437542 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step= 84 ---- time= 0.40425 ---- delta_t= 0.0045673 --*
| E(kin)+E(poten)= 319.543 E(kin)= 242.742 temperature= 353.555 |
| E(poten)= 76.8010738 grad= 11.9736220 ANGL= 56.8861826 |
| BOND= 0.7497081 CDIH= 34.3990580 HBDA= 0.4233694 |
| IMPR= 89.1039547 VDW= 0.0000000 eefxpot= -2523.1986754 |
| hbond= 0.3962539 noe= 61.3354942 tDB= 2356.7057283 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 337.50
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step= 0 ---- time= 0 ---- delta_t= 0.0045673 --*
| E(kin)+E(poten)= 359.378 E(kin)= 242.742 temperature= 353.555 |
| E(poten)= 116.6364990 grad= 12.0530588 ANGL= 57.0739888 |
| BOND= 0.7497081 CDIH= 34.3990580 HBDA= 0.4233694 |
| IMPR= 89.8450367 VDW= 0.0000000 eefxpot= -2544.1842432 |
| hbond= 0.3962539 noe= 61.9358979 tDB= 2415.9974295 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step= 78 ---- time= 0.40476 ---- delta_t= 0.0049342 --*
| E(kin)+E(poten)= 362.066 E(kin)= 231.544 temperature= 337.245 |
| E(poten)= 130.5226553 grad= 11.8780588 ANGL= 58.3864212 |
| BOND= 0.4043760 CDIH= 32.6554701 HBDA= 0.8049818 |
| IMPR= 84.2224797 VDW= 0.0000000 eefxpot= -2528.1379947 |
| hbond= 0.5137833 noe= 66.4802797 tDB= 2415.1928581 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 325.00
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step= 0 ---- time= 0 ---- delta_t= 0.0049342 --*
| E(kin)+E(poten)= 403.350 E(kin)= 231.544 temperature= 337.245 |
| E(poten)= 171.8064899 grad= 11.9583256 ANGL= 58.5791800 |
| BOND= 0.4043760 CDIH= 32.6554701 HBDA= 0.8049818 |
| IMPR= 84.9229652 VDW= 0.0000000 eefxpot= -2549.1647312 |
| hbond= 0.5137833 noe= 67.1310408 tDB= 2475.9594239 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step= 84 ---- time= 0.40098 ---- delta_t= 0.0051853 --*
| E(kin)+E(poten)= 389.321 E(kin)= 221.881 temperature= 323.171 |
| E(poten)= 167.4396183 grad= 11.8262183 ANGL= 55.0411250 |
| BOND= 0.4251298 CDIH= 31.9298718 HBDA= 1.0322669 |
| IMPR= 98.3574519 VDW= 0.0000000 eefxpot= -2538.6906425 |
| hbond= 0.0514369 noe= 52.9284441 tDB= 2466.3645343 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 312.50
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step= 0 ---- time= 0 ---- delta_t= 0.0051853 --*
| E(kin)+E(poten)= 431.775 E(kin)= 221.881 temperature= 323.171 |
| E(poten)= 209.8943282 grad= 11.9093046 ANGL= 55.2228432 |
| BOND= 0.4251298 CDIH= 31.9298718 HBDA= 1.0322669 |
| IMPR= 99.1754948 VDW= 0.0000000 eefxpot= -2559.8050349 |
| hbond= 0.0514369 noe= 53.4465419 tDB= 2528.4157777 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step= 87 ---- time= 0.40006 ---- delta_t= 0.0055181 --*
| E(kin)+E(poten)= 384.886 E(kin)= 214.463 temperature= 312.367 |
| E(poten)= 170.4232526 grad= 11.6609710 ANGL= 52.4790224 |
| BOND= 1.2429865 CDIH= 34.7407985 HBDA= 0.9261876 |
| IMPR= 91.1056776 VDW= 0.0000000 eefxpot= -2576.5440316 |
| hbond= 0.0809945 noe= 69.1039690 tDB= 2497.2876482 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 300.00
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step= 0 ---- time= 0 ---- delta_t= 0.0055181 --*
| E(kin)+E(poten)= 427.895 E(kin)= 214.463 temperature= 312.367 |
| E(poten)= 213.4322453 grad= 11.7431490 ANGL= 52.6522779 |
| BOND= 1.2429865 CDIH= 34.7407985 HBDA= 0.9261876 |
| IMPR= 91.8634069 VDW= 0.0000000 eefxpot= -2597.9732426 |
| hbond= 0.0809945 noe= 69.7804169 tDB= 2560.1184192 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step= 88 ---- time= 0.40063 ---- delta_t= 0.0050393 --*
| E(kin)+E(poten)= 410.226 E(kin)= 208.158 temperature= 303.183 |
| E(poten)= 202.0682971 grad= 11.5797466 ANGL= 51.7522405 |
| BOND= 2.3134079 CDIH= 34.7955164 HBDA= 0.4884601 |
| IMPR= 79.5973984 VDW= 0.0000000 eefxpot= -2592.3809300 |
| hbond= 0.6984078 noe= 59.8076672 tDB= 2564.9961289 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 287.50
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step= 0 ---- time= 0 ---- delta_t= 0.0050393 --*
| E(kin)+E(poten)= 454.616 E(kin)= 208.158 temperature= 303.183 |
| E(poten)= 246.4579219 grad= 11.6549359 ANGL= 51.9230963 |
| BOND= 2.3134079 CDIH= 34.7955164 HBDA= 0.4884601 |
| IMPR= 80.2594153 VDW= 0.0000000 eefxpot= -2613.9419359 |
| hbond= 0.6984078 noe= 60.3930962 tDB= 2629.5284578 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step= 85 ---- time= 0.4036 ---- delta_t= 0.0047401 --*
| E(kin)+E(poten)= 429.724 E(kin)= 193.806 temperature= 282.280 |
| E(poten)= 235.9181169 grad= 11.8552570 ANGL= 56.9220637 |
| BOND= 2.5357538 CDIH= 34.7233955 HBDA= 2.3723413 |
| IMPR= 80.1346951 VDW= 0.0000000 eefxpot= -2634.5119408 |
| hbond= 0.5722626 noe= 60.7493610 tDB= 2632.4201846 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 275.00
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step= 0 ---- time= 0 ---- delta_t= 0.0047401 --*
| E(kin)+E(poten)= 475.493 E(kin)= 193.806 temperature= 282.280 |
| E(poten)= 281.6868814 grad= 11.9345810 ANGL= 57.1099912 |
| BOND= 2.5357538 CDIH= 34.7233955 HBDA= 2.3723413 |
| IMPR= 80.8011854 VDW= 0.0000000 eefxpot= -2656.4235081 |
| hbond= 0.5722626 noe= 61.3440327 tDB= 2698.6514269 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step= 84 ---- time= 0.40455 ---- delta_t= 0.004697 --*
| E(kin)+E(poten)= 470.868 E(kin)= 190.889 temperature= 278.031 |
| E(poten)= 279.9796718 grad= 11.1925724 ANGL= 50.6711561 |
| BOND= 0.6265550 CDIH= 31.4063991 HBDA= 0.2748859 |
| IMPR= 79.4608599 VDW= 0.0000000 eefxpot= -2642.8692447 |
| hbond= 0.0242486 noe= 67.9684473 tDB= 2692.4163646 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 262.50
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step= 0 ---- time= 0 ---- delta_t= 0.004697 --*
| E(kin)+E(poten)= 518.119 E(kin)= 190.889 temperature= 278.031 |
| E(poten)= 327.2300012 grad= 11.2760380 ANGL= 50.8384425 |
| BOND= 0.6265550 CDIH= 31.4063991 HBDA= 0.2748859 |
| IMPR= 80.1217430 VDW= 0.0000000 eefxpot= -2664.8502244 |
| hbond= 0.0242486 noe= 68.6337782 tDB= 2760.1541734 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step= 87 ---- time= 0.40164 ---- delta_t= 0.004562 --*
| E(kin)+E(poten)= 508.613 E(kin)= 179.581 temperature= 261.562 |
| E(poten)= 329.0315963 grad= 11.5612218 ANGL= 59.7478615 |
| BOND= 0.3792397 CDIH= 27.4205822 HBDA= 1.2790726 |
| IMPR= 76.5111616 VDW= 0.0000000 eefxpot= -2651.2054602 |
| hbond= 0.0648449 noe= 71.4685408 tDB= 2743.3657533 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 250.00
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step= 0 ---- time= 0 ---- delta_t= 0.004562 --*
| E(kin)+E(poten)= 557.117 E(kin)= 179.581 temperature= 261.562 |
| E(poten)= 377.5359837 grad= 11.6415369 ANGL= 59.9451135 |
| BOND= 0.3792397 CDIH= 27.4205822 HBDA= 1.2790726 |
| IMPR= 77.1475105 VDW= 0.0000000 eefxpot= -2673.2557299 |
| hbond= 0.0648449 noe= 72.1681170 tDB= 2812.3872333 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step= 81 ---- time= 0.40198 ---- delta_t= 0.0048943 --*
| E(kin)+E(poten)= 535.333 E(kin)= 174.479 temperature= 254.129 |
| E(poten)= 360.8541397 grad= 11.4896452 ANGL= 52.1144810 |
| BOND= 1.0513208 CDIH= 33.1737248 HBDA= 0.5513765 |
| IMPR= 78.8188521 VDW= 0.0000000 eefxpot= -2676.1256984 |
| hbond= 0.0122094 noe= 69.0950939 tDB= 2802.1627797 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 237.50
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step= 0 ---- time= 0 ---- delta_t= 0.0048943 --*
| E(kin)+E(poten)= 585.081 E(kin)= 174.479 temperature= 254.129 |
| E(poten)= 410.6022845 grad= 11.5681643 ANGL= 52.2865355 |
| BOND= 1.0513208 CDIH= 33.1737248 HBDA= 0.5513765 |
| IMPR= 79.4743941 VDW= 0.0000000 eefxpot= -2698.3832281 |
| hbond= 0.0122094 noe= 69.7714681 tDB= 2872.6644834 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step= 81 ---- time= 0.40149 ---- delta_t= 0.0047741 --*
| E(kin)+E(poten)= 557.868 E(kin)= 163.968 temperature= 238.820 |
| E(poten)= 393.9007153 grad= 11.7360909 ANGL= 54.1209044 |
| BOND= 1.8008030 CDIH= 35.1332740 HBDA= 0.8974716 |
| IMPR= 83.9013848 VDW= 0.0000000 eefxpot= -2718.6011843 |
| hbond= 0.1120826 noe= 59.2011681 tDB= 2877.3348110 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 225.00
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step= 0 ---- time= 0 ---- delta_t= 0.0047741 --*
| E(kin)+E(poten)= 609.106 E(kin)= 163.968 temperature= 238.820 |
| E(poten)= 445.1378726 grad= 11.8218588 ANGL= 54.2995848 |
| BOND= 1.8008030 CDIH= 35.1332740 HBDA= 0.8974716 |
| IMPR= 84.5991993 VDW= 0.0000000 eefxpot= -2741.2120086 |
| hbond= 0.1120826 noe= 59.7806615 tDB= 2949.7268044 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step= 84 ---- time= 0.40104 ---- delta_t= 0.0054886 --*
| E(kin)+E(poten)= 574.997 E(kin)= 158.447 temperature= 230.779 |
| E(poten)= 416.5501042 grad= 11.8672160 ANGL= 53.2481194 |
| BOND= 2.2990211 CDIH= 39.8647782 HBDA= 0.5429393 |
| IMPR= 82.2617326 VDW= 0.0000000 eefxpot= -2757.1697806 |
| hbond= 0.3804280 noe= 62.1367672 tDB= 2932.9860991 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 212.50
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step= 0 ---- time= 0 ---- delta_t= 0.0054886 --*
| E(kin)+E(poten)= 627.324 E(kin)= 158.447 temperature= 230.779 |
| E(poten)= 468.8770843 grad= 11.9494782 ANGL= 53.4239123 |
| BOND= 2.2990211 CDIH= 39.8647782 HBDA= 0.5429393 |
| IMPR= 82.9459111 VDW= 0.0000000 eefxpot= -2780.1014195 |
| hbond= 0.3804280 noe= 62.7450302 tDB= 3006.7764836 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step= 80 ---- time= 0.40341 ---- delta_t= 0.005165 --*
| E(kin)+E(poten)= 621.117 E(kin)= 143.253 temperature= 208.649 |
| E(poten)= 477.8632871 grad= 11.9658144 ANGL= 54.2419493 |
| BOND= 1.2833621 CDIH= 34.6278759 HBDA= 0.5132382 |
| IMPR= 90.7831759 VDW= 0.0000000 eefxpot= -2760.6297980 |
| hbond= 0.0470305 noe= 62.0126480 tDB= 2994.9838052 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 200.00
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step= 0 ---- time= 0 ---- delta_t= 0.005165 --*
| E(kin)+E(poten)= 675.051 E(kin)= 143.253 temperature= 208.649 |
| E(poten)= 531.7974117 grad= 12.0536090 ANGL= 54.4210267 |
| BOND= 1.2833621 CDIH= 34.6278759 HBDA= 0.5132382 |
| IMPR= 91.5382189 VDW= 0.0000000 eefxpot= -2783.5899381 |
| hbond= 0.0470305 noe= 62.6196723 tDB= 3070.3369252 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step= 85 ---- time= 0.40283 ---- delta_t= 0.0050762 --*
| E(kin)+E(poten)= 655.884 E(kin)= 139.682 temperature= 203.448 |
| E(poten)= 516.2022441 grad= 11.7448788 ANGL= 53.0236030 |
| BOND= 0.8172083 CDIH= 38.8223669 HBDA= 1.7217460 |
| IMPR= 77.8416390 VDW= 0.0000000 eefxpot= -2780.6239683 |
| hbond= 0.3087354 noe= 51.9889893 tDB= 3072.3019246 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 187.50
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step= 0 ---- time= 0 ---- delta_t= 0.0050762 --*
| E(kin)+E(poten)= 711.385 E(kin)= 139.682 temperature= 203.448 |
| E(poten)= 571.7028490 grad= 11.8292074 ANGL= 53.1986595 |
| BOND= 0.8172083 CDIH= 38.8223669 HBDA= 1.7217460 |
| IMPR= 78.4890570 VDW= 0.0000000 eefxpot= -2803.7507406 |
| hbond= 0.3087354 noe= 52.4978873 tDB= 3149.5979293 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step= 82 ---- time= 0.40381 ---- delta_t= 0.004977 --*
| E(kin)+E(poten)= 696.853 E(kin)= 128.680 temperature= 187.423 |
| E(poten)= 568.1738718 grad= 11.6989552 ANGL= 54.2107807 |
| BOND= 0.9403746 CDIH= 35.9184984 HBDA= 0.2122968 |
| IMPR= 77.1814121 VDW= 0.0000000 eefxpot= -2827.8821468 |
| hbond= 0.1238129 noe= 71.7463144 tDB= 3155.7225287 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 175.00
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step= 0 ---- time= 0 ---- delta_t= 0.004977 --*
