set outName [file rootname [file tail [info script]]] # MD SETUP timestep 1.0 numSteps 2500000 # INPUT structure solvate.psf parameters ../common/par_all22_prot.inp paraTypeCharmm on coordinates equilsolvo.coor velocities equilsolvo.vel extendedSystem equilsolvo.xsc # OUTPUT outputenergies 5000 outputtiming 5000 restartfreq 5000 binaryoutput no binaryrestart yes outputname [format "%so" $outName] restartname $outName # DCD DCDfile $outName.dcd DCDfreq 5000 DCDUnitCell yes # PME PME yes PMETolerance 10e-6 PMEInterpOrder 4 PMEGridSpacing 1.0 # WRAP ATOMS FOR OUTPUT wrapAll on # CONSTANT-T langevin on langevinTemp 300.0 langevinDamping 1.0 # CONSTANT-P # This is a constant-V simulation LangevinPiston off # SPACE PARTITIONING splitpatch hydrogen hgroupcutoff 2.8 stepspercycle 20 margin 1.0 # CUT-OFFS switching on switchdist 9.0 cutoff 11.0 pairlistdist 13.0 # RESPA fullElectFrequency 4 nonbondedFreq 2 # 1-4 NON-BONDED exclude scaled1-4 1-4scaling 1.0 # COM commotion no zeroMomentum yes # SHAKE rigidbonds water # ABF colvars on colvarsConfig colvarsCmeta.in