&GLOBAL
  PRINT_LEVEL MEDIUM
  PROJECT H2O-qmmm-gauss-force_mixing-1
  RUN_TYPE MD
&END GLOBAL

&MOTION
  &MD
    ENSEMBLE REFTRAJ
    STEPS 12
    &REFTRAJ
      EVAL ENERGY
      TRAJ_FILE_NAME ../sample_xyz/5H2O_adaptive.xyz
    &END REFTRAJ
  &END MD
  &PRINT
    &RESTART
    &END RESTART
  &END PRINT
&END MOTION

&FORCE_EVAL
  METHOD QMMM
  &DFT
    BASIS_SET_FILE_NAME ../BASIS_SET
    POTENTIAL_FILE_NAME ../POTENTIAL
    &MGRID
      COMMENSURATE
      CUTOFF 50
    &END MGRID
    &QS
    &END QS
    &SCF
      IGNORE_CONVERGENCE_FAILURE
      SCF_GUESS atomic
    &END SCF
    &XC
      &XC_FUNCTIONAL pade
      &END XC_FUNCTIONAL
    &END XC
  &END DFT
  &MM
    &FORCEFIELD
      PARMTYPE CHM
      PARM_FILE_NAME ../sample_pot/5H2O.pot
      &SPLINE
        RCUT_NB 5.2917720830
      &END SPLINE
    &END FORCEFIELD
    &POISSON
      &EWALD
        ALPHA .44
        EWALD_TYPE spme
        GMAX 64
        O_SPLINE 6
      &END EWALD
    &END POISSON
  &END MM
  &PRINT
    &FORCES
    &END FORCES
  &END PRINT
  &QMMM
    # NOCENTER0
    # NOCENTER
    CENTER_TYPE PBC_AWARE_MAX_MINUS_MIN
    ECOUPL GAUSS
    MM_POTENTIAL_FILE_NAME ../MM_POTENTIAL
    NOCOMPATIBILITY
    USE_GEEP_LIB 6
    &CELL
      ABC 17.0 7.0 7.0
    &END CELL
    # Noam's new section
    &FORCE_MIXING
      QM_KIND_ELEMENT_MAPPING H H
      QM_KIND_ELEMENT_MAPPING O O
      R_BUF 2.5 3.5
      R_CORE 2.5 3.5
      R_QM 2.5 3.5
      #      &RESTART_INFO
      #  INDICES 1 2 3 4 5 6
      #  LABELS 10 10 10 8 8 8
      #      &END RESTART_INFO
    &END FORCE_MIXING
    # core list
    &QM_KIND H
      MM_INDEX 2 3
    &END QM_KIND
    &QM_KIND O
      MM_INDEX 1
    &END QM_KIND
    #
    # QM_KINDS
    #
  &END QMMM
  &SUBSYS
    &CELL
      ABC 20.00 20.00 20.00
      PERIODIC XYZ
    &END CELL
    &KIND H
      BASIS_SET DZVP-GTH-BLYP
      POTENTIAL GTH-BLYP-q1
    &END KIND
    &KIND O
      BASIS_SET DZVP-GTH-BLYP
      POTENTIAL GTH-BLYP-q6
    &END KIND
    &PRINT
      #      &ATOMIC_COORDINATES
      #      &END ATOMIC_COORDINATES
      #      &CELL
      #      &END CELL
    &END PRINT
    &TOPOLOGY
      CONNECTIVITY UPSF
      CONN_FILE_NAME ../sample_psf/5H2O.psf
      COORDINATE pdb
      COORD_FILE_NAME ../sample_pdb/5H2O.pdb
    &END TOPOLOGY
  &END SUBSYS
&END FORCE_EVAL
