firststep 0
numsteps  1000

exclude scaled1-4

posfile water648.fluid.pos.xyz
psffile water648.spce.psf
parfile water648.spce.par
temperature 310
seed 1234

outputfreq 10
allenergiesfile water648.out.fluid.energy
finXYZPosFile   water648.out.fluid.fin.pos.xyz

boundaryConditions periodic
cellbasisvector1 18.6259267382819 0 0
cellbasisvector2 0 18.6259267382819 0
cellbasisvector3 0 0 18.6259267382819
cellorigin       0 0 0

cellManager Cubic
cellsize    5.0

virialCalc    yes
molVirialCalc yes

Integrator {
  level 0 NPTVerlet {
        timestep 1

        # target temperature [K]
	temperature    310.0

	# thermostat time period [fs]
        # NOTE: The smaller tauT is, the stronger the temperature control
        # If tauT is too small (~ 1 fs) the simulation can become unstable
        tauT           200.0

        # target pressure [bar]
	pressure       1.0

        # volume thermostat time period [fs]
        # NOTE: The smaller tauV is, the stronger the temperature control on the barostat
        # If tauV is too small the simulation can become unstable
        tauV           350.0

        # barostat time period [fs]
        # NOTE: The smaller tauP is, the stronger the pressure control
        # If tauV is too small the simulation can become unstable
        tauP           500.0

    force Bond 
    force Angle 
    force LennardJones Coulomb 
	-switchingFunction C2 
	-switchingFunction Shift 
	-algorithm NonbondedCutoff
	-switchon 0.1
        -cutoff 10.0

  }
}