Template_PM7

&FORCE_EVAL
  METHOD QMMM

  &DFT
   CHARGE -1
    &QS
      METHOD PM6
      &SE
        ANALYTICAL_GRADIENTS T
      &END SE
    &END QS
    &SCF
      SCF_GUESS ATOMIC
    &END SCF

  &END DFT

  &MM
    &FORCEFIELD
      &SPLINE
       EMAX_SPLINE 10.0
       RCUT_NB 10.
      &END
      parm_file_name ../topoledit
      parmtype AMBER
      VDW_SCALE14 0.5
      EI_SCALE14  0.8333333
    &END FORCEFIELD
    &POISSON
      &EWALD
        EWALD_TYPE spme
        ALPHA .24
        GMAX 146  95  131
        RCUT 10.
        O_SPLINE 6
      &END EWALD
    &END POISSON
  &END MM

  &QMMM
    USE_GEEP_LIB 10
    &CELL
      ABC 21. 21. 21.
      PERIODIC NONE
    &END CELL
    &INTERPOLATOR
      EPS_R 1.0e-14
      EPS_X 1.0e-14
      MAXITER 200
    &END INTERPOLATOR


    &QM_KIND C
  MM_INDEX   3852 
  MM_INDEX   3850
  MM_INDEX   3856
  MM_INDEX   3851
  MM_INDEX   3847
  MM_INDEX   3848
  MM_INDEX   3849
  MM_INDEX   3853
  MM_INDEX   2535
  MM_INDEX   2989
  MM_INDEX   2992
  MM_INDEX   2986
  MM_INDEX   1908
    &END QM_KIND
    &QM_KIND N
  MM_INDEX   2991
  MM_INDEX   2987
    &END QM_KIND
    &QM_KIND O
  MM_INDEX   1911
  MM_INDEX   3854
  MM_INDEX   3855
  MM_INDEX   2536
  MM_INDEX   2537
    &END QM_KIND
    &QM_KIND H
  MM_INDEX   2990
  MM_INDEX   2988
  MM_INDEX   2993
  MM_INDEX   1912
  MM_INDEX   1910
  MM_INDEX   1909
  MM_INDEX   3930
  MM_INDEX   3931
  MM_INDEX   3929
  MM_INDEX   3928
  MM_INDEX   3932
  MM_INDEX   3933
    &END QM_KIND

    &LINK
      ALPHA 1.40
      LINK_TYPE IMOMM
      MM_INDEX 1906
      QM_INDEX 1909
      RADIUS 0.80
    &END LINK
    &LINK
      ALPHA 1.40
      LINK_TYPE IMOMM
      MM_INDEX 2532
      QM_INDEX 2535
      RADIUS 0.80
    &END LINK
    &LINK
      ALPHA 1.40
      LINK_TYPE IMOMM
      MM_INDEX 2983
      QM_INDEX 2986
      RADIUS 0.80
    &END LINK
    &LINK
      ALPHA 1.40
      LINK_TYPE IMOMM
      MM_INDEX 3857
      QM_INDEX 3856
      RADIUS 0.80
    &END LINK
    &LINK
      ALPHA 1.40
      LINK_TYPE IMOMM
      MM_INDEX 3845
      QM_INDEX 3847
      RADIUS 0.80
    &END LINK

  &END QMMM

  &SUBSYS
    &CELL
      ABC 84.085   83.518  83.804
      PERIODIC XYZ
    &END CELL
    &TOPOLOGY
      CONN_FILE_NAME ../topoledit
      CONNECTIVITY AMBER
      COORD_FILE_NAME coordfiledit 
      COORDINATE PDB
      PARA_RES .FALSE.
      &DUMP_PDB
      &END
    &END TOPOLOGY
    &KIND NA+
     ELEMENT Na
    &END KIND
    &KIND Cl-
     ELEMENT Cl
    &END KIND

    &KIND C
      BASIS_SET DZVP-MOLOPT-SR-GTH
      POTENTIAL GTH-BLYP-q4
    &END KIND
    &KIND N
      BASIS_SET DZVP-MOLOPT-SR-GTH
      POTENTIAL GTH-BLYP-q5
    &END KIND
    &KIND O
      BASIS_SET DZVP-MOLOPT-SR-GTH
      POTENTIAL GTH-BLYP-q6
    &END KIND
    &KIND H
      BASIS_SET DZVP-MOLOPT-SR-GTH
      POTENTIAL GTH-BLYP-q1
    &END KIND

    &COLVAR
      &DISTANCE_FUNCTION
        ATOMS 3854 3852 3852 1911
	COEFFICIENT -1.0
      &END
    &END 

  &END SUBSYS
&END FORCE_EVAL

&GLOBAL
  PRINT_LEVEL LOW
  PROJECT nametoedit
  RUN_TYPE MD
  PREFERRED_FFT_LIBRARY FFTSG
&END GLOBAL

&MOTION

  &MD
   ENSEMBLE NVT
   STEPS 9000
   TIMESTEP 0.5
   TEMPERATURE 300.0
   &THERMOSTAT
    TYPE CSVR
     REGION DEFINED
     &DEFINE_REGION
       MM_SUBSYS ATOMIC
     &END
     &DEFINE_REGION
       QM_SUBSYS ATOMIC
     &END
    &CSVR
      TIMECON 50
     &END
    &END
   &END MD

  &PRINT
   &TRAJECTORY
    FORMAT XMOL
    &EACH
     MD 10
    &END
   &END TRAJECTORY
   &RESTART
    &EACH
     MD 100
    &END
    ADD_LAST NUMERIC
   &END RESTART
   &FORCES OFF
    &EACH
     MD 100
    &END
    ADD_LAST NUMERIC
   &END
   &VELOCITIES OFF
   &END
  &END PRINT

   &FREE_ENERGY
     &METADYN
       LANGEVIN  F
       DO_HILLS  F
       LAGRANGE  F
       NT_HILLS  1
       WW     0.
       TEMPERATURE 1000
       &METAVAR
         SCALE   1.
         COLVAR  1
       &END METAVAR
       &PRINT
         &COLVAR
           COMMON_ITERATION_LEVELS  3
           &EACH
             MD  10
           &END EACH
         &END COLVAR
       &END PRINT
     &END METADYN
   &END FREE_ENERGY

  &CONSTRAINT
    &COLLECTIVE
      COLVAR 1
      INTERMOLECULAR
      TARGET     cvvaltoedit 
      &RESTRAINT
        K 	constantktoedit
      &END
    &END COLLECTIVE
  &END

&END MOTION

!&EXT_RESTART
!  RESTART_FILE_NAME NAME.restart
!  RESTART_THERMOSTAT .FALSE.
&END