&GLOBAL
  IOLEVEL MEDIUM
  PROJECT acn-conn-1
  RUN_TYPE ENERGY
  WALLTIME 600000
&END GLOBAL

&FORCE_EVAL
  METHOD QMMM
  &DFT
    BASIS_SET_FILE_NAME ../GTH_BASIS_SETS
    CHARGE 0
    MULTIPLICITY 1
    POTENTIAL_FILE_NAME ../POTENTIAL
    &MGRID
      COMMENSURATE
      CUTOFF 5
    &END MGRID
    &QS
      EPS_DEFAULT 1.0E-6
      EPS_FILTER_MATRIX 0.0E0
    &END QS
    &SCF
      EPS_SCF 1.0E-6
      IGNORE_CONVERGENCE_FAILURE
      MAX_SCF 2
      SCF_GUESS ATOMIC
      &PRINT
        &RESTART
          COMMON_ITERATION_LEVELS 0
          &EACH
            __ROOT__ 1
            MD 1
            QS_SCF 0
          &END EACH
        &END RESTART
      &END PRINT
    &END SCF
    &XC
      &XC_FUNCTIONAL PADE
      &END XC_FUNCTIONAL
    &END XC
  &END DFT
  &MM
    &FORCEFIELD
      PARMTYPE CHM
      PARM_FILE_NAME ../sample_pot/acn.pot
    &END FORCEFIELD
    &POISSON
      &EWALD
        ALPHA .44
        EWALD_TYPE SPME
        GMAX 32
        O_SPLINE 6
      &END EWALD
    &END POISSON
  &END MM
  &PROPERTIES
    &FIT_CHARGE
      COMMON_ITERATION_LEVELS 1
      FILENAME DDAPC
      &EACH
        MD 4
      &END EACH
    &END FIT_CHARGE
  &END PROPERTIES
  &QMMM
    CENTER SETUP_ONLY
    ECOUPL GAUSS
    MM_POTENTIAL_FILE_NAME ../MM_POTENTIAL
    NOCOMPATIBILITY
    USE_GEEP_LIB 2
    &CELL
      ABC [angstrom] 15.0 15.0 15.0
      PERIODIC NONE
    &END CELL
    &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
    &PERIODIC
      GMAX 0.1
      &MULTIPOLE
        EWALD_PRECISION 0.000001
        RCUT 30.0
      &END MULTIPOLE
    &END PERIODIC
    &PRINT
      &PERIODIC_INFO
      &END PERIODIC_INFO
    &END PRINT
    &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
  &END QMMM
  &SUBSYS
    &CELL
      ABC 21.43 21.43 21.43
    &END CELL
    &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
    &TOPOLOGY
      CHARGE_OCCUP
      COORDINATE pdb
      COORD_FILE_NAME ../sample_pdb/solvated_system2.pdb
      MOL_CHECK
      &DUMP_PDB
      &END DUMP_PDB
      &DUMP_PSF
      &END DUMP_PSF
      ! CONNECTIVITY GENERATE
      &GENERATE
      &END GENERATE
    &END TOPOLOGY
  &END SUBSYS
&END FORCE_EVAL
