&FORCE_EVAL
  METHOD QMMM
  &DFT
    &QS
      METHOD AM1
      &SE
        ANALYTICAL_GRADIENTS F
      &END SE
    &END QS
    &SCF
      SCF_GUESS ATOMIC
      EPS_SCF 1.0E-7
    &END SCF
    #&PRINT
    #  &AO_MATRICES
    #     DENSITY
    #  &END
    #&END
  &END DFT
  &MM
    &FORCEFIELD
      parm_file_name ../../../Fist/sample_pot/water.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 30
      &END EWALD
    &END POISSON
  &END MM
  &QMMM
    &CELL
      ABC 6.0 6.0 6.0
    &END CELL
    CENTER SETUP_ONLY
    USE_GEEP_LIB 12
    ECOUPL COULOMB
    &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
  &SUBSYS
    &CELL
      ABC 24.955 24.955 24.955
    &END CELL
    &TOPOLOGY
      COORD_FILE_NAME ../../../Fist/sample_pdb/water_2.pdb
      COORDINATE pdb
      &DUMP_PSF
      &END
      &DUMP_PDB
      &END
    &END TOPOLOGY
    &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
  &END SUBSYS
&END FORCE_EVAL
&GLOBAL
  PROJECT water_3_full_num
  #RUN_TYPE MD
  RUN_TYPE GEO_OPT
&END GLOBAL
&MOTION
  &MD
    ENSEMBLE NVE
    STEPS 2000
    TIMESTEP 0.5
    TEMPERATURE 298
  &END MD
&END MOTION
