firststep 0
numsteps  1000

posfile examples/water_648/water648.fluid.pos.pdb
psffile examples/water_648/water648.spce.psf
parfile examples/water_648/water648.spce.par
temperature 310
seed 1234

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
#        temperature 310.0 #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

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

#  }
#}