| E(kin)+E(poten)= 754.254 E(kin)= 128.680 temperature= 187.423 |
| E(poten)= 625.5742420 grad= 11.7846794 ANGL= 54.3897562 |
| BOND= 0.9403746 CDIH= 35.9184984 HBDA= 0.2122968 |
| IMPR= 77.8233388 VDW= 0.0000000 eefxpot= -2851.4019686 |
| hbond= 0.1238129 noe= 72.4486409 tDB= 3235.1194920 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step= 88 ---- time= 0.4 ---- delta_t= 0.0046392 --*
| E(kin)+E(poten)= 727.372 E(kin)= 122.765 temperature= 178.807 |
| E(poten)= 604.6070906 grad= 11.7031125 ANGL= 54.1120577 |
| BOND= 1.7241919 CDIH= 32.2738361 HBDA= 0.9578637 |
| IMPR= 78.8159165 VDW= 0.0000000 eefxpot= -2846.0484749 |
| hbond= 0.3261012 noe= 67.1586099 tDB= 3215.2869886 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 162.50
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step= 0 ---- time= 0 ---- delta_t= 0.0046392 --*
| E(kin)+E(poten)= 786.087 E(kin)= 122.765 temperature= 178.807 |
| E(poten)= 663.3221827 grad= 11.7896674 ANGL= 54.2907048 |
| BOND= 1.7241919 CDIH= 32.2738361 HBDA= 0.9578637 |
| IMPR= 79.4714365 VDW= 0.0000000 eefxpot= -2869.7193471 |
| hbond= 0.3261012 noe= 67.8159950 tDB= 3296.1814007 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step= 81 ---- time= 0.40479 ---- delta_t= 0.0048446 --*
| E(kin)+E(poten)= 769.639 E(kin)= 113.632 temperature= 165.506 |
| E(poten)= 656.0062363 grad= 11.5609637 ANGL= 51.4188477 |
| BOND= 1.4820984 CDIH= 31.0194279 HBDA= 0.6216008 |
| IMPR= 80.0275129 VDW= 0.0000000 eefxpot= -2861.0952806 |
| hbond= 0.1263063 noe= 59.2935725 tDB= 3293.1121505 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 150.00
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step= 0 ---- time= 0 ---- delta_t= 0.0048446 --*
| E(kin)+E(poten)= 830.110 E(kin)= 113.632 temperature= 165.506 |
| E(poten)= 716.4772838 grad= 11.6463140 ANGL= 51.5886047 |
| BOND= 1.4820984 CDIH= 31.0194279 HBDA= 0.6216008 |
| IMPR= 80.6931072 VDW= 0.0000000 eefxpot= -2884.8912064 |
| hbond= 0.1263063 noe= 59.8739981 tDB= 3375.9633468 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step= 81 ---- time= 0.40048 ---- delta_t= 0.0049962 --*
| E(kin)+E(poten)= 811.911 E(kin)= 100.362 temperature= 146.177 |
| E(poten)= 711.5497008 grad= 12.0387226 ANGL= 56.1696640 |
| BOND= 0.7318793 CDIH= 38.2260087 HBDA= 0.9363068 |
| IMPR= 73.8090403 VDW= 0.0000000 eefxpot= -2888.3578301 |
| hbond= 0.6894570 noe= 60.5044295 tDB= 3368.8407453 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 137.50
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step= 0 ---- time= 0 ---- delta_t= 0.0049962 --*
| E(kin)+E(poten)= 874.038 E(kin)= 100.362 temperature= 146.177 |
| E(poten)= 773.6769572 grad= 12.1282295 ANGL= 56.3551049 |
| BOND= 0.7318793 CDIH= 38.2260087 HBDA= 0.9363068 |
| IMPR= 74.4229111 VDW= 0.0000000 eefxpot= -2912.3803440 |
| hbond= 0.6894570 noe= 61.0966801 tDB= 3453.5989532 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step= 83 ---- time= 0.40505 ---- delta_t= 0.005254 --*
| E(kin)+E(poten)= 853.067 E(kin)= 94.484 temperature= 137.617 |
| E(poten)= 758.5831449 grad= 11.7979141 ANGL= 53.9553434 |
| BOND= 1.8787417 CDIH= 33.2152849 HBDA= 1.0145538 |
| IMPR= 77.8078740 VDW= 0.0000000 eefxpot= -2928.2030211 |
| hbond= 0.3396983 noe= 69.9951145 tDB= 3448.5795555 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 125.00
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step= 0 ---- time= 0 ---- delta_t= 0.005254 --*
| E(kin)+E(poten)= 916.987 E(kin)= 94.484 temperature= 137.617 |
| E(poten)= 822.5026955 grad= 11.8861579 ANGL= 54.1334712 |
| BOND= 1.8787417 CDIH= 33.2152849 HBDA= 1.0145538 |
| IMPR= 78.4550137 VDW= 0.0000000 eefxpot= -2952.5573248 |
| hbond= 0.3396983 noe= 70.6802967 tDB= 3535.3429601 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step= 80 ---- time= 0.40444 ---- delta_t= 0.005048 --*
| E(kin)+E(poten)= 902.747 E(kin)= 88.493 temperature= 128.891 |
| E(poten)= 814.2538761 grad= 11.8888410 ANGL= 50.9043375 |
| BOND= 1.4726496 CDIH= 38.6386243 HBDA= 0.8467690 |
| IMPR= 77.9111610 VDW= 0.0000000 eefxpot= -2935.6049430 |
| hbond= 0.3255367 noe= 54.5857857 tDB= 3525.1739553 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 112.50
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step= 0 ---- time= 0 ---- delta_t= 0.005048 --*
| E(kin)+E(poten)= 968.374 E(kin)= 88.493 temperature= 128.891 |
| E(poten)= 879.8807326 grad= 11.9785924 ANGL= 51.0723990 |
| BOND= 1.4726496 CDIH= 38.6386243 HBDA= 0.8467690 |
| IMPR= 78.5591510 VDW= 0.0000000 eefxpot= -2960.0204775 |
| hbond= 0.3255367 noe= 55.1201192 tDB= 3613.8659612 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step= 82 ---- time= 0.40194 ---- delta_t= 0.0056035 --*
| E(kin)+E(poten)= 952.047 E(kin)= 78.267 temperature= 113.997 |
| E(poten)= 873.7800574 grad= 11.8961871 ANGL= 53.2589772 |
| BOND= 0.8661843 CDIH= 32.1124582 HBDA= 0.9967906 |
| IMPR= 80.0869374 VDW= 0.0000000 eefxpot= -2968.9261572 |
| hbond= 0.3661511 noe= 58.6745347 tDB= 3616.3441811 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 100.00
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step= 0 ---- time= 0 ---- delta_t= 0.0056035 --*
| E(kin)+E(poten)= 1019.755 E(kin)= 78.267 temperature= 113.997 |
| E(poten)= 941.4875807 grad= 11.9890687 ANGL= 53.4348063 |
| BOND= 0.8661843 CDIH= 32.1124582 HBDA= 0.9967906 |
| IMPR= 80.7530286 VDW= 0.0000000 eefxpot= -2993.6190200 |
| hbond= 0.3661511 noe= 59.2488732 tDB= 3707.3283084 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step= 77 ---- time= 0.40487 ---- delta_t= 0.0059696 --*
| E(kin)+E(poten)= 993.511 E(kin)= 68.112 temperature= 99.205 |
| E(poten)= 925.3989239 grad= 11.6789082 ANGL= 53.5493631 |
| BOND= 1.9008765 CDIH= 38.5690072 HBDA= 0.5541393 |
| IMPR= 73.7188960 VDW= 0.0000000 eefxpot= -2997.1882324 |
| hbond= 0.3016684 noe= 60.8244141 tDB= 3693.1687917 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 87.50
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step= 0 ---- time= 0 ---- delta_t= 0.0059696 --*
| E(kin)+E(poten)= 1062.886 E(kin)= 68.112 temperature= 99.205 |
| E(poten)= 994.7738548 grad= 11.7639938 ANGL= 53.7261535 |
| BOND= 1.9008765 CDIH= 38.5690072 HBDA= 0.5541393 |
| IMPR= 74.3320176 VDW= 0.0000000 eefxpot= -3022.1159093 |
| hbond= 0.3016684 noe= 61.4198291 tDB= 3786.0860725 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step= 79 ---- time= 0.40126 ---- delta_t= 0.005401 --*
| E(kin)+E(poten)= 1051.702 E(kin)= 59.024 temperature= 85.968 |
| E(poten)= 992.6787305 grad= 11.6574358 ANGL= 52.9530817 |
| BOND= 1.7177569 CDIH= 36.0151547 HBDA= 1.7463473 |
| IMPR= 74.5870039 VDW= 0.0000000 eefxpot= -3022.1072145 |
| hbond= 0.6754775 noe= 57.3295618 tDB= 3789.7615612 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 75.00
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step= 0 ---- time= 0 ---- delta_t= 0.005401 --*
| E(kin)+E(poten)= 1123.272 E(kin)= 59.024 temperature= 85.968 |
| E(poten)= 1064.2481783 grad= 11.7440549 ANGL= 53.1279043 |
| BOND= 1.7177569 CDIH= 36.0151547 HBDA= 1.7463473 |
| IMPR= 75.2073518 VDW= 0.0000000 eefxpot= -3047.2423975 |
| hbond= 0.6754775 noe= 57.8907422 tDB= 3885.1098410 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step= 76 ---- time= 0.40394 ---- delta_t= 0.0058751 --*
| E(kin)+E(poten)= 1100.102 E(kin)= 51.506 temperature= 75.018 |
| E(poten)= 1048.5960720 grad= 11.7882777 ANGL= 54.9630214 |
| BOND= 0.8947383 CDIH= 34.4670476 HBDA= 0.6834021 |
| IMPR= 80.0416580 VDW= 0.0000000 eefxpot= -3054.0093088 |
| hbond= 0.3136073 noe= 62.8853385 tDB= 3868.3565676 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 62.50
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step= 0 ---- time= 0 ---- delta_t= 0.0058751 --*
| E(kin)+E(poten)= 1173.490 E(kin)= 51.506 temperature= 75.018 |
| E(poten)= 1121.9840091 grad= 11.8737988 ANGL= 55.1444785 |
| BOND= 0.8947383 CDIH= 34.4670476 HBDA= 0.6834021 |
| IMPR= 80.7073672 VDW= 0.0000000 eefxpot= -3079.4096102 |
| hbond= 0.3136073 noe= 63.5009072 tDB= 3965.6820710 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step= 76 ---- time= 0.40486 ---- delta_t= 0.0055392 --*
| E(kin)+E(poten)= 1154.590 E(kin)= 43.208 temperature= 62.933 |
| E(poten)= 1111.3817587 grad= 11.7170475 ANGL= 53.3725461 |
| BOND= 1.6573892 CDIH= 34.6280380 HBDA= 1.0891186 |
| IMPR= 77.2502903 VDW= 0.0000000 eefxpot= -3070.9660714 |
| hbond= 0.2889350 noe= 59.0680425 tDB= 3954.9934705 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 50.00
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step= 0 ---- time= 0 ---- delta_t= 0.0055392 --*
| E(kin)+E(poten)= 1229.950 E(kin)= 43.208 temperature= 62.933 |
| E(poten)= 1186.7418776 grad= 11.8042428 ANGL= 53.5487547 |
| BOND= 1.6573892 CDIH= 34.6280380 HBDA= 1.0891186 |
| IMPR= 77.8927901 VDW= 0.0000000 eefxpot= -3096.5076582 |
| hbond= 0.2889350 noe= 59.6462553 tDB= 4054.4982549 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step= 73 ---- time= 0.40462 ---- delta_t= 0.0057094 --*
| E(kin)+E(poten)= 1210.193 E(kin)= 33.867 temperature= 49.327 |
| E(poten)= 1176.3261802 grad= 11.6842649 ANGL= 53.7567292 |
| BOND= 0.9223111 CDIH= 36.7092376 HBDA= 0.8059078 |
| IMPR= 70.4842757 VDW= 0.0000000 eefxpot= -3103.1119304 |
| hbond= 0.4232175 noe= 64.1110484 tDB= 4052.2253834 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 37.50
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step= 0 ---- time= 0 ---- delta_t= 0.0057094 --*
| E(kin)+E(poten)= 1287.727 E(kin)= 33.867 temperature= 49.327 |
| E(poten)= 1253.8597061 grad= 11.7691073 ANGL= 53.9342012 |
| BOND= 0.9223111 CDIH= 36.7092376 HBDA= 0.8059078 |
| IMPR= 71.0704963 VDW= 0.0000000 eefxpot= -3128.9206359 |
| hbond= 0.4232175 noe= 64.7386009 tDB= 4154.1763697 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step= 74 ---- time= 0.40243 ---- delta_t= 0.0053044 --*
| E(kin)+E(poten)= 1271.985 E(kin)= 25.669 temperature= 37.387 |
| E(poten)= 1246.3164135 grad= 11.6407123 ANGL= 52.1074622 |
| BOND= 1.3586117 CDIH= 35.0458917 HBDA= 0.7774032 |
| IMPR= 72.8171954 VDW= 0.0000000 eefxpot= -3134.4792877 |
| hbond= 0.7090334 noe= 61.7581855 tDB= 4156.2219180 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 25.00
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step= 0 ---- time= 0 ---- delta_t= 0.0053044 --*
| E(kin)+E(poten)= 1351.866 E(kin)= 25.669 temperature= 37.387 |
| E(poten)= 1326.1971417 grad= 11.7288901 ANGL= 52.2794931 |
| BOND= 1.3586117 CDIH= 35.0458917 HBDA= 0.7774032 |
| IMPR= 73.4228236 VDW= 0.0000000 eefxpot= -3160.5490767 |
| hbond= 0.7090334 noe= 62.3627298 tDB= 4260.7902319 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step= 77 ---- time= 0.40436 ---- delta_t= 0.0056088 --*
| E(kin)+E(poten)= 1330.076 E(kin)= 17.370 temperature= 25.299 |
| E(poten)= 1312.7058168 grad= 11.6184998 ANGL= 52.5714558 |
| BOND= 1.0707817 CDIH= 39.0201080 HBDA= 1.0423253 |
| IMPR= 70.2957686 VDW= 0.0000000 eefxpot= -3160.7876363 |
| hbond= 0.4087435 noe= 63.3646624 tDB= 4245.7196079 |
*------------------------------------------------------------------------------*
ponderosax.py(297): protocol.initMinimize(dyn,printInterval=400)
ponderosax.py(298): dyn.run()
*-- POWELL ------ step= 0 --- stepsize= 0.00561 --- energy evals= 2 -*
| E(poten)= 1312.7058168 grad= 11.6184998 ANGL= 52.5714558 |
| BOND= 1.0707817 CDIH= 39.0201080 HBDA= 1.0423253 |
| IMPR= 70.2957686 VDW= 0.0000000 eefxpot= -3160.7876363 |
| hbond= 0.4087435 noe= 63.3646624 tDB= 4245.7196079 |
*------------------------------------------------------------------------------*
*-- POWELL ------ step= 400 --- stepsize= 0.00561 --- energy evals= 818 -*
| E(poten)= 1290.4398080 grad= 11.4736316 ANGL= 52.2496968 |
