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 19.1867 0 0
cellbasisvector2 0 19.1867 0
cellbasisvector3 0 0 19.1867 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

	thermal 1e-2
    force Bond 
    force Angle 
    force LennardJones
	-switchingFunction C2 
	-algorithm NonbondedCutoff
	-switchon 8.0
        -cutoff 10
    force CoulombEwald 

  }
}
