&GLOBAL
  PRINT_LEVEL LOW
  PROJECT H2O_MC
  RUN_TYPE MC
&END GLOBAL

&MOTION
  &MC
    ENSEMBLE VIRIAL
    ETA 0.0
    IPRINT 24
    LBIAS no
    LSTOP no
    NMOVES 1
    NSTEP 1000
    NVIRIAL 10
    PRESSURE 1.013
    RESTART no
    RESTART_FILE_NAME mc_restart_1
    TEMPERATURE 300.0
    VIRIAL_TEMPS 373.0 550.0
    &AVBMC
      AVBMC_ATOM 1
      AVBMC_RMAX 5.0
      AVBMC_RMIN 1.0
      PBIAS 0.5
    &END AVBMC
    &MAX_DISPLACEMENTS
      &BOX_DISPLACEMENTS
        RMVOLUME 500.0
      &END BOX_DISPLACEMENTS
      &MOL_DISPLACEMENTS
        RMANGLE 10.0
        RMBOND 0.074
        RMDIHEDRAL 3.0
        RMROT 26.0
        RMTRANS 0.58
      &END MOL_DISPLACEMENTS
    &END MAX_DISPLACEMENTS
    &MOVE_PROBABILITIES
      PMAVBMC 0.0
      PMHMC 0.0
      PMSWAP 0.0
      PMTRAION 0.33
      PMTRANS 0.67
      PMVOLUME 0.0
      &BOX_PROBABILITIES
        PMHMC_BOX 1.0
        PMVOL_BOX 1.0
      &END BOX_PROBABILITIES
      &MOL_PROBABILITIES
        PMAVBMC_MOL 1.0
        PMROT_MOL 1.0
        PMSWAP_MOL 1.0
        PMTRAION_MOL 1.0
        PMTRANS_MOL 1.0
      &END MOL_PROBABILITIES
    &END MOVE_PROBABILITIES
    &MOVE_UPDATES
      IUPTRANS 100
      IUPVOLUME 100
    &END MOVE_UPDATES
  &END MC
&END MOTION

#CPQA INCLUDE MC_Fist_box2.inp
#CPQA  DEPENDS canonical_bias.inp
#      this dependency rule is fake: the reason is that MC is the only module as of Today that writes
#      hard-coded output files, which are then read in the subsequent steps. Once modernized, these
#      dependencies for CPQA can be deleted.
&FORCE_EVAL
  METHOD FIST
  &MM
    &FORCEFIELD
      &BEND
        ATOMS H O H
        K 0.0
        THETA0 1.82422
      &END BEND
      &BOND
        ATOMS O H
        K 0.0
        R0 0.97572
      &END BOND
      &CHARGE
        ATOM O
        CHARGE -0.8476
      &END CHARGE
      &CHARGE
        ATOM H
        CHARGE 0.4238
      &END CHARGE
      &NONBONDED
        &LENNARD-JONES
          ATOMS O O
          EPSILON 78.19580
          RCUT 12.0
          SIGMA 3.1655
        &END LENNARD-JONES
        &LENNARD-JONES
          ATOMS O H
          EPSILON 55.927
          RCUT 12.0
          SIGMA 3.1655
        &END LENNARD-JONES
        &LENNARD-JONES
          ATOMS H H
          EPSILON 40.0
          RCUT 12.0
          SIGMA 3.1655
        &END LENNARD-JONES
      &END NONBONDED
      &SPLINE
        EMAX_SPLINE 1000000.0
      &END SPLINE
    &END FORCEFIELD
    &POISSON
      &EWALD
        ALPHA .23
        EWALD_ACCURACY 1.0E-2
        EWALD_TYPE ewald
        GMAX 11
      &END EWALD
    &END POISSON
  &END MM
  &SUBSYS
    &CELL
      ABC 25.0 25.0 25.0
    &END CELL
    &COORD
      O    6.1371705951283127E-02   8.5534046517078618E-03   1.8293898158102066E-02
      H   -0.7328684964777168   4.9624484613707789E-02   0.6245081071941021
      H   -0.2412490354637161  -0.1853877211062920  -0.9148765538118979
      O   1.9821399442533735  -1.3955838951399494E-02   4.8581708214512430E-02
      H   1.7295128292790302   0.9079406026278909  -0.2451639160661367
      H   1.5155567986974116  -0.6864276564780587  -0.5259453918775836
    &END COORD
    &TOPOLOGY
      CONNECTIVITY MOL_SET
      &MOL_SET
        &MOLECULE
          CONN_FILE_NAME topology_fist_WAT.psf
          NMOL 2
        &END MOLECULE
      &END MOL_SET
    &END TOPOLOGY
  &END SUBSYS
&END FORCE_EVAL