| BOND= 1.1642100 CDIH= 35.7161126 HBDA= 0.9638086 |
| IMPR= 71.1657403 VDW= 0.0000000 eefxpot= -3161.8801759 |
| hbond= 0.4977538 noe= 60.3554063 tDB= 4230.2072555 |
*------------------------------------------------------------------------------*
*-- POWELL ------ step= 500 --- stepsize= 0.00561 --- energy evals= 210 -*
| E(poten)= 1288.8602451 grad= 11.4882393 ANGL= 52.2101292 |
| BOND= 1.2177544 CDIH= 35.8012065 HBDA= 0.9526539 |
| IMPR= 70.9005258 VDW= 0.0000000 eefxpot= -3162.9284190 |
| hbond= 0.5042075 noe= 60.4681167 tDB= 4229.7340701 |
*------------------------------------------------------------------------------*
ponderosax.py(301): protocol.initMinimize(minc,potList=potList,dEPred=10)
ponderosax.py(302): minc.run()
*-- POWELL ------ step= 0 --- stepsize= 0.01000 --- energy evals= 2 -*
| E(poten)= 1288.8602451 grad= 11.4882393 ANGL= 52.2101292 |
| BOND= 1.2177544 CDIH= 35.8012065 HBDA= 0.9526539 |
| IMPR= 70.9005258 VDW= 0.0000000 eefxpot= -3162.9284190 |
| hbond= 0.5042075 noe= 60.4681167 tDB= 4229.7340701 |
*------------------------------------------------------------------------------*
*-- POWELL ------ step= 10 --- stepsize= 0.01000 --- energy evals= 20 -*
| E(poten)= 1159.2748831 grad= 3.3569917 ANGL= 80.3675130 |
| BOND= 16.8169336 CDIH= 21.0595611 HBDA= 0.4051494 |
| IMPR= 32.6895225 VDW= 0.0000000 eefxpot= -3248.6696291 |
| hbond= 0.2156872 noe= 40.6691325 tDB= 4215.7210128 |
*------------------------------------------------------------------------------*
*-- POWELL ------ step= 20 --- stepsize= 0.01000 --- energy evals= 20 -*
| E(poten)= 1128.7367684 grad= 2.4501497 ANGL= 87.3887058 |
| BOND= 15.5857076 CDIH= 19.6919168 HBDA= 0.4167550 |
| IMPR= 29.8344033 VDW= 0.0000000 eefxpot= -3273.7318975 |
| hbond= 0.1134884 noe= 35.6780405 tDB= 4213.7596483 |
*------------------------------------------------------------------------------*
*-- POWELL ------ step= 30 --- stepsize= 0.01000 --- energy evals= 20 -*
| E(poten)= 1113.9569659 grad= 1.4252940 ANGL= 93.7329796 |
| BOND= 18.6486924 CDIH= 18.7591735 HBDA= 0.3877805 |
| IMPR= 28.2756304 VDW= 0.0000000 eefxpot= -3289.4563900 |
| hbond= 0.0721963 noe= 33.3343090 tDB= 4210.2025941 |
*------------------------------------------------------------------------------*
*-- POWELL ------ step= 40 --- stepsize= 0.01000 --- energy evals= 20 -*
| E(poten)= 1104.1870750 grad= 1.3314095 ANGL= 98.7827836 |
| BOND= 18.2983775 CDIH= 19.1875068 HBDA= 0.3695663 |
| IMPR= 27.5598950 VDW= 0.0000000 eefxpot= -3299.8853575 |
| hbond= 0.0714343 noe= 33.2006807 tDB= 4206.6021882 |
*------------------------------------------------------------------------------*
*-- POWELL ------ step= 50 --- stepsize= 0.01000 --- energy evals= 20 -*
| E(poten)= 1097.5699371 grad= 1.1728002 ANGL= 101.7230852 |
| BOND= 17.2751891 CDIH= 19.0605018 HBDA= 0.3555606 |
| IMPR= 26.1206946 VDW= 0.0000000 eefxpot= -3304.7253232 |
| hbond= 0.1129696 noe= 33.7650884 tDB= 4203.8821710 |
*------------------------------------------------------------------------------*
*-- POWELL ------ step= 60 --- stepsize= 0.01000 --- energy evals= 20 -*
| E(poten)= 1092.9014912 grad= 1.0993873 ANGL= 103.5807249 |
| BOND= 17.7334293 CDIH= 18.9240840 HBDA= 0.3706637 |
| IMPR= 26.5074661 VDW= 0.0000000 eefxpot= -3310.4239503 |
| hbond= 0.1654751 noe= 34.8563696 tDB= 4201.1872288 |
*------------------------------------------------------------------------------*
*-- POWELL ------ step= 70 --- stepsize= 0.01000 --- energy evals= 20 -*
| E(poten)= 1089.5713147 grad= 0.7296506 ANGL= 105.0613809 |
| BOND= 17.6664516 CDIH= 18.2738101 HBDA= 0.4079233 |
| IMPR= 26.9422424 VDW= 0.0000000 eefxpot= -3313.8924221 |
| hbond= 0.1904757 noe= 36.0898584 tDB= 4198.8315944 |
*------------------------------------------------------------------------------*
*-- POWELL ------ step= 80 --- stepsize= 0.01000 --- energy evals= 20 -*
| E(poten)= 1086.8992808 grad= 0.7265236 ANGL= 106.1229917 |
| BOND= 17.6719994 CDIH= 17.5077538 HBDA= 0.3962440 |
| IMPR= 26.8190521 VDW= 0.0000000 eefxpot= -3314.9960226 |
| hbond= 0.2377130 noe= 36.9604788 tDB= 4196.1790706 |
*------------------------------------------------------------------------------*
*-- POWELL ------ step= 90 --- stepsize= 0.01000 --- energy evals= 20 -*
| E(poten)= 1084.8267696 grad= 0.7317049 ANGL= 106.6000113 |
| BOND= 17.4395674 CDIH= 17.5412756 HBDA= 0.3834976 |
| IMPR= 27.2042033 VDW= 0.0000000 eefxpot= -3315.7446746 |
| hbond= 0.3169153 noe= 37.2495599 tDB= 4193.8364137 |
*------------------------------------------------------------------------------*
*-- POWELL ------ step= 100 --- stepsize= 0.01000 --- energy evals= 20 -*
| E(poten)= 1083.3104018 grad= 0.5034416 ANGL= 109.1830660 |
| BOND= 18.2501777 CDIH= 17.3229640 HBDA= 0.3471447 |
| IMPR= 26.8870674 VDW= 0.0000000 eefxpot= -3317.9062122 |
| hbond= 0.3352583 noe= 36.8474010 tDB= 4192.0435348 |
*------------------------------------------------------------------------------*
*-- POWELL ------ step= 110 --- stepsize= 0.01000 --- energy evals= 20 -*
| E(poten)= 1082.0293693 grad= 0.5239078 ANGL= 110.8028438 |
| BOND= 18.7964015 CDIH= 17.1565976 HBDA= 0.3333134 |
| IMPR= 26.6743151 VDW= 0.0000000 eefxpot= -3319.5709980 |
| hbond= 0.3432645 noe= 36.7016131 tDB= 4190.7920183 |
*------------------------------------------------------------------------------*
*-- POWELL ------ step= 120 --- stepsize= 0.01000 --- energy evals= 20 -*
| E(poten)= 1080.8234056 grad= 0.4604560 ANGL= 111.6274568 |
| BOND= 19.2854607 CDIH= 17.0403664 HBDA= 0.3112985 |
| IMPR= 26.9575465 VDW= 0.0000000 eefxpot= -3320.9700808 |
| hbond= 0.3854275 noe= 36.9757042 tDB= 4189.2102258 |
*------------------------------------------------------------------------------*
*-- POWELL ------ step= 130 --- stepsize= 0.01000 --- energy evals= 20 -*
| E(poten)= 1079.7933416 grad= 0.5110801 ANGL= 112.4524186 |
| BOND= 19.1483355 CDIH= 17.0661425 HBDA= 0.3146460 |
| IMPR= 27.3133454 VDW= 0.0000000 eefxpot= -3321.7482921 |
| hbond= 0.4094039 noe= 36.9524781 tDB= 4187.8848636 |
*------------------------------------------------------------------------------*
*-- POWELL ------ step= 140 --- stepsize= 0.01000 --- energy evals= 20 -*
| E(poten)= 1078.8866959 grad= 0.4229816 ANGL= 113.6980294 |
| BOND= 19.0431166 CDIH= 16.9563488 HBDA= 0.3335483 |
| IMPR= 27.4905168 VDW= 0.0000000 eefxpot= -3322.5878832 |
| hbond= 0.4218521 noe= 36.9715337 tDB= 4186.5596333 |
*------------------------------------------------------------------------------*
*-- POWELL ------ step= 150 --- stepsize= 0.01000 --- energy evals= 20 -*
| E(poten)= 1078.0851974 grad= 0.4139422 ANGL= 114.6223237 |
| BOND= 18.9648307 CDIH= 16.8106879 HBDA= 0.3466213 |
| IMPR= 27.7068404 VDW= 0.0000000 eefxpot= -3323.2927710 |
| hbond= 0.4197454 noe= 37.2486846 tDB= 4185.2582344 |
*------------------------------------------------------------------------------*
*-- POWELL ------ step= 160 --- stepsize= 0.01000 --- energy evals= 20 -*
| E(poten)= 1077.4056849 grad= 0.3480205 ANGL= 114.9181124 |
| BOND= 19.0523513 CDIH= 16.6696699 HBDA= 0.3402282 |
| IMPR= 27.9119392 VDW= 0.0000000 eefxpot= -3323.6328759 |
| hbond= 0.4221312 noe= 37.5704357 tDB= 4184.1536930 |
*------------------------------------------------------------------------------*
*-- POWELL ------ step= 170 --- stepsize= 0.01000 --- energy evals= 20 -*
| E(poten)= 1076.8552063 grad= 0.3505945 ANGL= 115.3037148 |
| BOND= 19.1155528 CDIH= 16.6409524 HBDA= 0.3240275 |
| IMPR= 27.9847868 VDW= 0.0000000 eefxpot= -3323.9937100 |
| hbond= 0.4358469 noe= 37.6252711 tDB= 4183.4187639 |
*------------------------------------------------------------------------------*
*-- POWELL ------ step= 180 --- stepsize= 0.01000 --- energy evals= 20 -*
| E(poten)= 1076.2823976 grad= 0.4270901 ANGL= 115.7845942 |
| BOND= 19.3848722 CDIH= 16.6447221 HBDA= 0.3236652 |
| IMPR= 28.0277832 VDW= 0.0000000 eefxpot= -3324.7633011 |
| hbond= 0.4639210 noe= 37.5409529 tDB= 4182.8751880 |
*------------------------------------------------------------------------------*
*-- POWELL ------ step= 190 --- stepsize= 0.01000 --- energy evals= 20 -*
| E(poten)= 1075.7404477 grad= 0.4007214 ANGL= 116.3164452 |
| BOND= 19.3459277 CDIH= 16.7864966 HBDA= 0.3325521 |
| IMPR= 28.2002253 VDW= 0.0000000 eefxpot= -3325.6153746 |
| hbond= 0.4621012 noe= 37.4383899 tDB= 4182.4736841 |
*------------------------------------------------------------------------------*
*-- POWELL ------ step= 200 --- stepsize= 0.01000 --- energy evals= 20 -*
| E(poten)= 1075.1753704 grad= 0.3360727 ANGL= 116.5531119 |
| BOND= 19.4022899 CDIH= 16.8121961 HBDA= 0.3380017 |
| IMPR= 28.2558396 VDW= 0.0000000 eefxpot= -3325.8833581 |
| hbond= 0.4513596 noe= 37.2914210 tDB= 4181.9545087 |
*------------------------------------------------------------------------------*
*-- POWELL ------ step= 210 --- stepsize= 0.01000 --- energy evals= 20 -*
| E(poten)= 1074.6896708 grad= 0.3349577 ANGL= 116.8404004 |
| BOND= 19.3257766 CDIH= 16.6934208 HBDA= 0.3444420 |
| IMPR= 28.0759429 VDW= 0.0000000 eefxpot= -3325.3507920 |
| hbond= 0.4637984 noe= 36.8695447 tDB= 4181.4271371 |
*------------------------------------------------------------------------------*
*-- POWELL ------ step= 220 --- stepsize= 0.01000 --- energy evals= 20 -*
| E(poten)= 1074.2668439 grad= 0.3081053 ANGL= 116.7857517 |
| BOND= 19.3958924 CDIH= 16.5955801 HBDA= 0.3380545 |
| IMPR= 27.9768277 VDW= 0.0000000 eefxpot= -3324.6326140 |
| hbond= 0.4850980 noe= 36.6825090 tDB= 4180.6397445 |
*------------------------------------------------------------------------------*
*-- POWELL ------ step= 230 --- stepsize= 0.01000 --- energy evals= 20 -*
| E(poten)= 1073.8784455 grad= 0.3237923 ANGL= 116.8504378 |
| BOND= 19.3909863 CDIH= 16.6471657 HBDA= 0.3303666 |
| IMPR= 27.9610748 VDW= 0.0000000 eefxpot= -3324.2935974 |
| hbond= 0.5089165 noe= 36.6579394 tDB= 4179.8251558 |
*------------------------------------------------------------------------------*
*-- POWELL ------ step= 240 --- stepsize= 0.01000 --- energy evals= 20 -*
| E(poten)= 1073.4924176 grad= 0.3092546 ANGL= 116.8471979 |
| BOND= 19.5059142 CDIH= 16.7529099 HBDA= 0.3231233 |
| IMPR= 27.9563362 VDW= 0.0000000 eefxpot= -3324.4361601 |
| hbond= 0.5105793 noe= 36.7297043 tDB= 4179.3028126 |
*------------------------------------------------------------------------------*
*-- POWELL ------ step= 250 --- stepsize= 0.01000 --- energy evals= 20 -*
| E(poten)= 1073.0982293 grad= 0.2855958 ANGL= 116.8249657 |
| BOND= 19.4981118 CDIH= 16.5538002 HBDA= 0.3365636 |
| IMPR= 27.8548635 VDW= 0.0000000 eefxpot= -3324.3578583 |
| hbond= 0.4923266 noe= 36.7058166 tDB= 4179.1896397 |
*------------------------------------------------------------------------------*
*-- POWELL ------ step= 260 --- stepsize= 0.01000 --- energy evals= 20 -*
| E(poten)= 1072.7144802 grad= 0.2982160 ANGL= 116.6244147 |
| BOND= 19.3099872 CDIH= 16.4469026 HBDA= 0.3313081 |
| IMPR= 27.8119783 VDW= 0.0000000 eefxpot= -3324.2390206 |
| hbond= 0.4763580 noe= 36.7615657 tDB= 4179.1909862 |
*------------------------------------------------------------------------------*
*-- POWELL ------ step= 270 --- stepsize= 0.01000 --- energy evals= 20 -*
| E(poten)= 1072.3690728 grad= 0.2994622 ANGL= 116.5137096 |
| BOND= 19.2806716 CDIH= 16.4262686 HBDA= 0.3371625 |
| IMPR= 27.7436911 VDW= 0.0000000 eefxpot= -3324.3478201 |
| hbond= 0.4915043 noe= 36.8292824 tDB= 4179.0946028 |
*------------------------------------------------------------------------------*
*-- POWELL ------ step= 280 --- stepsize= 0.01000 --- energy evals= 20 -*
| E(poten)= 1072.0390779 grad= 0.2648350 ANGL= 116.5243382 |
| BOND= 19.0922951 CDIH= 16.5009071 HBDA= 0.3386224 |
