# ProtoMol configuration file - NPT simulation

# timestep parameters
firststep 0
numsteps  10000

#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 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

    # 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
          
  }
}

