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
wrapAll         on
wrapNearest     on


timestep        2
nonBondedFreq   2
fullElectFrequency 4
stepsPerCycle   20
exclude         scaled1-4
1-4scaling      1.0

switching       on
switchDist      8.5
cutoff          10
pairlistdist    11.5

cellBasisVector1        78.00   00.00   00.00
cellBasisVector2        00.00   76.00   00.00
cellBasisVector3        00.00   00.00   81.00
cellOrigin 25.5 37.0 23.3
margin 5 

Pme             on
PmeGridsizeX    78 
PmeGridsizeY    76 
PmeGridsizeZ    81 

langevin                on
langevinDamping         1
langevinTemp            310
langevinHydrogen        no

langevinPiston          on
langevinPistonTarget    1.01325
langevinPistonPeriod    200
langevinPistonDecay     500
langevinPistonTemp      310

useGroupPressure        yes     # smaller fluctuatios
useFlexibleCell         yes     # allow dimensions to fluctuate independently
useConstantRatio        yes     #fix shape in x-y plane

binaryoutput    off
outputname      ./N62-1/N62-2npt

firsttimestep  22000
run 522000