############################################################# ## ADJUSTABLE PARAMETERS ## ############################################################# #genCompressedPsf on #usePluginIO yes #structure 210stmv.js useCompressedPsf on structure 210stmv.js.inter bincoordinates 210stmv.coor outputName 210stmv-output outputEnergies 120 outputTiming 120 numsteps 1200 # minAtomsPerPatch 1000 pairlistMinProcs 128 pmepencils 1 pmeprocessors [numNodes] ldBalancer hybrid # ldBalancer none FFTWEstimate yes FFTWUseWisdom no numinputprocs 50 numoutputprocs 50 numoutputwriters 50 langevinPistonBarrier off ############################################################# ## SIMULATION PARAMETERS ## ############################################################# # Input paraTypeCharmm on parameters par_all27_prot_na.inp temperature 298 # Force-Field Parameters exclude scaled1-4 1-4scaling 1.0 cutoff 12. switching on switchdist 10. pairlistdist 13.5 # Integrator Parameters rigidBonds all timestep 2.0 nonbondedFreq 1 fullElectFrequency 3 pairlistsPerCycle 4 stepspercycle 24 # Constant Temperature Control langevin on ;# do langevin dynamics langevinDamping 5 ;# damping coefficient (gamma) of 5/ps langevinTemp 298 langevinHydrogen off ;# don't couple langevin bath to hydrogens seed 3141 # Constant Pressure Control (variable volume) useGroupPressure yes ;# needed for rigidBonds useFlexibleCell no useConstantArea no langevinPiston on langevinPistonTarget 1.01325 ;# in bar -> 1 atm langevinPistonPeriod 200. langevinPistonDecay 100. langevinPistonTemp 298 cellBasisVector1 [expr 7 * 216.832] 0. 0. cellBasisVector2 0. [expr 6 * 216.832] 0. cellBasisVector3 0. 0. [expr 5 * 216.832] cellOrigin 0. 0. 0. # cellOrigin [expr 2 * 216.832] [expr 2 * 216.832] [expr 1.5 * 216.832] PME on PMEInterpOrder 8 PMEGridSpacing 2.1 PMEGridSizeX [expr 7 * 108] PMEGridSizeY [expr 6 * 108] PMEGridSizeZ [expr 5 * 108]