NMR Restraints Grid |
Result table
image | mrblock_id | pdb_id | bmrb_id | cing | stage | position | program | type |
567622 | 2mco | 19448 | cing | 1-original | 6 | XPLOR/CNS | unknown |
{====>} evaluate ($init_t = 2000) {*Initial annealing temperature, in K.*} {====>} evaluate ($cool_steps = 8000 ) {*Total number of steps during cooling.*} parameter {*Read the parameter file.*} {====>} @/home1/mike/tom/parallhdg.dna end parameter @/home1/mike/tom/tw3.par end {====>} structure @/home1/mike/tom/newcomplex_min_xpl.psf end {*The structure file.*} noe {====>} nres=2000 {*Estimate greater than the actual number of NOEs.*} class all {====>} !ligdnarestraints below changed to previous file @/home1/mike/tom/ligdnarestraints5.txt {*Read NOE distance ranges.*} @/home1/mike/tom/Hbonds.txt end !@../dihedral_ligand.tbl {*Friction coefficient for MD heatbath, in 1/ps.*} vector do (fbeta=10) (all) vector do (mass=100) (all) {*Heavy masses to speed molecular dynamics.*} noe {*Parameters for NOE effective energy term.*} ceiling=1000 averaging * sum potential * square sqconstant * 1. sqexponent * 2 scale * 50. {*Constant NOE scale throughout the protocol.*} end parameter {*Parameters for the repulsive energy term.*} nbonds tolerance=0.5 cutnb=11.5 ctonnb=9.5 ctofnb=10.5 tolerance=0.5 rdie vswitch switch end end {---------------------------------------------------------------------------} @/home1/mike/tom/tetradbaseplane.txt end @/home1/mike/tom/ligrestraints.txt !end commented out (below) end {----------------------------------------------------------------------------} set seed=27561 end {====>} evaluate ($end_count=5) {*Loop through a family of 5 structures.*} evaluate ($count = 0) while ($count < $end_count ) loop main evaluate ($count=$count+1) {====>} {*Filename(s) for embedded coordinates.*} { evaluate ($filename="gsba_"+encode($count)+".pdb")} !next line altered to start with an already low E struct (apart from intermol NOEs) ! coor @/home1/mike/tom/tw3g3complexmd20_1.pdb coor @/home1/mike/tom/otherisomer/changedtootherisomer1stcol.pdb {----------------------------------------------------------------------------} ! restraints harmonic exponent=2 flags exclude * include bond angl impr vdw noe plan cdih harm elec end vector do (vx=maxwell($init_t)) ( all ) vector do (vy=maxwell($init_t)) ( all ) vector do (vz=maxwell($init_t)) ( all ) evaluate ($final_t = 100) { K } evaluate ($tempstep = 20) { K } evaluate ($ncycle = ($init_t-$final_t)/$tempstep) evaluate ($nstep = int($cool_steps/$ncycle)) evaluate ($ini_rad = 0.75) evaluate ($fin_rad = 0.75) evaluate ($ini_con= 0.00000001) evaluate ($fin_con= 4.0) evaluate ($bath = $init_t) evaluate ($k_vdw = $ini_con) evaluate ($k_vdwfact = ($fin_con/$ini_con)^(1/$ncycle)) evaluate ($radius= $ini_rad) evaluate ($radfact = ($fin_rad/$ini_rad)^(1/$ncycle)) evaluate ($i_cool = 0) minimize powell nstep= 500 nprint=50 end !removed 'end' here while ($i_cool < $ncycle) loop cool evaluate ($i_cool=$i_cool+1) evaluate ($bath = $bath - $tempstep) evaluate ($k_vdw=min($fin_con,$k_vdw*$k_vdwfact)) evaluate ($radius=max($fin_rad,$radius*$radfact)) parameter nbonds repel=$radius end end constraints interaction (all) (all) weights * 1. vdw $k_vdw end end constraints interaction (all) (all) weights * 1. end end dynamics verlet nstep=$nstep time=0.0005 iasvel=current firstt=$bath tcoup=true tbath=$bath nprint=$nstep iprfrq=0 end {====>} {*Abort condition.*} evaluate ($critical=$temp/$bath) if ($critical > 10. ) then display ****&&&& rerun job with smaller timestep (i.e., 0.003) stop end if end loop cool {* ================================================= Final minimization.*} ! @/home1/mike/tom/tetradbaseplanerelaxed.txt @/home1/mike/tom/ligrestraints.txt ! end minimize powell nstep= 500 nprint=50 end {* =================================== Write out the final structure(s).*} print threshold=0.5 noe evaluate ($rms_noe=$result) evaluate ($violations_noe=$violations) print threshold=5. cdih evaluate ($rms_cdih=$result) evaluate ($violations_cdih=$violations) print thres=0.05 bonds evaluate ($rms_bonds=$result) print thres=5. angles evaluate ($rms_angles=$result) print thres=5. impropers evaluate ($rms_impropers=$result) remarks =============================================================== remarks overall,bonds,angles,improper,vdw,noe,cdih remarks energies: $ener, $bond, $angl, $impr, $vdw, $noe, $cdih remarks =============================================================== remarks bonds,angles,impropers,noe,cdih remarks rms-d: $rms_bonds,$rms_angles,$rms_impropers,$rms_noe,$rms_cdih remarks =============================================================== remarks noe, cdih remarks violations.: $violations_noe, $violations_cdih remarks =============================================================== {====>} {*Name(s) of the family of final structures.*} evaluate ($filename="tw3g3complexmd10_"+encode($count)+".pdb") write coordinates output =$filename end end loop main stop
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