&FORCE_EVAL
  METHOD QMMM
  &DFT
    &QS
      METHOD AM1
      &SE
      &END SE
    &END QS
    &SCF
      SCF_GUESS ATOMIC
    &END SCF
  &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
    CENTER SETUP_ONLY
    &CELL
      ABC 6.0 6.0 6.0
    &END CELL
    ECOUPL NONE
    &QM_KIND H
      MM_INDEX 2 3
    &END QM_KIND
    &QM_KIND O
      MM_INDEX 1
    &END QM_KIND
  &END
  &SUBSYS
    &CELL
      ABC 24.955 24.955 24.955
    &END CELL
    &TOPOLOGY
      COORD_FILE_NAME ../../../Fist/sample_pdb/water_2.pdb
      COORDINATE pdb
    &END TOPOLOGY
    &PRINT
      &MOLECULES
      &END
    &END
  &END SUBSYS
&END FORCE_EVAL
&GLOBAL
  PROJECT water_fixd_excl_mm
  RUN_TYPE MD
&END GLOBAL
&MOTION
  &CONSTRAINT
    CONSTRAINT_INIT T
    &FIXED_ATOMS
      MOLNAME WAT
      EXCLUDE_MM
    &END 
  &END
  &MD
    ENSEMBLE NVE
    STEPS 20
    TIMESTEP 0.5
    TEMPERATURE 298
  &END MD
&END MOTION
