#CPQA DEPENDS water-in-helium.inp

&GLOBAL
  PROJECT_NAME               water-in-helium-restart
  RUN_TYPE                   PINT
  PRINT_LEVEL                MEDIUM
&END GLOBAL

&MOTION
  &PINT
    P                        4
    PROC_PER_REPLICA         1
    NUM_STEPS                5
    DT                       0.5
    NRESPA                   2
    TEMP                     7.5
    T_TOL                    0.0
    TRANSFORMATION           NORMAL
    &NOSE
      NNOS                   3
    &END NOSE
    &HELIUM
      POTENTIAL_FILE_NAME    lj-test-pot.dat
      NATOMS                32
      NBEADS                16
      INOROT               200
      IROT                 100
      BISECTION              8
      MAX_PERM_CYCLE         4
      PERIODIC               T
      CELL_SHAPE             OCTAHEDRON
    &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          water-in-helium-1.restart
  RESTART_DEFAULT            F
  RESTART_COUNTERS
  RESTART_PINT_POS
  RESTART_PINT_VEL
  RESTART_PINT_NOSE
  RESTART_HELIUM_POS
  RESTART_HELIUM_PERMUTATION
  RESTART_HELIUM_RNG
  RESTART_HELIUM_FORCE
&END EXT_RESTART
