&FORCE_EVAL
  METHOD QMMM
  &DFT
    BASIS_SET_FILE_NAME ../GTH_BASIS_SETS
    CHARGE 0
    MULTIPLICITY 1
   
    POTENTIAL_FILE_NAME ../POTENTIAL
    &MGRID
      CUTOFF 5
      COMMENSURATE
    &END MGRID
    &QS
      EPS_DEFAULT 1.0E-6
      EPS_FILTER_MATRIX 0.0E0
      MAP_CONSISTENT
    &END QS
    &SCF
      SCF_GUESS ATOMIC
      MAX_SCF 2
      EPS_SCF 1.0E-6
      &PRINT 
         &RESTART
            &EACH 
              __ROOT__ 1 
              MD       1 
              QS_SCF   0
            &END
            COMMON_ITERATION_LEVELS 0
         &END
      &END
    &END SCF
    &XC
      &XC_FUNCTIONAL PADE
      &END XC_FUNCTIONAL
    &END XC
  &END DFT
  &MM
    &FORCEFIELD
       PARM_FILE_NAME ../sample_pot/acn.pot
       PARMTYPE CHM
    &END FORCEFIELD
    &POISSON
      &EWALD
        EWALD_TYPE SPME
        ALPHA .44
        GMAX 32
        O_SPLINE 6
      &END EWALD
    &END POISSON
  &END MM
  &QMMM
    MM_POTENTIAL_FILE_NAME ../MM_POTENTIAL
    &CELL
     ABC [angstrom] 15.0 15.0 15.0
     PERIODIC NONE
    &END CELL
    ECOUPL GAUSS
    NOCOMPATIBILITY
    CENTER SETUP_ONLY
    USE_GEEP_LIB 2
    &MM_KIND HC
      RADIUS 0.54
    &END MM_KIND
    &MM_KIND YC
      RADIUS 0.73
    &END MM_KIND
    &MM_KIND YN
      RADIUS 0.73
    &END MM_KIND
    &MM_KIND CT
      RADIUS 0.73
    &END MM_KIND
&QM_KIND Ru
   MM_INDEX 595
&END QM_KIND
&QM_KIND C
   MM_INDEX 571
   MM_INDEX 572
   MM_INDEX 573
   MM_INDEX 574
   MM_INDEX 575
   MM_INDEX 576
   MM_INDEX 577
   MM_INDEX 578
   MM_INDEX 579
   MM_INDEX 580
   MM_INDEX 583
   MM_INDEX 584
   MM_INDEX 585
   MM_INDEX 586
   MM_INDEX 587
   MM_INDEX 588
   MM_INDEX 589
   MM_INDEX 590
   MM_INDEX 591
   MM_INDEX 592
   MM_INDEX 596
   MM_INDEX 598
&END QM_KIND
&QM_KIND N
   MM_INDEX 581
   MM_INDEX 582
   MM_INDEX 593
   MM_INDEX 594
   MM_INDEX 597
   MM_INDEX 599
&END QM_KIND
&QM_KIND H
   MM_INDEX 600
   MM_INDEX 601
   MM_INDEX 602
   MM_INDEX 603
   MM_INDEX 604
   MM_INDEX 605
   MM_INDEX 606
   MM_INDEX 607
   MM_INDEX 608
   MM_INDEX 609
   MM_INDEX 610
   MM_INDEX 611
   MM_INDEX 612
   MM_INDEX 613
   MM_INDEX 614
   MM_INDEX 615
&END QM_KIND
    &PERIODIC
      GMAX 0.1
      &MULTIPOLE
       RCUT 30.0
       EWALD_PRECISION 0.000001
      &END
    &END
    &PRINT
      &PERIODIC_INFO
      &END
    &END
  &END QMMM
  &PROPERTIES
   &FIT_CHARGE
      FILENAME DDAPC
      COMMON_ITERATION_LEVELS 1
      &EACH
        MD 4
      &END
   &END FIT_CHARGE
  &END
   &SUBSYS
    &CELL
      ABC 21.43 21.43 21.43
    &END CELL
    &TOPOLOGY
      CHARGE_OCCUP
      ! CONNECTIVITY GENERATE
      &GENERATE
      &END
      &DUMP_PDB
      &END
      &DUMP_PSF
      &END
      MOL_CHECK
      COORD_FILE_NAME ../sample_pdb/solvated_system2.pdb
      COORDINATE pdb
    &END TOPOLOGY
    &KIND H
      BASIS_SET TZV2P-GTH
      POTENTIAL GTH-PBE-q1
    &END KIND
    &KIND C
      BASIS_SET TZV2P-GTH
      POTENTIAL GTH-PBE-q4
    &END KIND
    &KIND N
      BASIS_SET TZV2P-GTH
      POTENTIAL GTH-PBE-q5
    &END KIND
    &KIND O
      BASIS_SET TZV2P-GTH
      POTENTIAL GTH-PBE-q6
    &END KIND
    &KIND Cl
      BASIS_SET TZV2P-GTH
      POTENTIAL GTH-PBE-q7
    &END KIND
    &KIND Ru
      BASIS_SET DZV-GTH
      POTENTIAL GTH-PADE-q16
    &END KIND
  &END SUBSYS
&END FORCE_EVAL
&GLOBAL
  PROJECT acn-conn-1
  WALLTIME 600000
  RUN_TYPE ENERGY
  IOLEVEL MEDIUM
&END GLOBAL
