&GLOBAL
  PROJECT mol_CSVR_gen2
  RUN_TYPE MD
&END GLOBAL

&MOTION
  &CONSTRAINT
    &G3X3
      ATOMS 1 2 3
      DISTANCES 1.8897268 1.8897268 3.0859239
      MOLNAME MOL02
    &END G3X3
  &END CONSTRAINT
  &MD
    ENSEMBLE NVT
    STEPS 10
    TEMPERATURE 300.0
    TIMESTEP 1.0
    &THERMOSTAT
      REGION DEFINED
      TYPE CSVR
      &CSVR
        TIMECON 100.
      &END CSVR
      &DEFINE_REGION
        QM_SUBSYS MOLECULAR
      &END DEFINE_REGION
    &END THERMOSTAT
  &END MD
  &PRINT
    &RESTART
    &END RESTART
    &TRAJECTORY OFF
    &END TRAJECTORY
    &VELOCITIES OFF
    &END VELOCITIES
  &END PRINT
&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 ../sample_pot/mol.pot
      &SPLINE
        EMAX_SPLINE 100.0
      &END SPLINE
    &END FORCEFIELD
    &POISSON
      &EWALD
        ALPHA .44
        EWALD_TYPE spme
        GMAX 25 25 25
        NS_MAX 50
      &END EWALD
    &END POISSON
  &END MM
  &QMMM
    ECOUPL NONE
    &CELL
      ABC 10.0 10.0 10.0
    &END CELL
    &LINK
      ALPHA 1.50
      FIST_SCALE_FACTOR 0.0
      LINK_TYPE IMOMM
      MM_INDEX 21
      QM_INDEX 24
    &END LINK
    &QM_KIND C
      MM_INDEX 33 31 29 27 25 24
    &END QM_KIND
    &QM_KIND H
      MM_INDEX 34 32 30 28 26
    &END QM_KIND
  &END QMMM
  &SUBSYS
    &CELL
      ABC 44.6753930 50.3729150 41.3744810
    &END CELL
    &TOPOLOGY
      CONNECTIVITY PSF
      CONN_FILE_NAME ../sample_psf/mol.psf
      COORDINATE pdb
      COORD_FILE_NAME ../sample_pdb/mol.pdb
    &END TOPOLOGY
  &END SUBSYS
&END FORCE_EVAL
