# ProtoMol configuration file - NPT simulation

# timestep parameters
firststep 0
numsteps  10000

#Simulation input files
velfile examples/water_216/water216.new.vel.pdb
posfile examples/water_216/water216.new.pos.pdb
psffile examples/water_216/water216.psf

# forcefield
parfile examples/water_216/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
          
#  }
#}