| IMPR= 27.5282225 VDW= 0.0000000 eefxpot= -3324.2490746 |
| hbond= 0.5173213 noe= 36.7842140 tDB= 4179.0022319 |
*------------------------------------------------------------------------------*
*-- POWELL ------ step= 290 --- stepsize= 0.01000 --- energy evals= 20 -*
| E(poten)= 1071.7415252 grad= 0.2389095 ANGL= 117.9652758 |
| BOND= 19.4938596 CDIH= 16.4494645 HBDA= 0.3346005 |
| IMPR= 27.4549060 VDW= 0.0000000 eefxpot= -3325.4862347 |
| hbond= 0.5265483 noe= 36.4677726 tDB= 4178.5353326 |
*------------------------------------------------------------------------------*
*-- POWELL ------ step= 300 --- stepsize= 0.01000 --- energy evals= 20 -*
| E(poten)= 1071.4205861 grad= 0.3153929 ANGL= 118.7778110 |
| BOND= 19.5899336 CDIH= 16.3754319 HBDA= 0.3294964 |
| IMPR= 27.6213574 VDW= 0.0000000 eefxpot= -3326.1367427 |
| hbond= 0.5247067 noe= 36.4253786 tDB= 4177.9132133 |
*------------------------------------------------------------------------------*
*-- POWELL ------ step= 310 --- stepsize= 0.01000 --- energy evals= 20 -*
| E(poten)= 1071.1471666 grad= 0.2344214 ANGL= 118.9883519 |
| BOND= 19.6020959 CDIH= 16.4365132 HBDA= 0.3290154 |
| IMPR= 27.6068540 VDW= 0.0000000 eefxpot= -3326.2062196 |
| hbond= 0.5252209 noe= 36.5813369 tDB= 4177.2839980 |
*------------------------------------------------------------------------------*
*-- POWELL ------ step= 320 --- stepsize= 0.01000 --- energy evals= 20 -*
| E(poten)= 1070.9226807 grad= 0.2366127 ANGL= 119.1690242 |
| BOND= 19.6810256 CDIH= 16.4788963 HBDA= 0.3332142 |
| IMPR= 27.5125208 VDW= 0.0000000 eefxpot= -3326.2005668 |
| hbond= 0.5376804 noe= 36.6885254 tDB= 4176.7223606 |
*------------------------------------------------------------------------------*
*-- POWELL ------ step= 330 --- stepsize= 0.01000 --- energy evals= 20 -*
| E(poten)= 1070.7263354 grad= 0.2139924 ANGL= 119.6248128 |
| BOND= 19.7064767 CDIH= 16.3058105 HBDA= 0.3283129 |
| IMPR= 27.4856565 VDW= 0.0000000 eefxpot= -3326.3915206 |
| hbond= 0.5599734 noe= 36.9098356 tDB= 4176.1969776 |
*------------------------------------------------------------------------------*
*-- POWELL ------ step= 340 --- stepsize= 0.01000 --- energy evals= 20 -*
| E(poten)= 1070.5554524 grad= 0.1842171 ANGL= 119.8566375 |
| BOND= 19.8114259 CDIH= 16.1612962 HBDA= 0.3241664 |
| IMPR= 27.5948500 VDW= 0.0000000 eefxpot= -3326.4699571 |
| hbond= 0.5741636 noe= 37.0287315 tDB= 4175.6741383 |
*------------------------------------------------------------------------------*
*-- POWELL ------ step= 350 --- stepsize= 0.01000 --- energy evals= 20 -*
| E(poten)= 1070.3996415 grad= 0.1917996 ANGL= 120.3062645 |
| BOND= 19.8987783 CDIH= 16.1565867 HBDA= 0.3255778 |
| IMPR= 27.6253420 VDW= 0.0000000 eefxpot= -3326.7178226 |
| hbond= 0.5761233 noe= 37.1329980 tDB= 4175.0957936 |
*------------------------------------------------------------------------------*
*-- POWELL ------ step= 360 --- stepsize= 0.01000 --- energy evals= 20 -*
| E(poten)= 1070.1908972 grad= 0.2393625 ANGL= 120.8775002 |
| BOND= 19.9359851 CDIH= 16.1068236 HBDA= 0.3233476 |
| IMPR= 27.6398464 VDW= 0.0000000 eefxpot= -3327.2529893 |
| hbond= 0.5665827 noe= 37.1462397 tDB= 4174.8475613 |
*------------------------------------------------------------------------------*
*-- POWELL ------ step= 370 --- stepsize= 0.01000 --- energy evals= 20 -*
| E(poten)= 1069.9315237 grad= 0.2370876 ANGL= 121.1924793 |
| BOND= 19.7887796 CDIH= 16.0469150 HBDA= 0.3245043 |
| IMPR= 27.8794932 VDW= 0.0000000 eefxpot= -3327.7129847 |
| hbond= 0.5510743 noe= 37.0228249 tDB= 4174.8384378 |
*------------------------------------------------------------------------------*
*-- POWELL ------ step= 380 --- stepsize= 0.01000 --- energy evals= 20 -*
| E(poten)= 1069.6917202 grad= 0.2268121 ANGL= 121.1342631 |
| BOND= 19.7430099 CDIH= 15.8779879 HBDA= 0.3267482 |
| IMPR= 27.8825451 VDW= 0.0000000 eefxpot= -3327.7833962 |
| hbond= 0.5505248 noe= 36.8887481 tDB= 4175.0712892 |
*------------------------------------------------------------------------------*
*-- POWELL ------ step= 390 --- stepsize= 0.01000 --- energy evals= 20 -*
| E(poten)= 1069.4584908 grad= 0.2280131 ANGL= 120.9208325 |
| BOND= 19.8284030 CDIH= 15.5613736 HBDA= 0.3385218 |
| IMPR= 27.8294774 VDW= 0.0000000 eefxpot= -3327.6094896 |
| hbond= 0.5523991 noe= 36.7702652 tDB= 4175.2667079 |
*------------------------------------------------------------------------------*
*-- POWELL ------ step= 400 --- stepsize= 0.01000 --- energy evals= 20 -*
| E(poten)= 1069.2205855 grad= 0.2334517 ANGL= 120.4722488 |
| BOND= 19.7963956 CDIH= 15.4695345 HBDA= 0.3290586 |
| IMPR= 27.8125865 VDW= 0.0000000 eefxpot= -3327.2309466 |
| hbond= 0.5279565 noe= 36.7655812 tDB= 4175.2781704 |
*------------------------------------------------------------------------------*
*-- POWELL ------ step= 410 --- stepsize= 0.01000 --- energy evals= 20 -*
| E(poten)= 1069.0085062 grad= 0.2152987 ANGL= 119.8118937 |
| BOND= 19.6715741 CDIH= 15.4620845 HBDA= 0.3282651 |
| IMPR= 27.7687813 VDW= 0.0000000 eefxpot= -3326.5329107 |
| hbond= 0.5022777 noe= 36.6853330 tDB= 4175.3112075 |
*------------------------------------------------------------------------------*
*-- POWELL ------ step= 420 --- stepsize= 0.01000 --- energy evals= 20 -*
| E(poten)= 1068.8253971 grad= 0.1950699 ANGL= 119.4828269 |
| BOND= 19.6538102 CDIH= 15.3836969 HBDA= 0.3287900 |
| IMPR= 27.7497476 VDW= 0.0000000 eefxpot= -3326.0703628 |
| hbond= 0.4877690 noe= 36.5457964 tDB= 4175.2633228 |
*------------------------------------------------------------------------------*
*-- POWELL ------ step= 430 --- stepsize= 0.01000 --- energy evals= 20 -*
| E(poten)= 1068.6840933 grad= 0.1836180 ANGL= 119.5399649 |
| BOND= 19.6223744 CDIH= 15.2730740 HBDA= 0.3241576 |
| IMPR= 27.7516923 VDW= 0.0000000 eefxpot= -3325.8630599 |
| hbond= 0.4879233 noe= 36.4440831 tDB= 4175.1038836 |
*------------------------------------------------------------------------------*
*-- POWELL ------ step= 440 --- stepsize= 0.01000 --- energy evals= 20 -*
| E(poten)= 1068.5583381 grad= 0.1738697 ANGL= 119.3908137 |
| BOND= 19.5849968 CDIH= 15.2173222 HBDA= 0.3262790 |
| IMPR= 27.6448333 VDW= 0.0000000 eefxpot= -3325.5413051 |
| hbond= 0.4994634 noe= 36.4580731 tDB= 4174.9778617 |
*------------------------------------------------------------------------------*
*-- POWELL ------ step= 450 --- stepsize= 0.01000 --- energy evals= 20 -*
| E(poten)= 1068.4388443 grad= 0.1614084 ANGL= 119.5558758 |
| BOND= 19.5755539 CDIH= 15.1883910 HBDA= 0.3281894 |
| IMPR= 27.6336512 VDW= 0.0000000 eefxpot= -3325.6486786 |
| hbond= 0.5114587 noe= 36.4288084 tDB= 4174.8655945 |
*------------------------------------------------------------------------------*
*-- POWELL ------ step= 460 --- stepsize= 0.01000 --- energy evals= 20 -*
| E(poten)= 1068.3333116 grad= 0.1808564 ANGL= 119.9012520 |
| BOND= 19.6609003 CDIH= 15.0978710 HBDA= 0.3276938 |
| IMPR= 27.6417593 VDW= 0.0000000 eefxpot= -3325.9097309 |
| hbond= 0.5060162 noe= 36.4195080 tDB= 4174.6880418 |
*------------------------------------------------------------------------------*
*-- POWELL ------ step= 470 --- stepsize= 0.01000 --- energy evals= 20 -*
| E(poten)= 1068.2024332 grad= 0.1733154 ANGL= 120.4999682 |
| BOND= 19.7283077 CDIH= 14.9918904 HBDA= 0.3162494 |
| IMPR= 27.6066034 VDW= 0.0000000 eefxpot= -3326.3933581 |
| hbond= 0.4957272 noe= 36.5066865 tDB= 4174.4503583 |
*------------------------------------------------------------------------------*
*-- POWELL ------ step= 480 --- stepsize= 0.01000 --- energy evals= 20 -*
| E(poten)= 1068.0852831 grad= 0.1739303 ANGL= 120.5952204 |
| BOND= 19.7852140 CDIH= 15.0337772 HBDA= 0.3137533 |
| IMPR= 27.6185499 VDW= 0.0000000 eefxpot= -3326.5683217 |
| hbond= 0.4955526 noe= 36.5226309 tDB= 4174.2889066 |
*------------------------------------------------------------------------------*
*-- POWELL ------ step= 490 --- stepsize= 0.01000 --- energy evals= 20 -*
| E(poten)= 1067.9822211 grad= 0.1678648 ANGL= 120.7111549 |
| BOND= 19.7634065 CDIH= 15.0398816 HBDA= 0.3178942 |
| IMPR= 27.5219796 VDW= 0.0000000 eefxpot= -3326.5814944 |
| hbond= 0.4909321 noe= 36.4472567 tDB= 4174.2712099 |
*------------------------------------------------------------------------------*
*-- POWELL ------ step= 500 --- stepsize= 0.01000 --- energy evals= 20 -*
| E(poten)= 1067.8874126 grad= 0.1504857 ANGL= 120.5993348 |
| BOND= 19.6927393 CDIH= 14.9468157 HBDA= 0.3215768 |
| IMPR= 27.4238241 VDW= 0.0000000 eefxpot= -3326.3621106 |
| hbond= 0.4928438 noe= 36.3873323 tDB= 4174.3850564 |
*------------------------------------------------------------------------------*
ponderosax.py(304): pass
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*-- POWELL ------ step= 0 --- stepsize= 0.01000 --- energy evals= 2 -*
| E(poten)=815322.6783277 grad= 2763.1184807 ANGL=358839.4158469 |
| BOND=456483.2624808 |
*------------------------------------------------------------------------------*
*-- POWELL ------ step= 10 --- stepsize= 0.01000 --- energy evals= 30 -*
| E(poten)= 65581.1293605 grad= 133.1130378 ANGL= 46328.5297969 |
| BOND= 19252.5995636 |
*------------------------------------------------------------------------------*
*-- POWELL ------ step= 20 --- stepsize= 0.01000 --- energy evals= 20 -*
| E(poten)= 19010.9813387 grad= 43.5349309 ANGL= 16043.1502933 |
| BOND= 2967.8310453 |
*------------------------------------------------------------------------------*
*-- POWELL ------ step= 30 --- stepsize= 0.01000 --- energy evals= 20 -*
| E(poten)= 8600.1805102 grad= 29.7150579 ANGL= 7565.8740558 |
| BOND= 1034.3064545 |
*------------------------------------------------------------------------------*
*-- POWELL ------ step= 40 --- stepsize= 0.01000 --- energy evals= 20 -*
| E(poten)= 4953.2367701 grad= 16.8444841 ANGL= 4641.2963587 |
| BOND= 311.9404115 |
*------------------------------------------------------------------------------*
*-- POWELL ------ step= 50 --- stepsize= 0.01000 --- energy evals= 20 -*
| E(poten)= 3533.1905868 grad= 8.9568418 ANGL= 3433.2083109 |
| BOND= 99.9822759 |
*------------------------------------------------------------------------------*
*-- POWELL ------ step= 60 --- stepsize= 0.01000 --- energy evals= 20 -*
| E(poten)= 3091.3123025 grad= 6.4989985 ANGL= 3046.0133293 |
| BOND= 45.2989732 |
*------------------------------------------------------------------------------*
*-- POWELL ------ step= 70 --- stepsize= 0.01000 --- energy evals= 20 -*
| E(poten)= 2865.9717081 grad= 3.6528572 ANGL= 2851.9882349 |
| BOND= 13.9834731 |
*------------------------------------------------------------------------------*
*-- POWELL ------ step= 80 --- stepsize= 0.01000 --- energy evals= 20 -*
| E(poten)= 2771.4763835 grad= 2.8233275 ANGL= 2762.4976190 |
| BOND= 8.9787645 |
*------------------------------------------------------------------------------*
*-- POWELL ------ step= 90 --- stepsize= 0.01000 --- energy evals= 20 -*
| E(poten)= 2716.9012140 grad= 2.0139079 ANGL= 2712.1999106 |
| BOND= 4.7013034 |
*------------------------------------------------------------------------------*
*-- POWELL ------ step= 100 --- stepsize= 0.01000 --- energy evals= 20 -*
| E(poten)= 2697.8078800 grad= 1.1556458 ANGL= 2695.4415041 |
| BOND= 2.3663759 |
*------------------------------------------------------------------------------*
*-- POWELL ------ step= 110 --- stepsize= 0.01000 --- energy evals= 20 -*
| E(poten)= 2690.0278076 grad= 0.7518010 ANGL= 2688.5529451 |
| BOND= 1.4748625 |
*------------------------------------------------------------------------------*
