
&FORCE_EVAL
   METHOD FIST
  &MM
    &FORCEFIELD
      parm_file_name ../sample_pot/water_fake.pot
      parmtype CHM
      &CHARGE
        ATOM OT
        CHARGE -0.8476
      &END CHARGE
      &CHARGE
        ATOM HT
        CHARGE 0.4238
      &END CHARGE
    &END FORCEFIELD
    &POISSON
      &EWALD
        EWALD_TYPE spme
        ALPHA .44
        GMAX 24
        O_SPLINE 6
      &END EWALD
    &END POISSON
  &END MM
  &SUBSYS
    &CELL
      ABC 24.955 24.955 24.955
    &END CELL
    &TOPOLOGY
      COORD_FILE_NAME ../sample_pdb/water_1.pdb
      COORDINATE pdb
    &END TOPOLOGY
    &COLVAR
      &DISTANCE
        ATOMS 1 2
      &END
    &END
    &COLVAR
      &DISTANCE
        ATOMS 1 3
      &END
    &END
    &COLVAR
      &ANGLE
        ATOMS 2 1 3
      &END ANGLE
    &END
  &END SUBSYS
&END FORCE_EVAL
&GLOBAL
  PROJECT H2O-restraint_1
  RUN_TYPE md
&END GLOBAL
&MOTION
  &MD
    ENSEMBLE NVE
    STEPS 10
    TIMESTEP 2.5
    TEMPERATURE 298
  &END MD
  &CONSTRAINT
    &COLLECTIVE
      MOLECULE 1
      COLVAR 1
      &RESTRAINT
          K   [kcalmol*angstrom^-2] 450.0
      &END
    &END COLLECTIVE
    &COLLECTIVE
      MOLECULE 1
      COLVAR 2
      &RESTRAINT
          K   [kcalmol*angstrom^-2] 450.0
      &END
    &END COLLECTIVE
    &COLLECTIVE
      MOLECULE 1
      COLVAR 3
      &RESTRAINT
          K   [kcalmol*rad^-2]  55.0
      &END
    &END COLLECTIVE
  &END CONSTRAINT
  &PRINT
    &RESTART
      &EACH
        MD 1
      &END
    &END
  &END
&END MOTION
