#CPQA INCLUDE GEMC_NVT_box2.inp
#CPQA INCLUDE bias_template.inp
#CPQA  DEPENDS GEMC_NVT_box1.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
      &SPLINE
        EMAX_SPLINE 1000000.0
      &END
      &CHARGE
        ATOM Ar
        CHARGE 0.0
      &END CHARGE
      &CHARGE
        ATOM O
        CHARGE -0.8476
      &END CHARGE
      &CHARGE
        ATOM H
        CHARGE 0.4238
      &END CHARGE
      &BOND
        ATOMS O  H
        K  0.05
        R0 0.97572
      &END BOND
      &BEND
        ATOMS H  O  H
        K  0.05
        THETA0 1.82422
      &END BEND
      &NONBONDED
        &LENNARD-JONES
      ATOMS Ar Ar
          EPSILON 60.0
          SIGMA 2.5
          RCUT 5.0
        &END LENNARD-JONES
        &LENNARD-JONES
      ATOMS Ar O
          EPSILON 70.0
          SIGMA 2.8
          RCUT 5.0
        &END LENNARD-JONES
        &LENNARD-JONES
      ATOMS Ar H
          EPSILON 0.0
          SIGMA 2.5
          RCUT 5.0
        &END LENNARD-JONES
        &LENNARD-JONES
      ATOMS O O
          EPSILON 78.19580
          SIGMA 3.1655
          RCUT 5.0
        &END LENNARD-JONES
        &LENNARD-JONES
      ATOMS O H
          EPSILON 0.0
          SIGMA 3.1655
          RCUT 5.0
        &END LENNARD-JONES
        &LENNARD-JONES
      ATOMS H H
          EPSILON 0.0
          SIGMA 3.1655
          RCUT 5.0
        &END LENNARD-JONES
      &END NONBONDED
    &END FORCEFIELD
    &POISSON
      &EWALD
        EWALD_TYPE ewald
        ALPHA .40
        EWALD_ACCURACY 1.0E-2
        GMAX 11
      &END EWALD
    &END POISSON
  &END MM
  &SUBSYS
    &CELL
      ABC 13.5 13.5 13.5
    &END CELL
    &COORD
 O      11.667599837210      7.964352234664      0.059453614019
 H      10.873359634781      8.005423314626      0.665667823055
 H      11.364979095795      7.770411108906     -0.873716837951
 O       2.314161441602      5.011228167767      2.784706973673
 H       1.663128370368      5.686998340596      3.130381117447
 H       2.659721328394      5.306531429441      1.893985965664
 O      10.262864742466      5.548805003571     11.360725453725
 H      10.424041748648      4.666485986338     11.802918991113
 H       9.436479204754      5.494708086386     10.800225647804
 O       5.937092785694     12.752770338234      7.554822749656
 H       6.459679552548     12.731874699056      8.407152758147
 H       6.560379344025     12.890048310674      6.784973290144
 O       1.052476316752      3.192494253568      0.284763135867
 H       1.009686510209      3.892635795528      0.997483876183
 H       1.385134340137      3.601676794269     -0.564888471374
 O      11.621014134223      7.899470257763      6.835708666826
 H      10.723243819476      8.290315257093      7.038806299646
 H      12.107936378358      8.496446358905      6.198114886544
 O       3.255054397643      5.532098285916     13.500752220167
 H       3.169785700155      4.860242146843     12.764995074351
 H       3.889107504717      6.253294143532     13.221731148935
 Ar      1.43   3.54   6.24
 Ar      4.43   10.54   9.24
 Ar      11.43   3.54   6.24
 Ar      11.43   3.54   2.24
 Ar      2.43   5.54   6.24
 Ar      10.43   5.54   5.24
    &END COORD
    &TOPOLOGY
      CONNECTIVITY MOL_SET
      &MOL_SET
        &MOLECULE
          NMOL 7
          CONN_FILE_NAME topology_fist_WAT.psf
        &END
        &MOLECULE
          NMOL 6
          CONN_FILE_NAME topology_fist_ARG.psf
        &END
      &END
    &END
  &END SUBSYS
&END FORCE_EVAL
&GLOBAL
  PROJECT H2O_MC
  RUN_TYPE MC
  PRINT_LEVEL LOW
&END GLOBAL
&MOTION
  &MC
    ENSEMBLE GEMC_NVT
    TEMPERATURE 298.0
    IPRINT 24
    LBIAS yes
    LSTOP no
    NMOVES 1
    NSWAPMOVES 4
    NSTEP 1
    PRESSURE 1.013
    RESTART no
    BOX2_FILE_NAME GEMC_NVT_box2.inp
    RESTART_FILE_NAME mc_restart_1
    ETA 0.0 0.0
    VIRIAL_TEMPS 300.0
    &MOVE_PROBABILITIES
      PMSWAP 0.5
      PMTRAION 0.0
      PMTRANS 0.5
      PMVOLUME 0.0
      PMHMC 0.0
      PMAVBMC 0.0
      &MOL_PROBABILITIES
        PMAVBMC_MOL 0.5 1.0
        PMSWAP_MOL 0.5 1.0
        PMTRAION_MOL 1.0 1.0
        PMTRANS_MOL 0.5 1.0
        PMROT_MOL 1.0 1.0
      &END MOL_PROBABILITIES
      &BOX_PROBABILITIES
        PMVOL_BOX 0.5
        PMHMC_BOX 1.0
      &END BOX_PROBABILITIES
    &END MOVE_PROBABILITIES
    &MOVE_UPDATES
      IUPTRANS 100
      IUPVOLUME 100
    &END MOVE_UPDATES
    &MAX_DISPLACEMENTS
      &MOL_DISPLACEMENTS
        RMDIHEDRAL 3.0 1.0
        RMANGLE 3.0 5.0
        RMBOND 0.074 0.07
        RMROT 26.0 16.0
        RMTRANS 0.38 0.25
      &END MOL_DISPLACEMENTS
      &BOX_DISPLACEMENTS
        RMVOLUME 500.0
      &END BOX_DISPLACEMENTS
    &END MAX_DISPLACEMENTS
    &AVBMC
      AVBMC_ATOM 1 1
      AVBMC_RMIN 1.0 1.0
      AVBMC_RMAX 5.0 5.0
      PBIAS 0.5 0.5
    &END AVBMC
  &END MC
&END MOTION
