&GLOBAL
  PRINT_LEVEL LOW
  PROJECT zwitt
  RUN_TYPE MD
&END GLOBAL

&MOTION
  &MD
    ENSEMBLE NVE
    STEPS 5
    TEMPERATURE 300
    TIMESTEP 0.5
  &END MD
  &PRINT
    &TRAJECTORY
      ADD_LAST NO
    &END TRAJECTORY
    &VELOCITIES OFF
    &END VELOCITIES
  &END PRINT
&END MOTION

&FORCE_EVAL
  METHOD QMMM
  &DFT
    &QS
      EXTRAPOLATION USE_PREV_WF
      METHOD AM1
      &SE
      &END SE
    &END QS
    &SCF
      EPS_SCF 1.0E-6
      MAX_SCF 50
      SCF_GUESS ATOMIC
      &OT
        MINIMIZER CG
        PRECONDITIONER NONE
      &END OT
      &OUTER_SCF
        EPS_SCF 1.0E-6
        MAX_SCF 5
      &END OUTER_SCF
    &END SCF
  &END DFT
  &MM
    &FORCEFIELD
      PARMTYPE CHM
      PARM_FILE_NAME ../sample_pot/zwitt.pot
    &END FORCEFIELD
    &POISSON
      &EWALD
        ALPHA .4
        EWALD_TYPE spme
        GMAX 60
      &END EWALD
    &END POISSON
  &END MM
  &QMMM
    CENTER SETUP_ONLY
    ECOUPL COULOMB
    &CELL
      ABC 15.0 15.0 15.0
    &END CELL
    &MM_KIND H1
      RADIUS 0.44
    &END MM_KIND
    &MM_KIND H2
      RADIUS 0.44
    &END MM_KIND
    &MM_KIND O
      RADIUS 0.78
    &END MM_KIND
    &QM_KIND H
      MM_INDEX 2 3 4 7
    &END QM_KIND
    &QM_KIND O
      MM_INDEX 8
    &END QM_KIND
    &QM_KIND N
      MM_INDEX 1 6
    &END QM_KIND
    &QM_KIND C
      MM_INDEX 5
    &END QM_KIND
  &END QMMM
  &SUBSYS
    &CELL
      ABC 50.0 50.0 50.0
    &END CELL
    &TOPOLOGY
      CONNECTIVITY PSF
      CONN_FILE ../sample_psf/zwitt.psf
      COORDINATE PDB
      COORD_FILE_NAME ../sample_pdb/zwitt.pdb
    &END TOPOLOGY
  &END SUBSYS
&END FORCE_EVAL
