&GLOBAL
  PROJECT water_3_NOwalls
  RUN_TYPE MD
&END GLOBAL

&MOTION
  &MD
    ENSEMBLE NVE
    STEPS 100
    TEMPERATURE 3000
    TIMESTEP 1.0
  &END MD
&END MOTION

&FORCE_EVAL
  METHOD QMMM
  &DFT
    &QS
      METHOD AM1
      &SE
      &END SE
    &END QS
    &SCF
      SCF_GUESS ATOMIC
    &END SCF
  &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
    &CELL
      ABC 6.0 6.0 6.0
      PERIODIC NONE
    &END CELL
    &QM_KIND H
      MM_INDEX 2 3
    &END QM_KIND
    &QM_KIND O
      MM_INDEX 1
    &END QM_KIND
  &END QMMM
  &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 COORD
    &TOPOLOGY
      COORDINATE pdb
      COORD_FILE_NAME ../../../Fist/sample_pdb/water_2.pdb
    &END TOPOLOGY
  &END SUBSYS
&END FORCE_EVAL
