&GLOBAL
  PROJECT water_3_full_num
  #RUN_TYPE MD
  RUN_TYPE GEO_OPT
&END GLOBAL

&MOTION
  &MD
    ENSEMBLE NVE
    STEPS 2000
    TEMPERATURE 298
    TIMESTEP 0.5
  &END MD
&END MOTION

&FORCE_EVAL
  METHOD QMMM
  &DFT
    &QS
      METHOD AM1
      &SE
        ANALYTICAL_GRADIENTS F
      &END SE
    &END QS
    &SCF
      EPS_SCF 1.0E-7
      SCF_GUESS ATOMIC
    &END SCF
    #&PRINT
    #  &AO_MATRICES
    #     DENSITY
    #  &END
    #&END
  &END DFT
  &MM
    &FORCEFIELD
      PARMTYPE CHM
      PARM_FILE_NAME ../../../Fist/sample_pot/water.pot
      &CHARGE
        ATOM OT
        CHARGE -0.8476
      &END CHARGE
      &CHARGE
        ATOM HT
        CHARGE 0.4238
      &END CHARGE
    &END FORCEFIELD
    &POISSON
      &EWALD
        ALPHA .44
        EWALD_TYPE spme
        GMAX 30
      &END EWALD
    &END POISSON
  &END MM
  &QMMM
    CENTER SETUP_ONLY
    ECOUPL COULOMB
    USE_GEEP_LIB 12
    &CELL
      ABC 6.0 6.0 6.0
    &END CELL
    &QM_KIND H
      MM_INDEX 2 3
    &END QM_KIND
    &QM_KIND O
      MM_INDEX 1
    &END QM_KIND
    #&PRINT
    # &QMMM_MATRIX
    # &END
    #&END
  &END QMMM
  &SUBSYS
    &CELL
      ABC 24.955 24.955 24.955
    &END CELL
    &COORD
      OT     3.000000     0.8     4.357097  MOL1
      HT     2.255192     0.8     4.925644  MOL1
      HT     3.808208     0.8     4.875930  MOL1
      OT     3.000000     0.8     0.909036  MOL2
      HT     3.000000     0.8     1.858503  MOL2
      HT     3.783202     0.8     0.562903  MOL2
    &END COORD
    &TOPOLOGY
      COORDINATE pdb
      COORD_FILE_NAME ../../../Fist/sample_pdb/water_2.pdb
      &DUMP_PDB
      &END DUMP_PDB
      &DUMP_PSF
      &END DUMP_PSF
    &END TOPOLOGY
  &END SUBSYS
&END FORCE_EVAL