*-- POWELL ------ step= 120 --- stepsize= 0.01000 --- energy evals= 20 -*
| E(poten)= 2686.0947470 grad= 0.6729049 ANGL= 2684.8542968 |
| BOND= 1.2404503 |
*------------------------------------------------------------------------------*
*-- POWELL ------ step= 130 --- stepsize= 0.01000 --- energy evals= 20 -*
| E(poten)= 2683.3777205 grad= 0.4813932 ANGL= 2682.3798250 |
| BOND= 0.9978955 |
*------------------------------------------------------------------------------*
*-- POWELL ------ step= 140 --- stepsize= 0.01000 --- energy evals= 20 -*
| E(poten)= 2681.2362561 grad= 0.5781158 ANGL= 2680.2706438 |
| BOND= 0.9656123 |
*------------------------------------------------------------------------------*
*-- POWELL ------ step= 150 --- stepsize= 0.01000 --- energy evals= 20 -*
| E(poten)= 2678.9037362 grad= 0.4728981 ANGL= 2677.9744667 |
| BOND= 0.9292695 |
*------------------------------------------------------------------------------*
*-- POWELL ------ step= 160 --- stepsize= 0.01000 --- energy evals= 20 -*
| E(poten)= 2677.2222844 grad= 0.3926095 ANGL= 2676.4164585 |
| BOND= 0.8058259 |
*------------------------------------------------------------------------------*
*-- POWELL ------ step= 170 --- stepsize= 0.01000 --- energy evals= 20 -*
| E(poten)= 2676.1460973 grad= 0.3241370 ANGL= 2675.4522962 |
| BOND= 0.6938011 |
*------------------------------------------------------------------------------*
*-- POWELL ------ step= 180 --- stepsize= 0.01000 --- energy evals= 20 -*
| E(poten)= 2675.4646173 grad= 0.2749557 ANGL= 2674.8054215 |
| BOND= 0.6591958 |
*------------------------------------------------------------------------------*
*-- POWELL ------ step= 190 --- stepsize= 0.01000 --- energy evals= 20 -*
| E(poten)= 2674.9216504 grad= 0.2710617 ANGL= 2674.3024938 |
| BOND= 0.6191566 |
*------------------------------------------------------------------------------*
*-- POWELL ------ step= 200 --- stepsize= 0.01000 --- energy evals= 20 -*
| E(poten)= 2674.2730514 grad= 0.2699155 ANGL= 2673.7507354 |
| BOND= 0.5223159 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 0.00
*-- POWELL ------ step= 0 --- stepsize= 0.01000 --- energy evals= 2 -*
| E(poten)=77260993.7176203 grad=8255299.8158130 ANGL= 2673.7507354 |
| BOND= 0.5223159 CDIH= 0.2228883 HBDA= 0.0055885 |
| IMPR=105025.5058676 VDW= 0.0000000 eefxpot=77153288.6069189 |
| hbond= 0.0026856 noe= 0.1256151 tDB= 4.9750050 |
*------------------------------------------------------------------------------*
*-- POWELL ------ step= 10 --- stepsize= 0.01000 --- energy evals= 29 -*
| E(poten)=115838.4113711 grad= 341.4771267 ANGL= 17924.4933425 |
| BOND= 14364.7208891 CDIH= 0.2117113 HBDA= 0.0056561 |
| IMPR= 76053.0204369 VDW= 0.0000000 eefxpot= 7490.8640828 |
| hbond= 0.0026891 noe= 0.1252551 tDB= 4.9673082 |
*------------------------------------------------------------------------------*
*-- POWELL ------ step= 20 --- stepsize= 0.01000 --- energy evals= 22 -*
| E(poten)= 72756.5145265 grad= 101.3518508 ANGL= 15213.0817717 |
| BOND= 4982.1916895 CDIH= 0.2366735 HBDA= 0.0057006 |
| IMPR= 49316.7280454 VDW= 0.0000000 eefxpot= 3239.1674270 |
| hbond= 0.0027050 noe= 0.1237866 tDB= 4.9767272 |
*------------------------------------------------------------------------------*
*-- POWELL ------ step= 30 --- stepsize= 0.01000 --- energy evals= 20 -*
| E(poten)= 49566.6400928 grad= 96.4370376 ANGL= 17781.5780600 |
| BOND= 3966.9024598 CDIH= 0.2982535 HBDA= 0.0056188 |
| IMPR= 26309.8871508 VDW= 0.0000000 eefxpot= 1502.8820361 |
| hbond= 0.0028842 noe= 0.1265653 tDB= 4.9570642 |
*------------------------------------------------------------------------------*
*-- POWELL ------ step= 40 --- stepsize= 0.01000 --- energy evals= 20 -*
| E(poten)= 32282.7343050 grad= 192.8049803 ANGL= 14599.7217707 |
| BOND= 4063.7491782 CDIH= 0.4168433 HBDA= 0.0056892 |
| IMPR= 12981.3678569 VDW= 0.0000000 eefxpot= 632.4033728 |
| hbond= 0.0032437 noe= 0.1247493 tDB= 4.9416009 |
*------------------------------------------------------------------------------*
*-- POWELL ------ step= 50 --- stepsize= 0.01000 --- energy evals= 20 -*
| E(poten)= 24966.3864285 grad= 70.7000682 ANGL= 11377.6848239 |
| BOND= 2135.0223359 CDIH= 0.6282286 HBDA= 0.0057014 |
| IMPR= 10830.5267601 VDW= 0.0000000 eefxpot= 617.4490640 |
| hbond= 0.0032732 noe= 0.1265423 tDB= 4.9396992 |
*------------------------------------------------------------------------------*
Powell::step: irregular exit: Line search abandoned: gradient may be incorrect
*-- POWELL ------ step= 58 --- stepsize= 0.01000 --- energy evals= 55 -*
| E(poten)= 21715.5645603 grad= 40.1962606 ANGL= 10260.8936833 |
| BOND= 1729.6242451 CDIH= 0.5991575 HBDA= 0.0057474 |
| IMPR= 9201.5011379 VDW= 0.0000000 eefxpot= 517.8666528 |
| hbond= 0.0033216 noe= 0.1269081 tDB= 4.9437067 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 0.00
*-- POWELL ------ step= 0 --- stepsize= 0.01000 --- energy evals= 2 -*
| E(poten)= 21793.1299167 grad= 40.3818891 ANGL= 10260.8936833 |
| BOND= 1729.6242451 CDIH= 0.6879248 HBDA= 0.0065988 |
| IMPR= 9201.5011379 VDW= 0.0000000 eefxpot= 594.5906689 |
| hbond= 0.0038137 noe= 0.1457100 tDB= 5.6761342 |
*------------------------------------------------------------------------------*
Powell::step: irregular exit: Line search abandoned: gradient may be incorrect
*-- POWELL ------ step= 1 --- stepsize= 0.01000 --- energy evals= 16 -*
| E(poten)= 21793.1297669 grad= 417.8471962 ANGL= 10260.8936226 |
| BOND= 1729.6242088 CDIH= 0.6879248 HBDA= 0.0065988 |
| IMPR= 9201.5010922 VDW= 0.0000000 eefxpot= 594.5906617 |
| hbond= 0.0038137 noe= 0.1457100 tDB= 5.6761342 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 0.00
*-- POWELL ------ step= 0 --- stepsize= 0.01000 --- energy evals= 2 -*
| E(poten)= 21882.1864250 grad= 40.7533865 ANGL= 10260.8936226 |
| BOND= 1729.6242088 CDIH= 0.7898433 HBDA= 0.0075765 |
| IMPR= 9201.5010922 VDW= 0.0000000 eefxpot= 682.6813318 |
| hbond= 0.0043787 noe= 0.1672975 tDB= 6.5170735 |
*------------------------------------------------------------------------------*
Powell::step: irregular exit: Line search abandoned: gradient may be incorrect
*-- POWELL ------ step= 1 --- stepsize= 0.01000 --- energy evals= 16 -*
| E(poten)= 21882.1864241 grad= 40.7533864 ANGL= 10260.8936223 |
| BOND= 1729.6242086 CDIH= 0.7898433 HBDA= 0.0075765 |
| IMPR= 9201.5010919 VDW= 0.0000000 eefxpot= 682.6813318 |
| hbond= 0.0043787 noe= 0.1672975 tDB= 6.5170735 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 0.00
*-- POWELL ------ step= 0 --- stepsize= 0.01000 --- energy evals= 2 -*
| E(poten)= 21984.4369549 grad= 41.3828710 ANGL= 10260.8936223 |
| BOND= 1729.6242086 CDIH= 0.9068615 HBDA= 0.0086990 |
| IMPR= 9201.5010919 VDW= 0.0000000 eefxpot= 783.8227593 |
| hbond= 0.0050274 noe= 0.1920832 tDB= 7.4826017 |
*------------------------------------------------------------------------------*
Powell::step: irregular exit: Line search abandoned: gradient may be incorrect
*-- POWELL ------ step= 1 --- stepsize= 0.01000 --- energy evals= 10 -*
| E(poten)= 21984.4369548 grad= 41.3828710 ANGL= 10260.8936222 |
| BOND= 1729.6242086 CDIH= 0.9068615 HBDA= 0.0086990 |
| IMPR= 9201.5010919 VDW= 0.0000000 eefxpot= 783.8227593 |
| hbond= 0.0050274 noe= 0.1920832 tDB= 7.4826017 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 0.00
*-- POWELL ------ step= 0 --- stepsize= 0.01000 --- energy evals= 2 -*
| E(poten)= 22101.8367949 grad= 42.3608621 ANGL= 10260.8936222 |
| BOND= 1729.6242086 CDIH= 1.0412165 HBDA= 0.0099878 |
| IMPR= 9201.5010919 VDW= 0.0000000 eefxpot= 899.9491761 |
| hbond= 0.0057723 noe= 0.2205410 tDB= 8.5911785 |
*------------------------------------------------------------------------------*
Powell::step: irregular exit: Line search abandoned: gradient may be incorrect
*-- POWELL ------ step= 1 --- stepsize= 0.01000 --- energy evals= 3 -*
| E(poten)= 22101.8367949 grad= 418.0606120 ANGL= 10260.8936222 |
| BOND= 1729.6242086 CDIH= 1.0412165 HBDA= 0.0099878 |
| IMPR= 9201.5010919 VDW= 0.0000000 eefxpot= 899.9491761 |
| hbond= 0.0057723 noe= 0.2205410 tDB= 8.5911785 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 0.00
*-- POWELL ------ step= 0 --- stepsize= 0.01000 --- energy evals= 2 -*
| E(poten)= 22236.6293426 grad= 43.7970998 ANGL= 10260.8936222 |
| BOND= 1729.6242086 CDIH= 1.1954765 HBDA= 0.0114675 |
| IMPR= 9201.5010919 VDW= 0.0000000 eefxpot= 1033.2796407 |
| hbond= 0.0066275 noe= 0.2532150 tDB= 9.8639926 |
*------------------------------------------------------------------------------*
Powell::step: irregular exit: Line search abandoned: gradient may be incorrect
*-- POWELL ------ step= 1 --- stepsize= 0.01000 --- energy evals= 3 -*
| E(poten)= 22236.6293426 grad= 418.2162301 ANGL= 10260.8936222 |
| BOND= 1729.6242086 CDIH= 1.1954765 HBDA= 0.0114675 |
| IMPR= 9201.5010919 VDW= 0.0000000 eefxpot= 1033.2796407 |
| hbond= 0.0066275 noe= 0.2532150 tDB= 9.8639926 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 0.00
*-- POWELL ------ step= 0 --- stepsize= 0.01000 --- energy evals= 2 -*
| E(poten)= 22391.3925244 grad= 45.8195084 ANGL= 10260.8936222 |
| BOND= 1729.6242086 CDIH= 1.3725905 HBDA= 0.0131664 |
| IMPR= 9201.5010919 VDW= 0.0000000 eefxpot= 1186.3641286 |
| hbond= 0.0076093 noe= 0.2907297 tDB= 11.3253771 |
*------------------------------------------------------------------------------*
Powell::step: irregular exit: Line search abandoned: gradient may be incorrect
*-- POWELL ------ step= 1 --- stepsize= 0.01000 --- energy evals= 3 -*
| E(poten)= 22391.3925244 grad= 418.4416337 ANGL= 10260.8936222 |
| BOND= 1729.6242086 CDIH= 1.3725905 HBDA= 0.0131664 |
| IMPR= 9201.5010919 VDW= 0.0000000 eefxpot= 1186.3641286 |
| hbond= 0.0076093 noe= 0.2907297 tDB= 11.3253771 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 0.00
*-- POWELL ------ step= 0 --- stepsize= 0.01000 --- energy evals= 2 -*
| E(poten)= 22569.0838658 grad= 48.5710649 ANGL= 10260.8936222 |
| BOND= 1729.6242086 CDIH= 1.5759449 HBDA= 0.0151171 |
| IMPR= 9201.5010919 VDW= 0.0000000 eefxpot= 1362.1280684 |
| hbond= 0.0087367 noe= 0.3338024 tDB= 13.0032736 |
*------------------------------------------------------------------------------*
Powell::step: irregular exit: Line search abandoned: gradient may be incorrect
*-- POWELL ------ step= 1 --- stepsize= 0.01000 --- energy evals= 3 -*
| E(poten)= 22569.0838658 grad= 418.7619301 ANGL= 10260.8936222 |
| BOND= 1729.6242086 CDIH= 1.5759449 HBDA= 0.0151171 |
| IMPR= 9201.5010919 VDW= 0.0000000 eefxpot= 1362.1280684 |
| hbond= 0.0087367 noe= 0.3338024 tDB= 13.0032736 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 0.00
*-- POWELL ------ step= 0 --- stepsize= 0.01000 --- energy evals= 2 -*
| E(poten)= 22773.1011628 grad= 52.2054442 ANGL= 10260.8936222 |
| BOND= 1729.6242086 CDIH= 1.8094267 HBDA= 0.0173567 |
| IMPR= 9201.5010919 VDW= 0.0000000 eefxpot= 1563.9324147 |
| hbond= 0.0100311 noe= 0.3832564 tDB= 14.9297545 |
*------------------------------------------------------------------------------*
Powell::step: irregular exit: Line search abandoned: gradient may be incorrect
*-- POWELL ------ step= 1 --- stepsize= 0.01000 --- energy evals= 3 -*
| E(poten)= 22773.1011628 grad= 419.2105626 ANGL= 10260.8936222 |
| BOND= 1729.6242086 CDIH= 1.8094267 HBDA= 0.0173567 |
| IMPR= 9201.5010919 VDW= 0.0000000 eefxpot= 1563.9324147 |
| hbond= 0.0100311 noe= 0.3832564 tDB= 14.9297545 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 0.00
*-- POWELL ------ step= 0 --- stepsize= 0.01000 --- energy evals= 2 -*
| E(poten)= 23007.3443145 grad= 56.8827887 ANGL= 10260.8936222 |
| BOND= 1729.6242086 CDIH= 2.0774999 HBDA= 0.0199282 |
| IMPR= 9201.5010919 VDW= 0.0000000 eefxpot= 1795.6347560 |
