# ProtoMol configuration file - NPT simulation

# timestep parameters
firststep 0
numsteps  10000

exclude scaled1-4

#Simulation input files
velfile water216.new.vel.pdb
posfile water216.new.pos.pdb
psffile water216.psf

# forcefield
parfile water216.par

# Simulation cell dimensions
cellbasisvector1 18.4244 0 0
cellbasisvector2 0 18.4244 0
cellbasisvector3 0 0 18.4244
cellorigin       0 0 0

#pairlist size
cellManager Cubic
cellsize    9.0

# outputfiles
outputfreq 100
finpdbposfile   water216.out.coor.pdb
finpdbvelfile   water216.out.vel.pdb
allenergiesfile water216.out.energies

#boundaryConditions
boundaryConditions Periodic

Integrator {

    level 0 NPTVerlet {

        timestep 1

        # target temperature
	temperature 300.0 #K

        # target pressure
	pressure    1.0   #bar

	# 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           50.0

        # 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           100.0

        # 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           250.0

        # bonded forces
        force Improper
        force Dihedral
        force Bond
        force Angle

        # van der Waals force
        force LennardJones
              -algorithm NonbondedCutoff
              -switchingFunction C2
              -switchon 8.0
              -cutoff 9.0

        # electrostatics
        force Coulomb
              -algorithm PMEwald -real -reciprocal -correction
              -interpolation BSpline
              -gridsize 32 32 32
              -cutoff   9.0

    }

}