#CPQA DEPENDS he32_only.inp

&GLOBAL
  PROJECT_NAME               he32_only_worm_restart
  RUN_TYPE                   PINT
  PRINT_LEVEL                low
&END GLOBAL

&MOTION
  &PINT
    NUM_STEPS                1
    &HELIUM
      HELIUM_ONLY
      POTENTIAL_FILE_NAME    lj-test-pot.dat
      NATOMS                32
      NBEADS                25
      NUM_ENV                2
      INOROT                40
      IROT                  20
      PERIODIC               T
      CELL_SHAPE             OCTAHEDRON
      SAMPLING_METHOD        WORM
      &WORM
         CENTROID_DRMAX       0.2
         STAGING_L            5
         ALLOW_OPEN           T
         OPEN_CLOSE_SCALE     10.0
         SHOW_STATISTICS      T
         CENTROID_WEIGHT      5
         STAGING_WEIGHT       10
         OPEN_CLOSE_WEIGHT    20
         HEAD_TAIL_WEIGHT     10
         CRAWL_WEIGHT         10
         CRAWL_REPETITION     2
         SWAP_WEIGHT          100
       &END WORM
    &END HELIUM
  &END PINT
&END MOTION

&FORCE_EVAL
  METHOD  FIST
  &MM
    &POISSON
      &EWALD
        GMAX 25
      &END EWALD
    &END POISSON
    &FORCEFIELD
      PARM_FILE_NAME         ../../Fist/sample_pot/water.pot
      PARMTYPE               CHM
      &CHARGE
        ATOM    OT
        CHARGE -0.8476
      &END CHARGE
      &CHARGE
        ATOM    HT
        CHARGE  0.4238
      &END CHARGE
    &END FORCEFIELD
  &END MM
  &SUBSYS
    &CELL
      ABC  8.0 8.0 8.0
      PERIODIC  NONE
    &END CELL
    &TOPOLOGY
      COORD_FILE_NAME        ../../Fist/sample_pdb/water_1.pdb
      COORD_FILE_FORMAT      PDB
    &END TOPOLOGY
  &END SUBSYS
&END FORCE_EVAL

&EXT_RESTART
  RESTART_FILE_NAME         he32_only_worm-1.restart
  RESTART_DEFAULT           F
  RESTART_COUNTERS
  RESTART_HELIUM_POS
  RESTART_HELIUM_PERMUTATION
  RESTART_HELIUM_RNG
&END EXT_RESTART
