set outName [file rootname [file tail [info script]]] # MD SETUP timestep 0.5 numSteps 5000000 # INPUT structure vacuum.psf parameters ../common/par_all22_prot.inp paraTypeCharmm on coordinates equilvaco.coor velocities equilvaco.vel # 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 # CONSTANT-T langevin on langevinTemp 300.0 langevinDamping 10.0 # SPACE PARTITIONING splitpatch hydrogen hgroupcutoff 2.8 stepspercycle 16 margin 1.0 # CUT-OFFS switching off switchdist 18.0 cutoff 20.0 pairlistdist 22.0 # 1-4 NON-BONDED exclude scaled1-4 1-4scaling 1.0 # COM commotion no # SHAKE rigidbonds none # ABF colvars on colvarsConfig colvarsD.in