| hbond= 0.0115172 noe= 0.4400374 tDB= 17.1416530 |
*------------------------------------------------------------------------------*
Powell::step: irregular exit: Line search abandoned: gradient may be incorrect
*-- POWELL ------ step= 1 --- stepsize= 0.01000 --- energy evals= 3 -*
| E(poten)= 23007.3443145 grad= 419.8319366 ANGL= 10260.8936222 |
| BOND= 1729.6242086 CDIH= 2.0774999 HBDA= 0.0199282 |
| IMPR= 9201.5010919 VDW= 0.0000000 eefxpot= 1795.6347560 |
| hbond= 0.0115172 noe= 0.4400374 tDB= 17.1416530 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 0.00
*-- POWELL ------ step= 0 --- stepsize= 0.01000 --- energy evals= 2 -*
| E(poten)= 23276.2912022 grad= 62.7675337 ANGL= 10260.8936222 |
| BOND= 1729.6242086 CDIH= 2.3852890 HBDA= 0.0228806 |
| IMPR= 9201.5010919 VDW= 0.0000000 eefxpot= 2061.6644059 |
| hbond= 0.0132235 noe= 0.5052306 tDB= 19.6812499 |
*------------------------------------------------------------------------------*
Powell::step: irregular exit: Line search abandoned: gradient may be incorrect
*-- POWELL ------ step= 1 --- stepsize= 0.01000 --- energy evals= 3 -*
| E(poten)= 23276.2912022 grad= 420.6848338 ANGL= 10260.8936222 |
| BOND= 1729.6242086 CDIH= 2.3852890 HBDA= 0.0228806 |
| IMPR= 9201.5010919 VDW= 0.0000000 eefxpot= 2061.6644059 |
| hbond= 0.0132235 noe= 0.5052306 tDB= 19.6812499 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 0.00
*-- POWELL ------ step= 0 --- stepsize= 0.01000 --- energy evals= 2 -*
| E(poten)= 23585.0835691 grad= 70.0293352 ANGL= 10260.8936222 |
| BOND= 1729.6242086 CDIH= 2.7386784 HBDA= 0.0262705 |
| IMPR= 9201.5010919 VDW= 0.0000000 eefxpot= 2367.1073327 |
| hbond= 0.0151826 noe= 0.5800822 tDB= 22.5971001 |
*------------------------------------------------------------------------------*
Powell::step: irregular exit: Line search abandoned: gradient may be incorrect
*-- POWELL ------ step= 1 --- stepsize= 0.01000 --- energy evals= 3 -*
| E(poten)= 23585.0835691 grad= 421.8468058 ANGL= 10260.8936222 |
| BOND= 1729.6242086 CDIH= 2.7386784 HBDA= 0.0262705 |
| IMPR= 9201.5010919 VDW= 0.0000000 eefxpot= 2367.1073327 |
| hbond= 0.0151826 noe= 0.5800822 tDB= 22.5971001 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 0.00
*-- POWELL ------ step= 0 --- stepsize= 0.01000 --- energy evals= 2 -*
| E(poten)= 23939.6249083 grad= 78.8470799 ANGL= 10260.8936222 |
| BOND= 1729.6242086 CDIH= 3.1444236 HBDA= 0.0301625 |
| IMPR= 9201.5010919 VDW= 0.0000000 eefxpot= 2717.8030006 |
| hbond= 0.0174320 noe= 0.6660232 tDB= 25.9449437 |
*------------------------------------------------------------------------------*
Powell::step: irregular exit: Line search abandoned: gradient may be incorrect
*-- POWELL ------ step= 1 --- stepsize= 0.01000 --- energy evals= 3 -*
| E(poten)= 23939.6249083 grad= 423.4197757 ANGL= 10260.8936222 |
| BOND= 1729.6242086 CDIH= 3.1444236 HBDA= 0.0301625 |
| IMPR= 9201.5010919 VDW= 0.0000000 eefxpot= 2717.8030006 |
| hbond= 0.0174320 noe= 0.6660232 tDB= 25.9449437 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 0.00
*-- POWELL ------ step= 0 --- stepsize= 0.01000 --- energy evals= 2 -*
| E(poten)= 24346.6925142 grad= 89.4150750 ANGL= 10260.8936222 |
| BOND= 1729.6242086 CDIH= 3.6102806 HBDA= 0.0346312 |
| IMPR= 9201.5010919 VDW= 0.0000000 eefxpot= 3120.4551934 |
| hbond= 0.0200146 noe= 0.7646972 tDB= 29.7887745 |
*------------------------------------------------------------------------------*
Powell::step: irregular exit: Line search abandoned: gradient may be incorrect
*-- POWELL ------ step= 1 --- stepsize= 0.01000 --- energy evals= 3 -*
| E(poten)= 24346.6925142 grad= 425.5370928 ANGL= 10260.8936222 |
| BOND= 1729.6242086 CDIH= 3.6102806 HBDA= 0.0346312 |
| IMPR= 9201.5010919 VDW= 0.0000000 eefxpot= 3120.4551934 |
| hbond= 0.0200146 noe= 0.7646972 tDB= 29.7887745 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 0.00
*-- POWELL ------ step= 0 --- stepsize= 0.01000 --- energy evals= 2 -*
| E(poten)= 24814.0689062 grad= 101.9503782 ANGL= 10260.8936222 |
| BOND= 1729.6242086 CDIH= 4.1451575 HBDA= 0.0397620 |
| IMPR= 9201.5010919 VDW= 0.0000000 eefxpot= 3582.7619988 |
| hbond= 0.0229798 noe= 0.8779898 tDB= 34.2020957 |
*------------------------------------------------------------------------------*
Powell::step: irregular exit: Line search abandoned: gradient may be incorrect
*-- POWELL ------ step= 1 --- stepsize= 0.01000 --- energy evals= 3 -*
| E(poten)= 24814.0689062 grad= 428.3722921 ANGL= 10260.8936222 |
| BOND= 1729.6242086 CDIH= 4.1451575 HBDA= 0.0397620 |
| IMPR= 9201.5010919 VDW= 0.0000000 eefxpot= 3582.7619988 |
| hbond= 0.0229798 noe= 0.8779898 tDB= 34.2020957 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 0.00
*-- POWELL ------ step= 0 --- stepsize= 0.01000 --- energy evals= 2 -*
| E(poten)= 25350.6883610 grad= 116.7002784 ANGL= 10260.8936222 |
| BOND= 1729.6242086 CDIH= 4.7592760 HBDA= 0.0456528 |
| IMPR= 9201.5010919 VDW= 0.0000000 eefxpot= 4113.5608112 |
| hbond= 0.0263844 noe= 1.0080672 tDB= 39.2692467 |
*------------------------------------------------------------------------------*
Powell::step: irregular exit: Line search abandoned: gradient may be incorrect
*-- POWELL ------ step= 1 --- stepsize= 0.01000 --- energy evals= 10 -*
| E(poten)= 25350.6883609 grad= 116.7002784 ANGL= 10260.8936222 |
| BOND= 1729.6242086 CDIH= 4.7592760 HBDA= 0.0456528 |
| IMPR= 9201.5010919 VDW= 0.0000000 eefxpot= 4113.5608111 |
| hbond= 0.0263844 noe= 1.0080672 tDB= 39.2692467 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 0.00
*-- POWELL ------ step= 0 --- stepsize= 0.01000 --- energy evals= 2 -*
| E(poten)= 25966.8103254 grad= 133.9498137 ANGL= 10260.8936222 |
| BOND= 1729.6242086 CDIH= 5.4643825 HBDA= 0.0524165 |
| IMPR= 9201.5010919 VDW= 0.0000000 eefxpot= 4722.9997451 |
| hbond= 0.0302933 noe= 1.1574161 tDB= 45.0871491 |
*------------------------------------------------------------------------------*
Powell::step: irregular exit: Line search abandoned: gradient may be incorrect
*-- POWELL ------ step= 1 --- stepsize= 0.01000 --- energy evals= 3 -*
| E(poten)= 25966.8103254 grad= 437.1569473 ANGL= 10260.8936222 |
| BOND= 1729.6242086 CDIH= 5.4643825 HBDA= 0.0524165 |
| IMPR= 9201.5010919 VDW= 0.0000000 eefxpot= 4722.9997451 |
| hbond= 0.0302933 noe= 1.1574161 tDB= 45.0871491 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 0.00
*-- POWELL ------ step= 0 --- stepsize= 0.01000 --- energy evals= 2 -*
| E(poten)= 26674.2155251 grad= 154.0291846 ANGL= 10260.8936222 |
| BOND= 1729.6242086 CDIH= 6.2739492 HBDA= 0.0601822 |
| IMPR= 9201.5010919 VDW= 0.0000000 eefxpot= 5422.7318362 |
| hbond= 0.0347814 noe= 1.3288914 tDB= 51.7669620 |
*------------------------------------------------------------------------------*
Powell::step: irregular exit: Line search abandoned: gradient may be incorrect
*-- POWELL ------ step= 1 --- stepsize= 0.01000 --- energy evals= 3 -*
| E(poten)= 26674.2155251 grad= 443.7591728 ANGL= 10260.8936222 |
| BOND= 1729.6242086 CDIH= 6.2739492 HBDA= 0.0601822 |
| IMPR= 9201.5010919 VDW= 0.0000000 eefxpot= 5422.7318362 |
| hbond= 0.0347814 noe= 1.3288914 tDB= 51.7669620 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 0.00
*-- POWELL ------ step= 0 --- stepsize= 0.01000 --- energy evals= 2 -*
| E(poten)= 27486.4178738 grad= 177.3209601 ANGL= 10260.8936222 |
| BOND= 1729.6242086 CDIH= 7.2034582 HBDA= 0.0690983 |
| IMPR= 9201.5010919 VDW= 0.0000000 eefxpot= 6226.1242582 |
| hbond= 0.0399343 noe= 1.5257712 tDB= 59.4364309 |
*------------------------------------------------------------------------------*
Powell::step: irregular exit: Line search abandoned: gradient may be incorrect
*-- POWELL ------ step= 1 --- stepsize= 0.01000 --- energy evals= 3 -*
| E(poten)= 27486.4178738 grad= 452.4140576 ANGL= 10260.8936222 |
| BOND= 1729.6242086 CDIH= 7.2034582 HBDA= 0.0690983 |
| IMPR= 9201.5010919 VDW= 0.0000000 eefxpot= 6226.1242582 |
| hbond= 0.0399343 noe= 1.5257712 tDB= 59.4364309 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 0.00
*-- POWELL ------ step= 0 --- stepsize= 0.01000 --- energy evals= 2 -*
| E(poten)= 28418.9570966 grad= 204.2691769 ANGL= 10260.8936222 |
| BOND= 1729.6242086 CDIH= 8.2706776 HBDA= 0.0793355 |
| IMPR= 9201.5010919 VDW= 0.0000000 eefxpot= 7148.5483288 |
| hbond= 0.0458508 noe= 1.7518199 tDB= 68.2421613 |
*------------------------------------------------------------------------------*
Powell::step: irregular exit: Line search abandoned: gradient may be incorrect
*-- POWELL ------ step= 1 --- stepsize= 0.01000 --- energy evals= 3 -*
| E(poten)= 28418.9570966 grad= 463.6872940 ANGL= 10260.8936222 |
| BOND= 1729.6242086 CDIH= 8.2706776 HBDA= 0.0793355 |
| IMPR= 9201.5010919 VDW= 0.0000000 eefxpot= 7148.5483288 |
| hbond= 0.0458508 noe= 1.7518199 tDB= 68.2421613 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 0.00
*-- POWELL ------ step= 0 --- stepsize= 0.01000 --- energy evals= 2 -*
| E(poten)= 29489.6547105 grad= 235.3870854 ANGL= 10260.8936222 |
| BOND= 1729.6242086 CDIH= 9.4960057 HBDA= 0.0910894 |
| IMPR= 9201.5010919 VDW= 0.0000000 eefxpot= 8207.6322288 |
| hbond= 0.0526437 noe= 2.0113585 tDB= 78.3524618 |
*------------------------------------------------------------------------------*
Powell::step: irregular exit: Line search abandoned: gradient may be incorrect
*-- POWELL ------ step= 1 --- stepsize= 0.01000 --- energy evals= 3 -*
| E(poten)= 29489.6547105 grad= 478.2655116 ANGL= 10260.8936222 |
| BOND= 1729.6242086 CDIH= 9.4960057 HBDA= 0.0910894 |
| IMPR= 9201.5010919 VDW= 0.0000000 eefxpot= 8207.6322288 |
| hbond= 0.0526437 noe= 2.0113585 tDB= 78.3524618 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 0.00
*-- POWELL ------ step= 0 --- stepsize= 0.01000 --- energy evals= 2 -*
| E(poten)= 30718.9813990 grad= 271.2679645 ANGL= 10260.8936222 |
| BOND= 1729.6242086 CDIH= 10.9028755 HBDA= 0.1045846 |
| IMPR= 9201.5010919 VDW= 0.0000000 eefxpot= 9423.6245439 |
| hbond= 0.0604431 noe= 2.3093485 tDB= 89.9606807 |
*------------------------------------------------------------------------------*
Powell::step: irregular exit: Line search abandoned: gradient may be incorrect
*-- POWELL ------ step= 1 --- stepsize= 0.01000 --- energy evals= 3 -*
| E(poten)= 30718.9813990 grad= 496.9662620 ANGL= 10260.8936222 |
| BOND= 1729.6242086 CDIH= 10.9028755 HBDA= 0.1045846 |
| IMPR= 9201.5010919 VDW= 0.0000000 eefxpot= 9423.6245439 |
| hbond= 0.0604431 noe= 2.3093485 tDB= 89.9606807 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 0.00
*-- POWELL ------ step= 0 --- stepsize= 0.01000 --- energy evals= 2 -*
| E(poten)= 32130.4338567 grad= 312.5961516 ANGL= 10260.8936222 |
| BOND= 1729.6242086 CDIH= 12.5181742 HBDA= 0.1200792 |
| IMPR= 9201.5010919 VDW= 0.0000000 eefxpot= 10819.7671294 |
| hbond= 0.0693979 noe= 2.6514864 tDB= 103.2886668 |
*------------------------------------------------------------------------------*
Powell::step: irregular exit: Line search abandoned: gradient may be incorrect
*-- POWELL ------ step= 1 --- stepsize= 0.01000 --- energy evals= 3 -*
| E(poten)= 32130.4338567 grad= 520.7422502 ANGL= 10260.8936222 |
| BOND= 1729.6242086 CDIH= 12.5181742 HBDA= 0.1200792 |
| IMPR= 9201.5010919 VDW= 0.0000000 eefxpot= 10819.7671294 |
| hbond= 0.0693979 noe= 2.6514864 tDB= 103.2886668 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 0.00
*-- POWELL ------ step= 0 --- stepsize= 0.01000 --- energy evals= 2 -*
| E(poten)= 33751.0008531 grad= 360.1606479 ANGL= 10260.8936222 |
| BOND= 1729.6242086 CDIH= 14.3727885 HBDA= 0.1378694 |
| IMPR= 9201.5010919 VDW= 0.0000000 eefxpot= 12422.7560108 |
| hbond= 0.0796795 noe= 3.0443140 tDB= 118.5912683 |
