&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
    &CELL
      ABC 6.0 6.0 6.0
      PERIODIC NONE
    &END CELL
    CENTER SETUP_ONLY
    ECOUPL COULOMB
    &QM_KIND H
      MM_INDEX 2 3
    &END QM_KIND
    &QM_KIND O
      MM_INDEX 1
    &END QM_KIND
    &WALLS
      WALL_SKIN [angstrom] 1.5 1.5 1.5
    &END
  &END
  &SUBSYS
    &CELL
      ABC 24.955 24.955 24.955
    &END CELL
    &COORD
 OT     2.5823489343        3.3608067323        2.0248141522   MOL1
 HT     1.7737219427        3.8256086976        1.7969317355   MOL1
 HT     2.7086102587        3.5728574276        2.8965659855   MOL1
 OT     3.4241197154        2.5562705389       -0.0309841525   MOL2
 HT     3.1983961473        2.6494193607        0.8741420330   MOL2
 HT     3.9300560476        3.2683381184       -0.0758230077   MOL2
    &END
    &TOPOLOGY
      COORD_FILE_NAME ../../../Fist/sample_pdb/water_2.pdb
      COORDINATE pdb
    &END TOPOLOGY
  &END SUBSYS
&END FORCE_EVAL
&GLOBAL
  PROJECT water_3_walls
  RUN_TYPE MD
&END GLOBAL
&MOTION
  &MD
    ENSEMBLE NVE
    STEPS 100
    TIMESTEP 1.0
    TEMPERATURE 3000
  &END MD
&END MOTION
