firststep 0
numsteps  1000


posfile water648.ice.pos.xyz
psffile water648.spce.psf
parfile water648.spce.par
temperature 260
seed 1234

outputfreq 1

allenergiesfile water648.out.ice.energy
diffusionFile   water648.out.ice.diffusion
DCDFile         water648.out.dcd
finXYZPosFile   water648.out.ice.fin.pos.xyz

boundaryConditions periodic
cellbasisvector1 18.37 0 0
cellbasisvector2 0 18.37 0
cellbasisvector3 0 0 18.37 0
cellorigin       0 0 0

cellManager Cubic
cellsize    5


virialCalc yes
molVirialCalc yes

Integrator {
  level 0 NPTVerlet {
        timestep 1

        # target temperature
        temperature 260.0 #K

        # target pressure
        pressure    1.0   #bar

        # thermostat frequency [1/fs]
        # NOTE: The smaller omegaTo is, the less temperature control
        omegaTo     0.005

        # volume thermostat frequency [1/fs]
        # NOTE: The smaller omegaTv is, the less temperature control
        omegaTv     0.002
   
        # barostat time period [fs]
        # NOTE: The larger tauP is, the less pressure control
        tauP        500.0

    force Bond 
    force Angle 
    force LennardJones
	-switchingFunction C2 
	-algorithm NonbondedCutoff
	-switchon 8.0
        -cutoff 10
    force CoulombEwald 

  }
}
