structure ./N62-1/N62-2wation.psf coordinates ./N62-1/N62-2equil1.coor velocities ./N62-1/N62-2equil1.vel extendedSystem ./N62-1/N62-2equil1.xsc parameters par_all27_prot_lipid.inp paraTypeCharmm on outputEnergies 500 outputTiming 500 xstFreq 2500 dcdFreq 2500 wrapWater on wrapAll on wrapNearest off rigidbonds all timestep 2 nonBondedFreq 2 fullElectFrequency 4 stepsPerCycle 20 switching on switchDist 8.5 cutoff 10 pairlistdist 14 margin 2 Pme on PmeGridsizeX 78 PmeGridsizeY 76 PmeGridsizeZ 82 exclude scaled1-4 1-4scaling 1.0 langevin on langevinDamping 5 langevinTemp 310 langevinHydrogen no langevinPiston on langevinPistonTarget 1.01325 langevinPistonPeriod 200 langevinPistonDecay 500 langevinPistonTemp 310 useGroupPressure yes # smaller fluctuatios useFlexibleCell no # allow dimensions to fluctuate useConstantArea no # fix shape in x-y plane binaryoutput off outputname ./N62-1/N62-2npt3a-011009 firsttimestep 22000 run 42000