&GLOBAL
  PRINT_LEVEL MEDIUM
  PROJECT H2O-qmmm-gauss-3
  RUN_TYPE md
&END GLOBAL

&MOTION
  &MD
    ENSEMBLE NVE
    STEPS 2
    TEMPERATURE 298
    TIMESTEP 0.5
  &END MD
&END MOTION

&FORCE_EVAL
  METHOD QMMM
  &DFT
    BASIS_SET_FILE_NAME ../GTH_BASIS_SETS
    POTENTIAL_FILE_NAME ../POTENTIAL
    &MGRID
      COMMENSURATE
      CUTOFF 50
    &END MGRID
    &QS
    &END QS
    &SCF
      SCF_GUESS atomic
    &END SCF
    &XC
      &XC_FUNCTIONAL pade
      &END XC_FUNCTIONAL
    &END XC
  &END DFT
  &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 -0.8080
      &END CHARGE
      &CHARGE
        ATOM H
        CHARGE 0.4040
      &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 .44
        EWALD_TYPE spme
        GMAX 64
        O_SPLINE 6
      &END EWALD
    &END POISSON
  &END MM
  &QMMM
    ECOUPL GAUSS
    MM_POTENTIAL_FILE_NAME ../MM_POTENTIAL
    NOCOMPATIBILITY
    &CELL
      ABC 6.0 6.0 6.0
    &END CELL
    &INTERPOLATOR
      EPS_R 1.0e-14
      EPS_X 1.0e-14
      MAXITER 100
    &END INTERPOLATOR
    &MM_KIND H
      RADIUS 0.44
    &END MM_KIND
    &MM_KIND O
      RADIUS 0.78
    &END MM_KIND
    &QM_KIND H
      MM_INDEX 2 3
    &END QM_KIND
    &QM_KIND O
      MM_INDEX 1
    &END QM_KIND
    #
    # QM_KINDS
    #
    #
    # MM_KINDS
    #
    #
  &END QMMM
  &SUBSYS
    &CELL
      ABC 24.955 24.955 24.955
    &END CELL
    &COORD
      O     0.000000     0.000000     0.000000   H2O1
      H     0.000000     0.000000     0.950000   H2O1
      H     0.895669     0.000000    -0.316667   H2O1
      O    -2.987344     0.000000    -0.275275   H2O2
      H    -3.160937     0.000000     0.658730   H2O2
      H    -3.810068     0.000000    -0.750275   H2O2
      O    -1.255276     0.000000    -2.724753   H2O3
      H    -1.977352     0.000000    -3.342092   H2O3
      H    -0.432552     0.000000    -3.199753   H2O3
    &END COORD
    &KIND H
      BASIS_SET SZV-GTH
      POTENTIAL GTH-PADE-q1
    &END KIND
    &KIND O
      BASIS_SET SZV-GTH
      POTENTIAL GTH-PADE-q6
    &END KIND
    &TOPOLOGY
    &END TOPOLOGY
  &END SUBSYS
&END FORCE_EVAL
