&GLOBAL
  PRINT_LEVEL LOW
  PROJECT nh3_g4x6_excl_qm
  RUN_TYPE md
&END GLOBAL

&MOTION
  &CONSTRAINT
    CONSTRAINT_INIT T
    &G4X6
      ATOMS 1 2 3 4
      DISTANCES 1.9275 1.9275 1.9275 3.1483 3.1483 3.1483
      EXCLUDE_QM
      MOLNAME MOL01
    &END G4X6
  &END CONSTRAINT
  &MD
    ENSEMBLE NVE
    STEPS 20
    TEMPERATURE 298
    TIMESTEP 0.5
  &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/nh3.pot
    &END FORCEFIELD
    &POISSON
      &EWALD
        ALPHA .44
        EWALD_TYPE spme
        GMAX 30
        O_SPLINE 6
      &END EWALD
    &END POISSON
  &END MM
  &QMMM
    CENTER SETUP_ONLY
    ECOUPL NONE
    &CELL
      ABC 6.0 6.0 6.0
    &END CELL
    &QM_KIND H
      MM_INDEX 2 3 4
    &END QM_KIND
    &QM_KIND N
      MM_INDEX 1
    &END QM_KIND
  &END QMMM
  &SUBSYS
    &CELL
      ABC 10.0 10.0 10.0
    &END CELL
    &PRINT
      &MOLECULES
      &END MOLECULES
    &END PRINT
    &TOPOLOGY
      CONNECTIVITY MOL_SET
      COORDINATE pdb
      COORD_FILE_NAME ../sample_pdb/NH3.pdb
      &MOL_SET
        &MOLECULE
          CONNECTIVITY UPSF
          CONN_FILE_NAME ../../../Fist/sample_psf/nh3.psf
          NMOL 2
        &END MOLECULE
      &END MOL_SET
    &END TOPOLOGY
  &END SUBSYS
&END FORCE_EVAL