*------------------------------------------------------------------------------*
Powell::step: irregular exit: Line search abandoned: gradient may be incorrect
*-- POWELL ------ step= 1 --- stepsize= 0.01000 --- energy evals= 3 -*
| E(poten)= 33751.0008531 grad= 550.6802457 ANGL= 10260.8936222 |
| BOND= 1729.6242086 CDIH= 14.3727885 HBDA= 0.1378694 |
| IMPR= 9201.5010919 VDW= 0.0000000 eefxpot= 12422.7560108 |
| hbond= 0.0796795 noe= 3.0443140 tDB= 118.5912683 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 0.00
*-- POWELL ------ step= 0 --- stepsize= 0.01000 --- energy evals= 2 -*
| E(poten)= 35611.6605467 grad= 414.8696530 ANGL= 10260.8936222 |
| BOND= 1729.6242086 CDIH= 16.5021673 HBDA= 0.1582952 |
| IMPR= 9201.5010919 VDW= 0.0000000 eefxpot= 14263.2333576 |
| hbond= 0.0914843 noe= 3.4953400 tDB= 136.1609795 |
*------------------------------------------------------------------------------*
Powell::step: irregular exit: Line search abandoned: gradient may be incorrect
*-- POWELL ------ step= 1 --- stepsize= 0.01000 --- energy evals= 3 -*
| E(poten)= 35611.6605467 grad= 587.9950398 ANGL= 10260.8936222 |
| BOND= 1729.6242086 CDIH= 16.5021673 HBDA= 0.1582952 |
| IMPR= 9201.5010919 VDW= 0.0000000 eefxpot= 14263.2333576 |
| hbond= 0.0914843 noe= 3.4953400 tDB= 136.1609795 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 0.00
*-- POWELL ------ step= 0 --- stepsize= 0.01000 --- energy evals= 2 -*
| E(poten)= 37747.9826740 grad= 477.7681937 ANGL= 10260.8936222 |
| BOND= 1729.6242086 CDIH= 18.9470236 HBDA= 0.1817472 |
| IMPR= 9201.5010919 VDW= 0.0000000 eefxpot= 16376.3830297 |
| hbond= 0.1050380 noe= 4.0131874 tDB= 156.3337254 |
*------------------------------------------------------------------------------*
Powell::step: irregular exit: Line search abandoned: gradient may be incorrect
*-- POWELL ------ step= 1 --- stepsize= 0.01000 --- energy evals= 8 -*
| E(poten)= 37747.9826739 grad= 477.7681937 ANGL= 10260.8936222 |
| BOND= 1729.6242086 CDIH= 18.9470236 HBDA= 0.1817472 |
| IMPR= 9201.5010919 VDW= 0.0000000 eefxpot= 16376.3830296 |
| hbond= 0.1050380 noe= 4.0131874 tDB= 156.3337254 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 0.00
*-- POWELL ------ step= 0 --- stepsize= 0.01000 --- energy evals= 2 -*
| E(poten)= 40200.8089896 grad= 550.0580912 ANGL= 10260.8936222 |
| BOND= 1729.6242086 CDIH= 21.7540946 HBDA= 0.2086737 |
| IMPR= 9201.5010919 VDW= 0.0000000 eefxpot= 18802.6038041 |
| hbond= 0.1205998 noe= 4.6077549 tDB= 179.4951397 |
*------------------------------------------------------------------------------*
Powell::step: irregular exit: Line search abandoned: gradient may be incorrect
*-- POWELL ------ step= 1 --- stepsize= 0.01000 --- energy evals= 3 -*
| E(poten)= 40200.8089896 grad= 690.2195436 ANGL= 10260.8936222 |
| BOND= 1729.6242086 CDIH= 21.7540946 HBDA= 0.2086737 |
| IMPR= 9201.5010919 VDW= 0.0000000 eefxpot= 18802.6038041 |
| hbond= 0.1205998 noe= 4.6077549 tDB= 179.4951397 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 0.00
*-- POWELL ------ step= 0 --- stepsize= 0.01000 --- energy evals= 2 -*
| E(poten)= 43017.0282573 grad= 633.1207333 ANGL= 10260.8936222 |
| BOND= 1729.6242086 CDIH= 24.9770438 HBDA= 0.2395895 |
| IMPR= 9201.5010919 VDW= 0.0000000 eefxpot= 21588.2758180 |
| hbond= 0.1384671 noe= 5.2904106 tDB= 206.0880055 |
*------------------------------------------------------------------------------*
Powell::step: irregular exit: Line search abandoned: gradient may be incorrect
*-- POWELL ------ step= 1 --- stepsize= 0.01000 --- energy evals= 3 -*
| E(poten)= 43017.0282573 grad= 758.1652990 ANGL= 10260.8936222 |
| BOND= 1729.6242086 CDIH= 24.9770438 HBDA= 0.2395895 |
| IMPR= 9201.5010919 VDW= 0.0000000 eefxpot= 21588.2758180 |
| hbond= 0.1384671 noe= 5.2904106 tDB= 206.0880055 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 0.00
*-- POWELL ------ step= 0 --- stepsize= 0.01000 --- energy evals= 2 -*
| E(poten)= 46250.4818374 grad= 728.5437319 ANGL= 10260.8936222 |
| BOND= 1729.6242086 CDIH= 28.6774827 HBDA= 0.2750855 |
| IMPR= 9201.5010919 VDW= 0.0000000 eefxpot= 24786.6564770 |
| hbond= 0.1589814 noe= 6.0742037 tDB= 236.6206843 |
*------------------------------------------------------------------------------*
Powell::step: irregular exit: Line search abandoned: gradient may be incorrect
*-- POWELL ------ step= 1 --- stepsize= 0.01000 --- energy evals= 3 -*
| E(poten)= 46250.4818374 grad= 839.5845220 ANGL= 10260.8936222 |
| BOND= 1729.6242086 CDIH= 28.6774827 HBDA= 0.2750855 |
| IMPR= 9201.5010919 VDW= 0.0000000 eefxpot= 24786.6564770 |
| hbond= 0.1589814 noe= 6.0742037 tDB= 236.6206843 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 0.00
*-- POWELL ------ step= 0 --- stepsize= 0.01000 --- energy evals= 2 -*
| E(poten)= 49962.9848328 grad= 838.1510036 ANGL= 10260.8936222 |
| BOND= 1729.6242086 CDIH= 32.9261626 HBDA= 0.3158405 |
| IMPR= 9201.5010919 VDW= 0.0000000 eefxpot= 28458.8902963 |
| hbond= 0.1825352 noe= 6.9741219 tDB= 271.6769536 |
*------------------------------------------------------------------------------*
Powell::step: irregular exit: Line search abandoned: gradient may be incorrect
*-- POWELL ------ step= 1 --- stepsize= 0.01000 --- energy evals= 3 -*
| E(poten)= 49962.9848328 grad= 936.3757157 ANGL= 10260.8936222 |
| BOND= 1729.6242086 CDIH= 32.9261626 HBDA= 0.3158405 |
| IMPR= 9201.5010919 VDW= 0.0000000 eefxpot= 28458.8902963 |
| hbond= 0.1825352 noe= 6.9741219 tDB= 271.6769536 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 0.00
*-- POWELL ------ step= 0 --- stepsize= 0.01000 --- energy evals= 2 -*
| E(poten)= 54225.5037723 grad= 964.0375079 ANGL= 10260.8936222 |
| BOND= 1729.6242086 CDIH= 37.8042935 HBDA= 0.3626333 |
| IMPR= 9201.5010919 VDW= 0.0000000 eefxpot= 32675.1740996 |
| hbond= 0.2095784 noe= 8.0073614 tDB= 311.9268834 |
*------------------------------------------------------------------------------*
Powell::step: irregular exit: Line search abandoned: gradient may be incorrect
*-- POWELL ------ step= 1 --- stepsize= 0.01000 --- energy evals= 5 -*
| E(poten)= 54225.5037722 grad= 1050.6535915 ANGL= 10260.8936222 |
| BOND= 1729.6242086 CDIH= 37.8042935 HBDA= 0.3626333 |
| IMPR= 9201.5010919 VDW= 0.0000000 eefxpot= 32675.1740994 |
| hbond= 0.2095784 noe= 8.0073614 tDB= 311.9268834 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 0.00
*-- POWELL ------ step= 0 --- stepsize= 0.01000 --- energy evals= 2 -*
| E(poten)= 59119.5388195 grad= 1108.6100341 ANGL= 10260.8936222 |
| BOND= 1729.6242086 CDIH= 43.4051281 HBDA= 0.4163588 |
| IMPR= 9201.5010919 VDW= 0.0000000 eefxpot= 37516.1241877 |
| hbond= 0.2406282 noe= 9.1936816 tDB= 358.1399123 |
*------------------------------------------------------------------------------*
Powell::step: irregular exit: Line search abandoned: gradient may be incorrect
*-- POWELL ------ step= 1 --- stepsize= 0.01000 --- energy evals= 3 -*
| E(poten)= 59119.5388195 grad= 1184.8008717 ANGL= 10260.8936222 |
| BOND= 1729.6242086 CDIH= 43.4051281 HBDA= 0.4163588 |
| IMPR= 9201.5010919 VDW= 0.0000000 eefxpot= 37516.1241877 |
| hbond= 0.2406282 noe= 9.1936816 tDB= 358.1399123 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 0.00
*-- POWELL ------ step= 0 --- stepsize= 0.01000 --- energy evals= 2 -*
| E(poten)= 64738.6374687 grad= 1274.6318704 ANGL= 10260.8936222 |
| BOND= 1729.6242086 CDIH= 49.8357660 HBDA= 0.4780439 |
| IMPR= 9201.5010919 VDW= 0.0000000 eefxpot= 43074.2729732 |
| hbond= 0.2762781 noe= 10.5557569 tDB= 411.1997278 |
*------------------------------------------------------------------------------*
Powell::step: irregular exit: Line search abandoned: gradient may be incorrect
*-- POWELL ------ step= 1 --- stepsize= 0.01000 --- energy evals= 3 -*
| E(poten)= 64738.6374687 grad= 1341.5252349 ANGL= 10260.8936222 |
| BOND= 1729.6242086 CDIH= 49.8357660 HBDA= 0.4780439 |
| IMPR= 9201.5010919 VDW= 0.0000000 eefxpot= 43074.2729732 |
| hbond= 0.2762781 noe= 10.5557569 tDB= 411.1997278 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 0.00
*-- POWELL ------ step= 0 --- stepsize= 0.01000 --- energy evals= 2 -*
| E(poten)= 71190.2255251 grad= 1465.2769216 ANGL= 10260.8936222 |
| BOND= 1729.6242086 CDIH= 57.2190944 HBDA= 0.5488678 |
| IMPR= 9201.5010919 VDW= 0.0000000 eefxpot= 49455.8815132 |
| hbond= 0.3172098 noe= 12.1196331 tDB= 472.1202842 |
*------------------------------------------------------------------------------*
Powell::step: irregular exit: Line search abandoned: gradient may be incorrect
*-- POWELL ------ step= 1 --- stepsize= 0.01000 --- energy evals= 3 -*
| E(poten)= 71190.2255251 grad= 1523.9245933 ANGL= 10260.8936222 |
| BOND= 1729.6242086 CDIH= 57.2190944 HBDA= 0.5488678 |
| IMPR= 9201.5010919 VDW= 0.0000000 eefxpot= 49455.8815132 |
| hbond= 0.3172098 noe= 12.1196331 tDB= 472.1202842 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 0.00
*-- POWELL ------ step= 0 --- stepsize= 0.01000 --- energy evals= 2 -*
| E(poten)= 78597.6298594 grad= 1684.1894082 ANGL= 10260.8936222 |
| BOND= 1729.6242086 CDIH= 65.6963046 HBDA= 0.6301844 |
| IMPR= 9201.5010919 VDW= 0.0000000 eefxpot= 56782.9384749 |
| hbond= 0.3642055 noe= 13.9152012 tDB= 542.0665660 |
*------------------------------------------------------------------------------*
Powell::step: irregular exit: Line search abandoned: gradient may be incorrect
*-- POWELL ------ step= 1 --- stepsize= 0.01000 --- energy evals= 3 -*
| E(poten)= 78597.6298594 grad= 1735.5561611 ANGL= 10260.8936222 |
| BOND= 1729.6242086 CDIH= 65.6963046 HBDA= 0.6301844 |
| IMPR= 9201.5010919 VDW= 0.0000000 eefxpot= 56782.9384749 |
| hbond= 0.3642055 noe= 13.9152012 tDB= 542.0665660 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 0.00
*-- POWELL ------ step= 0 --- stepsize= 0.01000 --- energy evals= 2 -*
| E(poten)= 87102.4695215 grad= 1935.5545609 ANGL= 10260.8936222 |
| BOND= 1729.6242086 CDIH= 75.4294688 HBDA= 0.7235484 |
| IMPR= 9201.5010919 VDW= 0.0000000 eefxpot= 65195.5267863 |
| hbond= 0.4181638 noe= 15.9767857 tDB= 622.3758458 |
*------------------------------------------------------------------------------*
Powell::step: irregular exit: Line search abandoned: gradient may be incorrect
*-- POWELL ------ step= 1 --- stepsize= 0.01000 --- energy evals= 3 -*
| E(poten)= 87102.4695215 grad= 1980.5141450 ANGL= 10260.8936222 |
| BOND= 1729.6242086 CDIH= 75.4294688 HBDA= 0.7235484 |
| IMPR= 9201.5010919 VDW= 0.0000000 eefxpot= 65195.5267863 |
| hbond= 0.4181638 noe= 15.9767857 tDB= 622.3758458 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 0.00
*-- POWELL ------ step= 0 --- stepsize= 0.01000 --- energy evals= 2 -*
| E(poten)= 96867.3779005 grad= 2224.1790710 ANGL= 10260.8936222 |
| BOND= 1729.6242086 CDIH= 86.6046254 HBDA= 0.8307451 |
| IMPR= 9201.5010919 VDW= 0.0000000 eefxpot= 74854.5165422 |
| hbond= 0.4801163 noe= 18.3438041 tDB= 714.5831445 |
*------------------------------------------------------------------------------*
Powell::step: irregular exit: Line search abandoned: gradient may be incorrect
*-- POWELL ------ step= 1 --- stepsize= 0.01000 --- energy evals= 3 -*
| E(poten)= 96867.3779005 grad= 2263.5151317 ANGL= 10260.8936222 |
| BOND= 1729.6242086 CDIH= 86.6046254 HBDA= 0.8307451 |
| IMPR= 9201.5010919 VDW= 0.0000000 eefxpot= 74854.5165422 |
| hbond= 0.4801163 noe= 18.3438041 tDB= 714.5831445 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 0.00
*-- POWELL ------ step= 0 --- stepsize= 0.01000 --- energy evals= 2 -*
| E(poten)=108078.9474615 grad= 2555.5780482 ANGL= 10260.8936222 |
| BOND= 1729.6242086 CDIH= 99.4354041 HBDA= 0.9538229 |
| IMPR= 9201.5010919 VDW= 0.0000000 eefxpot= 85944.4754157 |
| hbond= 0.5512474 noe= 21.0615078 tDB= 820.4511409 |
