The files:

water.216.equil.pdb
water.216.equil.vel.xyz

were equilibrated first with LangevinImpulse (NVT) for 50ps at a timestep of
0.1fs and a temperature of 300K.  Following this, Leapfrog (NVE) was run for
50ps at a timestep of 0.1fs and a temperature of 300k.  The configuration files
used for these tests follow:

#  -------------------------------------------------------------------------  #
#  NVE simulation
#  -------------------------------------------------------------------------  #

numSteps               500000
outputfreq             250

allEnergiesFile        water.216.energies.lf
# dcdFile                water.216.dcd
# dcdFileMinimalImage    true
# dcdFileOutputFreq      500
finPDBPosFile          water.216.fin.lf.pdb
finXYZVelFile          water.216.fin.vel.lf.xyz

psfFile                water.216.psf
parFile                water.216.par
posFile                water.216.fin.li.pdb
velFile                water.216.fin.li.vel.xyz
#  temperature            300

boundaryConditions     Periodic
cellBasisVector1       30.8927   0         0
cellBasisVector2       0         27.8485   0
cellBasisVector3       0         0         30.7217
cellorigin             0.98035  -0.08475   0.19285

cellManager            Cubic
cellsize               7
exclude                scaled1-4
firststep              0
# molVirialCalc          yes
removeAngularMomentum  0
removeLinearMomentum   0
# seed                   364187
# shadowEnergy           true
# virialCalc             yes


Integrator {

    level 0 Leapfrog {

        timestep       0.1

        force Angle,
              Bond
        # force  Dihedral,
              # Improper

        force LennardJones
            # -algorithm           NonbondedSimpleFull
            -algorithm           NonbondedCutoff
            -switchingFunction   C2
            -switchon            11
            -cutoff              13

        force Coulomb
            -algorithm           NonbondedCutoff
            -switchingFunction   C1
            -cutoff              13
            # -algorithm           NonbondedSimpleFull
            # -switchingFunction   C1
            # -cutoff              12

    }

}

# vim: set ft=sh :

#  -------------------------------------------------------------------------  #
#  NVT simulation
#  -------------------------------------------------------------------------  #

numSteps               500000
outputfreq             250

allEnergiesFile        water.216.energies.li
# dcdFile                water.216.dcd
# dcdFileMinimalImage    true
# dcdFileOutputFreq      500
finPDBPosFile          water.216.fin.li.pdb
finXYZVelFile          water.216.fin.li.vel.xyz

parFile                water.216.par
posFile                water.216.pdb
psfFile                water.216.psf
temperature            300

boundaryConditions     Periodic
# cellBasisVector1       65.672   0        0
# cellBasisVector2       0        73.484   0
# cellBasisVector3       0        0        73.484
# cellOrigin             31.24    35.144   35.142

cellManager            Cubic
cellsize               15
exclude                scaled1-4
firststep              0
# molVirialCalc          yes
removeAngularMomentum  0
removeLinearMomentum   0
# seed                   364187
# shadowEnergy           true
# virialCalc             yes


Integrator {

    level 0 LangevinImpulse {

        timestep       0.1

        temperature    300
        gamma          100

        force Angle,
              Bond
        # force  Dihedral,
              # Improper

        force LennardJones
            # -algorithm           NonbondedSimpleFull
            -algorithm           NonbondedCutoff
            -switchingFunction   C2
            -switchon            11
            -cutoff              13

        force Coulomb
            -algorithm           NonbondedCutoff
            -switchingFunction   C1
            -cutoff              13
            # -algorithm           NonbondedSimpleFull
            # -switchingFunction   C1
            # -cutoff              12

    }

}

# vim: set ft=sh :