&GLOBAL
  PRINT_LEVEL SILENT
  PROJECT_NAME "droplet_h3o+_8He_1K"
  RUN_TYPE PINT
&END GLOBAL

&MOTION
  &PINT
    DT 0.1
    HARM_INT EXACT
    NRESPA 1
    # NUM_STEPS 1000000
    NUM_STEPS 1000
    P 160
    PROPAGATOR RPMD
    TEMP 1.0000000000000000E+000
    TRANSFORMATION NORMAL
    &HELIUM T
      CELL_SHAPE OCTAHEDRON
      CELL_SIZE 1.9115700000000000E+001
      DROPLET_RADIUS 15.0
      GET_FORCES LAST
      NATOMS 8  #  8 helium atoms
      NBEADS 80
      NUM_ENV 1
      N_OUTER 1000
      PERIODIC F
      POTENTIAL_FILE_NAME ./helium_aziz95_80k.potx
      PRESAMPLE T
      RNG_SEED 92404581
      SAMPLING_METHOD WORM
      SOLUTE_INTERACTION NNP
      &NNP
        NNP_INPUT_FILE_NAME NNP/protH2OHelium-interaction-nnp/input.nn
        SCALE_FILE_NAME NNP/protH2OHelium-interaction-nnp/scaling.data
        &MODEL
          WEIGHTS NNP/protH2OHelium-interaction-nnp/weights
        &END MODEL
        &SR_CUTOFF
          ELEMENT "H"
          RADIUS 1.25
        &END SR_CUTOFF
        &SR_CUTOFF
          ELEMENT "He"
          RADIUS 0.0000000000000000E+000
        &END SR_CUTOFF
        &SR_CUTOFF
          ELEMENT "O"
          RADIUS 2.05
        &END SR_CUTOFF
      &END NNP
      &PRINT
        &COORDINATES ON
          &EACH
            PINT 100
          &END EACH
        &END COORDINATES
        &ENERGY SILENT
          &EACH
            PINT 100
          &END EACH
        &END ENERGY
        &MOMENT_OF_INERTIA ON
          &EACH
            PINT 1
          &END EACH
        &END MOMENT_OF_INERTIA
        &MOMENT_OF_INERTIA_AVG ON
          &EACH
            PINT 100
          &END EACH
        &END MOMENT_OF_INERTIA_AVG
        &PERM ON
          &EACH
            PINT 100
          &END EACH
        &END PERM
        &PLENGTH OFF
        &END PLENGTH
        &PROJECTED_AREA ON
          &EACH
            PINT 1
          &END EACH
        &END PROJECTED_AREA
        &PROJECTED_AREA_2_AVG ON
          &EACH
            PINT 100
          &END EACH
        &END PROJECTED_AREA_2_AVG
        &RDF ON
          &EACH
            PINT 100
          &END EACH
        &END RDF
        &WINDING_NUMBER OFF
        &END WINDING_NUMBER
        &WINDING_NUMBER_2_AVG OFF
        &END WINDING_NUMBER_2_AVG
      &END PRINT
      &RDF T
        HE_HE T
        MAXR 30.0
        NBIN 1000
        SOLUTE_HE T
      &END RDF
      &WORM
        ALLOW_OPEN T
        CENTROID_DRMAX 0.25
        MAX_OPEN_CYCLES 100
        OPEN_CLOSE_SCALE 5.0000000000000000E+001
        SHOW_STATISTICS T
        STAGING_L 6
      &END WORM
    &END HELIUM
    &INIT
      CENTROID_SPEED F
      RANDOMIZE_POS F
      THERMOSTAT_SEED 40
    &END INIT
    &PILE
      LAMBDA 0.5
      TAU 200
    &END PILE
    &PRINT
      &ACTION OFF
      &END ACTION
      &CENTROID_GYR OFF
      &END CENTROID_GYR
      &CENTROID_POS SILENT
        &EACH
          PINT 100
        &END EACH
      &END CENTROID_POS
      &CENTROID_VEL SILENT
        &EACH
          PINT 100
        &END EACH
      &END CENTROID_VEL
      &ENERGY SILENT
        &EACH
          PINT 100
        &END EACH
      &END ENERGY
    &END PRINT
  &END PINT
  &PRINT
    &RESTART SILENT
      BACKUP_COPIES 1
      &EACH
        PINT 1000
      &END EACH
    &END RESTART
    &RESTART_HISTORY OFF
    &END RESTART_HISTORY
    &TRAJECTORY OFF
    &END TRAJECTORY
    &VELOCITIES OFF
    &END VELOCITIES
  &END PRINT
&END MOTION

&FORCE_EVAL
  METHOD NNP
  &NNP
    # Reference: [J. Chem. Theo. Comput. 16 88-99 (2020)](https://pubs.acs.org/doi/abs/10.1021/acs.jctc.9b00805)
    NNP_INPUT_FILE_NAME NNP/protH2Ocluster-jctc2020-nnp/input.nn
    SCALE_FILE_NAME NNP/protH2Ocluster-jctc2020-nnp/scaling.data
    &MODEL
      WEIGHTS NNP/protH2Ocluster-jctc2020-nnp/weights
    &END MODEL
  &END NNP
  &SUBSYS
    &CELL
      ABC 8.5000000000000053E+000 8.5000000000000053E+000 8.5000000000000053E+000
      PERIODIC NONE
    &END CELL
    &COORD
      O         0.0000000000        0.0000000000        0.0000000000
      H         1.0503793728        0.0000000000        0.0000000000
      H        -0.4976819981        0.7788636207        0.0000000000
      H        -0.5579356431       -0.5112027017       -0.4870267348
    &END COORD
    &TOPOLOGY
      NUMBER_OF_ATOMS 4
    &END TOPOLOGY
    &VELOCITY
      0.0000000000000000E+000  0.0000000000000000E+000  0.0000000000000000E+000
      0.0000000000000000E+000  0.0000000000000000E+000  0.0000000000000000E+000
      0.0000000000000000E+000  0.0000000000000000E+000  0.0000000000000000E+000
      0.0000000000000000E+000  0.0000000000000000E+000  0.0000000000000000E+000
    &END VELOCITY
  &END SUBSYS
&END FORCE_EVAL
