firststep 0
numsteps 2000

# seed 1234

posfile argon.pdb
velfile argon.vel.pdb
psffile argon.psf
parfile argon.par
# temperature 300.0 

usecharmm28parfile yes

outputfreq 1
allenergiesfile argon.out.energies.npt

boundaryConditions Periodic
cellbasisvector1 55.3316 0 0
cellbasisvector2 0 55.3316 0
cellbasisvector3 0 0 55.3316 
cellorigin 0 0 0

cellManager Cubic
cellsize 100


Integrator {

  level 0 NPTVerlet{

        timestep 1

        # temperature 300  #  Kelvin
        temperature 143  #  Kelvin

        pressure 40      #  40 bar

        #  Units: (fs)^-1
        omegaTo 0.00244

        #  Units: (fs)^-1
        omegaTv 0.00244

        #  Units: (fs)
        tauP 1022.72

    # force Improper,
    #       Dihedral,
    #       Bond,
    #       Angle 

    force LennardJones
            -algorithm NonbondedSimpleFull
    #       -algorithm NonbondedCutoff
    #       -switchingFunction C2
    #       -switchon 0.1
    #       -cutoff 6.5

    # force Coulomb
    #       -algorithm NonbondedCutoff
    #       -switchingFunction C1
    #       -cutoff 6.5

  }

}