*------------------------------------------------------------------------------*
Powell::step: irregular exit: Line search abandoned: gradient may be incorrect
*-- POWELL ------ step= 1 --- stepsize= 0.01000 --- energy evals= 3 -*
| E(poten)=108078.9474615 grad= 2589.9883038 ANGL= 10260.8936222 |
| BOND= 1729.6242086 CDIH= 99.4354041 HBDA= 0.9538229 |
| IMPR= 9201.5010919 VDW= 0.0000000 eefxpot= 85944.4754157 |
| hbond= 0.5512474 noe= 21.0615078 tDB= 820.4511409 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 0.00
*-- POWELL ------ step= 0 --- stepsize= 0.01000 --- energy evals= 2 -*
| E(poten)=120951.5695056 grad= 2936.0885998 ANGL= 10260.8936222 |
| BOND= 1729.6242086 CDIH= 114.1670999 HBDA= 1.0951354 |
| IMPR= 9201.5010919 VDW= 0.0000000 eefxpot= 98677.4697982 |
| hbond= 0.6329166 noe= 24.1818445 tDB= 942.0037884 |
*------------------------------------------------------------------------------*
Powell::step: irregular exit: Line search abandoned: gradient may be incorrect
*-- POWELL ------ step= 1 --- stepsize= 0.01000 --- energy evals= 3 -*
| E(poten)=120951.5695056 grad= 2966.1907199 ANGL= 10260.8936222 |
| BOND= 1729.6242086 CDIH= 114.1670999 HBDA= 1.0951354 |
| IMPR= 9201.5010919 VDW= 0.0000000 eefxpot= 98677.4697982 |
| hbond= 0.6329166 noe= 24.1818445 tDB= 942.0037884 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 0.00
*-- POWELL ------ step= 0 --- stepsize= 0.01000 --- energy evals= 2 -*
| E(poten)=135731.3109795 grad= 3372.9843465 ANGL= 10260.8936222 |
| BOND= 1729.6242086 CDIH= 131.0813768 HBDA= 1.2573837 |
| IMPR= 9201.5010919 VDW= 0.0000000 eefxpot=113296.8970137 |
| hbond= 0.7266855 noe= 27.7644736 tDB= 1081.5651235 |
*------------------------------------------------------------------------------*
Powell::step: irregular exit: Line search abandoned: gradient may be incorrect
*-- POWELL ------ step= 1 --- stepsize= 0.01000 --- energy evals= 3 -*
| E(poten)=135731.3109795 grad= 3399.3228577 ANGL= 10260.8936222 |
| BOND= 1729.6242086 CDIH= 131.0813768 HBDA= 1.2573837 |
| IMPR= 9201.5010919 VDW= 0.0000000 eefxpot=113296.8970137 |
| hbond= 0.7266855 noe= 27.7644736 tDB= 1081.5651235 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 0.00
*-- POWELL ------ step= 0 --- stepsize= 0.01000 --- energy evals= 2 -*
| E(poten)=152700.6773098 grad= 3874.6162494 ANGL= 10260.8936222 |
| BOND= 1729.6242086 CDIH= 150.5015701 HBDA= 1.4436691 |
| IMPR= 9201.5010919 VDW= 0.0000000 eefxpot=130082.1979046 |
| hbond= 0.8343466 noe= 31.8778791 tDB= 1241.8030176 |
*------------------------------------------------------------------------------*
Powell::step: irregular exit: Line search abandoned: gradient may be incorrect
*-- POWELL ------ step= 1 --- stepsize= 0.01000 --- energy evals= 3 -*
| E(poten)=152700.6773098 grad= 3897.6696686 ANGL= 10260.8936222 |
| BOND= 1729.6242086 CDIH= 150.5015701 HBDA= 1.4436691 |
| IMPR= 9201.5010919 VDW= 0.0000000 eefxpot=130082.1979046 |
| hbond= 0.8343466 noe= 31.8778791 tDB= 1241.8030176 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 0.00
*-- POWELL ------ step= 0 --- stepsize= 0.01000 --- energy evals= 2 -*
| E(poten)=172184.2126555 grad= 4450.5782045 ANGL= 10260.8936222 |
| BOND= 1729.6242086 CDIH= 172.7989178 HBDA= 1.6575545 |
| IMPR= 9201.5010919 VDW= 0.0000000 eefxpot=149354.3980050 |
| hbond= 0.9579581 noe= 36.6007058 tDB= 1425.7805915 |
*------------------------------------------------------------------------------*
Powell::step: irregular exit: Line search abandoned: gradient may be incorrect
*-- POWELL ------ step= 1 --- stepsize= 0.01000 --- energy evals= 3 -*
| E(poten)=172184.2126555 grad= 4470.7660089 ANGL= 10260.8936222 |
| BOND= 1729.6242086 CDIH= 172.7989178 HBDA= 1.6575545 |
| IMPR= 9201.5010919 VDW= 0.0000000 eefxpot=149354.3980050 |
| hbond= 0.9579581 noe= 36.6007058 tDB= 1425.7805915 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 0.00
*-- POWELL ------ step= 0 --- stepsize= 0.01000 --- energy evals= 2 -*
| E(poten)=194554.2121875 grad= 5111.8757363 ANGL= 10260.8936222 |
| BOND= 1729.6242086 CDIH= 198.3996906 HBDA= 1.9031267 |
| IMPR= 9201.5010919 VDW= 0.0000000 eefxpot=171481.7522872 |
| hbond= 1.0998831 noe= 42.0232321 tDB= 1637.0150451 |
*------------------------------------------------------------------------------*
Powell::step: irregular exit: Line search abandoned: gradient may be incorrect
*-- POWELL ------ step= 1 --- stepsize= 0.01000 --- energy evals= 3 -*
| E(poten)=194554.2121875 grad= 5129.5650359 ANGL= 10260.8936222 |
| BOND= 1729.6242086 CDIH= 198.3996906 HBDA= 1.9031267 |
| IMPR= 9201.5010919 VDW= 0.0000000 eefxpot=171481.7522872 |
| hbond= 1.0998831 noe= 42.0232321 tDB= 1637.0150451 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 0.00
*-- POWELL ------ step= 0 --- stepsize= 0.01000 --- energy evals= 2 -*
| E(poten)=220238.4637765 grad= 5871.1550523 ANGL= 10260.8936222 |
| BOND= 1729.6242086 CDIH= 227.7933403 HBDA= 2.1850820 |
| IMPR= 9201.5010919 VDW= 0.0000000 eefxpot=196887.4095880 |
| hbond= 1.2628345 noe= 48.2491164 tDB= 1879.5448926 |
*------------------------------------------------------------------------------*
Powell::step: irregular exit: Line search abandoned: gradient may be incorrect
*-- POWELL ------ step= 1 --- stepsize= 0.01000 --- energy evals= 3 -*
| E(poten)=220238.4637765 grad= 5886.6666630 ANGL= 10260.8936222 |
| BOND= 1729.6242086 CDIH= 227.7933403 HBDA= 2.1850820 |
| IMPR= 9201.5010919 VDW= 0.0000000 eefxpot=196887.4095880 |
| hbond= 1.2628345 noe= 48.2491164 tDB= 1879.5448926 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 0.00
*-- POWELL ------ step= 0 --- stepsize= 0.01000 --- energy evals= 2 -*
| E(poten)=249727.8966064 grad= 6742.9290064 ANGL= 10260.8936222 |
| BOND= 1729.6242086 CDIH= 261.5417567 HBDA= 2.5088096 |
| IMPR= 9201.5010919 VDW= 0.0000000 eefxpot=226056.9734617 |
| hbond= 1.4499277 noe= 55.3973858 tDB= 2158.0063422 |
*------------------------------------------------------------------------------*
Powell::step: irregular exit: Line search abandoned: gradient may be incorrect
*-- POWELL ------ step= 1 --- stepsize= 0.01000 --- energy evals= 3 -*
| E(poten)=249727.8966064 grad= 6756.5430327 ANGL= 10260.8936222 |
| BOND= 1729.6242086 CDIH= 261.5417567 HBDA= 2.5088096 |
| IMPR= 9201.5010919 VDW= 0.0000000 eefxpot=226056.9734617 |
| hbond= 1.4499277 noe= 55.3973858 tDB= 2158.0063422 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 0.00
*-- POWELL ------ step= 0 --- stepsize= 0.01000 --- energy evals= 2 -*
| E(poten)=283586.3149123 grad= 7743.8649718 ANGL= 10260.8936222 |
| BOND= 1729.6242086 CDIH= 300.2899629 HBDA= 2.8804988 |
| IMPR= 9201.5010919 VDW= 0.0000000 eefxpot=259548.1345000 |
| hbond= 1.6647406 noe= 63.6047460 tDB= 2477.7215412 |
*------------------------------------------------------------------------------*
Powell::step: irregular exit: Line search abandoned: gradient may be incorrect
*-- POWELL ------ step= 1 --- stepsize= 0.01000 --- energy evals= 3 -*
| E(poten)=283586.3149123 grad= 7755.8257852 ANGL= 10260.8936222 |
| BOND= 1729.6242086 CDIH= 300.2899629 HBDA= 2.8804988 |
| IMPR= 9201.5010919 VDW= 0.0000000 eefxpot=259548.1345000 |
| hbond= 1.6647406 noe= 63.6047460 tDB= 2477.7215412 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 0.00
*-- POWELL ------ step= 0 --- stepsize= 0.01000 --- energy evals= 2 -*
| E(poten)=322460.9826094 grad= 8893.0974799 ANGL= 10260.8936222 |
| BOND= 1729.6242086 CDIH= 344.7792067 HBDA= 3.3072552 |
| IMPR= 9201.5010919 VDW= 0.0000000 eefxpot=298001.1312377 |
| hbond= 1.9113778 noe= 73.0280128 tDB= 2844.8065965 |
*------------------------------------------------------------------------------*
Powell::step: irregular exit: Line search abandoned: gradient may be incorrect
*-- POWELL ------ step= 1 --- stepsize= 0.01000 --- energy evals= 3 -*
| E(poten)=322460.9826094 grad= 8903.6181681 ANGL= 10260.8936222 |
| BOND= 1729.6242086 CDIH= 344.7792067 HBDA= 3.3072552 |
| IMPR= 9201.5010919 VDW= 0.0000000 eefxpot=298001.1312377 |
| hbond= 1.9113778 noe= 73.0280128 tDB= 2844.8065965 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 0.00
*-- POWELL ------ step= 0 --- stepsize= 0.01000 --- energy evals= 2 -*
| E(poten)=367095.0678281 grad= 10212.5965781 ANGL= 10260.8936222 |
| BOND= 1729.6242086 CDIH= 395.8594828 HBDA= 3.7972370 |
| IMPR= 9201.5010919 VDW= 0.0000000 eefxpot=342151.0753795 |
| hbond= 2.1945548 noe= 83.8473537 tDB= 3266.2748975 |
*------------------------------------------------------------------------------*
Powell::step: irregular exit: Line search abandoned: gradient may be incorrect
*-- POWELL ------ step= 1 --- stepsize= 0.01000 --- energy evals= 3 -*
| E(poten)=367095.0678281 grad= 10221.8628763 ANGL= 10260.8936222 |
| BOND= 1729.6242086 CDIH= 395.8594828 HBDA= 3.7972370 |
| IMPR= 9201.5010919 VDW= 0.0000000 eefxpot=342151.0753795 |
| hbond= 2.1945548 noe= 83.8473537 tDB= 3266.2748975 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 0.00
*-- POWELL ------ step= 0 --- stepsize= 0.01000 --- energy evals= 2 -*
| E(poten)=418341.8979694 grad= 11727.5888135 ANGL= 10260.8936222 |
| BOND= 1729.6242086 CDIH= 454.5074181 HBDA= 4.3598119 |
| IMPR= 9201.5010919 VDW= 0.0000000 eefxpot=392842.0377724 |
| hbond= 2.5196867 noe= 96.2696712 tDB= 3750.1846864 |
*------------------------------------------------------------------------------*
Powell::step: irregular exit: Line search abandoned: gradient may be incorrect
*-- POWELL ------ step= 1 --- stepsize= 0.01000 --- energy evals= 4 -*
| E(poten)=418341.8979693 grad= 11735.7625685 ANGL= 10260.8936222 |
| BOND= 1729.6242086 CDIH= 454.5074181 HBDA= 4.3598119 |
| IMPR= 9201.5010919 VDW= 0.0000000 eefxpot=392842.0377723 |
| hbond= 2.5196867 noe= 96.2696712 tDB= 3750.1846864 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 0.00
*-- POWELL ------ step= 0 --- stepsize= 0.01000 --- energy evals= 2 -*
| E(poten)=477181.0811562 grad= 13467.0339349 ANGL= 10260.8936222 |
| BOND= 1729.6242086 CDIH= 521.8443358 HBDA= 5.0057337 |
| IMPR= 9201.5010919 VDW= 0.0000000 eefxpot=451042.9986985 |
| hbond= 2.8929874 noe= 110.5323680 tDB= 4305.7881101 |
*------------------------------------------------------------------------------*
Powell::step: irregular exit: Line search abandoned: gradient may be incorrect
*-- POWELL ------ step= 1 --- stepsize= 0.01000 --- energy evals= 3 -*
| E(poten)=477181.0811562 grad= 13474.2561539 ANGL= 10260.8936222 |
| BOND= 1729.6242086 CDIH= 521.8443358 HBDA= 5.0057337 |
| IMPR= 9201.5010919 VDW= 0.0000000 eefxpot=451042.9986985 |
| hbond= 2.8929874 noe= 110.5323680 tDB= 4305.7881101 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 0.00
*-- POWELL ------ step= 0 --- stepsize= 0.01000 --- energy evals= 2 -*
| E(poten)=544737.5066780 grad= 15464.1867218 ANGL= 10260.8936222 |
| BOND= 1729.6242086 CDIH= 599.1575259 HBDA= 5.7473512 |
| IMPR= 9201.5010919 VDW= 0.0000000 eefxpot=517866.6464345 |
| hbond= 3.3215936 noe= 126.9081274 tDB= 4943.7067226 |
*------------------------------------------------------------------------------*
Powell::step: irregular exit: Line search abandoned: gradient may be incorrect
*-- POWELL ------ step= 1 --- stepsize= 0.01000 --- energy evals= 3 -*
| E(poten)=544737.5066780 grad= 15470.5802327 ANGL= 10260.8936222 |
| BOND= 1729.6242086 CDIH= 599.1575259 HBDA= 5.7473512 |
| IMPR= 9201.5010919 VDW= 0.0000000 eefxpot=517866.6464345 |
| hbond= 3.3215936 noe= 126.9081274 tDB= 4943.7067226 |
*------------------------------------------------------------------------------*
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
Contact the webmaster for help, if required. Sunday, April 28, 2024 12:29:24 PM GMT (wattos1)