firststep 0
numsteps  1000


posfile examples/water_648/water648.ice.pos.pdb
psffile examples/water_648/water648.spce.psf
parfile examples/water_648/water648.spce.par
temperature 260
seed 1234

#outputfreq 1

#allenergiesfile water648.out.ice.energy
#diffusionFile   water648.out.ice.diffusion
#DCDFile         water648.out.dcd
#finXYZPosFile   water648.out.ice.fin.pos.xyz

boundaryConditions periodic
cellbasisvector1 18.37 0 0
cellbasisvector2 0 18.37 0
cellbasisvector3 0 0 18.37 0
cellorigin       0 0 0

cellManager Cubic
cellsize    5


#virialCalc yes
#molVirialCalc yes

#Integrator {
#  level 0 NPTVerlet {
#        timestep 1
#
        # target temperature
#        temperature 260.0 #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
#	-switchingFunction C2 
#	-algorithm NonbondedCutoff
#	-switchon 8.0
#        -cutoff 10
#    force CoulombEwald 

#  }
#}