&GLOBAL
  PROJECT H2O-32_SPME_fixed_cross_clv
  RUN_TYPE MD
&END GLOBAL

&MOTION
  &CONSTRAINT
    SHAKE_TOL 1.0E-7
    &COLLECTIVE
      COLVAR 1
      MOLECULE 1
      &RESTRAINT
        K 0.05
      &END RESTRAINT
    &END COLLECTIVE
    &COLLECTIVE
      COLVAR 2
      MOLECULE 1
      &RESTRAINT
        K 0.05
      &END RESTRAINT
    &END COLLECTIVE
    &COLLECTIVE
      COLVAR 3
      MOLECULE 1
      &RESTRAINT
        K 0.05
      &END RESTRAINT
    &END COLLECTIVE
  &END CONSTRAINT
  &MD
    ENSEMBLE NVT
    STEPS 100
    TEMPERATURE 300.0
    TIMESTEP 1.0
    &PRINT
      &CENTER_OF_MASS OFF
      &END CENTER_OF_MASS
      &PROGRAM_RUN_INFO
        &EACH
          MD 100
        &END EACH
      &END PROGRAM_RUN_INFO
    &END PRINT
    &THERMOSTAT
      &NOSE
        LENGTH 3
        TIMECON 10
        YOSHIDA 3
      &END NOSE
    &END THERMOSTAT
  &END MD
  &PRINT
    &RESTART OFF
    &END RESTART
    &RESTART_HISTORY OFF
    &END RESTART_HISTORY
    &TRAJECTORY
    &END TRAJECTORY
    &VELOCITIES OFF
    &END VELOCITIES
  &END PRINT
&END MOTION

&FORCE_EVAL
  METHOD Fist
  &MM
    &FORCEFIELD
      &BEND
        ATOMS H O H
        K 0.
        THETA0 1.8
      &END BEND
      &BOND
        ATOMS O H
        K 0.
        R0 1.8
      &END BOND
      &CHARGE
        ATOM O
        CHARGE -0.8476
      &END CHARGE
      &CHARGE
        ATOM H
        CHARGE 0.4238
      &END CHARGE
      &NONBONDED
        &LENNARD-JONES
          ATOMS O O
          EPSILON 78.198
          RCUT 11.4
          SIGMA 3.166
        &END LENNARD-JONES
        &LENNARD-JONES
          ATOMS O H
          EPSILON 0.0
          RCUT 11.4
          SIGMA 3.6705
        &END LENNARD-JONES
        &LENNARD-JONES
          ATOMS H H
          EPSILON 0.0
          RCUT 11.4
          SIGMA 3.30523
        &END LENNARD-JONES
      &END NONBONDED
    &END FORCEFIELD
    &POISSON
      &EWALD
        ALPHA .5
        EWALD_TYPE spme
        GMAX 20
        O_SPLINE 6
      &END EWALD
    &END POISSON
    &PRINT
      &DIPOLE OFF
      &END DIPOLE
      &PROGRAM_RUN_INFO OFF
      &END PROGRAM_RUN_INFO
    &END PRINT
  &END MM
  &SUBSYS
    &CELL
      ABC 9.865 9.865 9.865
    &END CELL
    &COLVAR
      &XYZ_OUTERDIAG
        ATOMS 1 2
        COMPONENT_A X
        COMPONENT_B X
      &END XYZ_OUTERDIAG
    &END COLVAR
    &COLVAR
      &XYZ_OUTERDIAG
        ATOMS 2 3
        COMPONENT_A Y
        COMPONENT_B X
      &END XYZ_OUTERDIAG
    &END COLVAR
    &COLVAR
      &XYZ_OUTERDIAG
        ATOMS 3 1
        COMPONENT_A Z
        COMPONENT_B Y
      &END XYZ_OUTERDIAG
    &END COLVAR
    &COORD
      O                  -4.583   5.333   1.560   FIX
      H                  -3.777   5.331   0.943   FIX
      H                  -5.081   4.589   1.176   FIX
    &END COORD
  &END SUBSYS
&END FORCE_EVAL
