
&FORCE_EVAL
  STRESS_TENSOR ANALYTICAL
  METHOD FIST
  &MM
    &FORCEFIELD
      &BEND
        ATOMS H O H
        K 0.
        THETA0 1.8
      &END BEND
      &BOND
        ATOMS O H
        K 0.0
        R0 0.0
      &END BOND
      &CHARGE
        ATOM O
        CHARGE -0.7699784
      &END CHARGE
      &CHARGE
        ATOM H
        CHARGE 0.3849892
      &END CHARGE
      &NONBONDED
        &IPBV
          atoms O O
          RCUT 7.8
        &END IPBV
        &IPBV
          atoms H O
          RCUT 7.8
        &END IPBV
        &IPBV
          atoms H H
          RCUT 7.8
        &END IPBV
      &END NONBONDED
    &END FORCEFIELD
    &POISSON
      &EWALD
        EWALD_TYPE spme
        ALPHA .44
        GMAX 25
        O_SPLINE 4
      &END EWALD
    &END POISSON
  &END MM
  &SUBSYS
    &CELL
      ABC 24.955 24.955 24.955
    &END CELL
    &TOPOLOGY
      CONN_FILE_NAME sample_psf/ipbv.psf
      CONNECTIVITY UPSF
      COORD_FILE_NAME sample_pdb/ipbv.pdb
      COORDINATE pdb
    &END TOPOLOGY
  &END SUBSYS
&END FORCE_EVAL
&GLOBAL

  PROJECT IPBV
  RUN_TYPE MD
&END GLOBAL
&MOTION
  &CONSTRAINT
    &G3X3
      DISTANCES 1.87366 1.87366 2.982877
      MOLECULE 1
      ATOMS 1 2 3
    &END G3X3
  &END CONSTRAINT
  &MD
    ENSEMBLE NPT_I
    STEPS 3000
    TIMESTEP 2.5
    TEMPERATURE 298
    &BAROSTAT
      PRESSURE 0.
      TIMECON 1000
    &END BAROSTAT
    &THERMOSTAT
      REGION MOLECULE
      &NOSE
        LENGTH 3
        YOSHIDA 3
        TIMECON 1000
        MTS 2
      &END NOSE
    &END
  &END MD
&END MOTION
