&GLOBAL
  PRINT_LEVEL low
  PROJECT_NAME water-in-helium
  RUN_TYPE PINT
&END GLOBAL

&MOTION
  &PINT
    DT 0.5
    NRESPA 2
    NUM_STEPS 5
    P 4
    PROC_PER_REPLICA 1
    TEMP 7.5
    TRANSFORMATION NORMAL
    T_TOL 0.0
    &HELIUM
      CELL_SHAPE OCTAHEDRON
      INOROT 200
      IROT 100
      NATOMS 32
      NBEADS 16
      NUM_ENV 2
      PERIODIC T
      POTENTIAL_FILE_NAME lj-test-pot.dat
      PRESAMPLE T
      SAMPLING_METHOD CEPERLEY
      SOLUTE_INTERACTION MWATER
      &CEPERLEY
        BISECTION 8
        MAX_PERM_CYCLE 4
      &END CEPERLEY
    &END HELIUM
    &NOSE
      NNOS 3
    &END NOSE
  &END PINT
&END MOTION

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