&GLOBAL
  PRINT_LEVEL LOW
  PROJECT H2O_MC
  RUN_TYPE MC
&END GLOBAL

&MOTION
  &MC
    BOX2_FILE_NAME GEMC_NVT_box1.inp
    ENSEMBLE GEMC_NVT
    ETA 0.0
    IPRINT 1
    LBIAS yes
    LSTOP yes
    NMOVES 8
    NSTEP 5
    NSWAPMOVES 640
    PRESSURE 1.013
    RESTART no
    RESTART_FILE_NAME mc_restart_2
    TEMPERATURE 398.0
    VIRIAL_TEMPS 300.0
    &AVBMC
      AVBMC_ATOM 1
      AVBMC_RMAX 5.0
      AVBMC_RMIN 1.0
      PBIAS 0.5
    &END AVBMC
    &MAX_DISPLACEMENTS
      &BOX_DISPLACEMENTS
        RMVOLUME 100.5
      &END BOX_DISPLACEMENTS
      &MOL_DISPLACEMENTS
        RMANGLE 3.0
        RMBOND 0.074
        RMDIHEDRAL 3.0
        RMROT 26.0
        RMTRANS 0.38
      &END MOL_DISPLACEMENTS
    &END MAX_DISPLACEMENTS
    &MOVE_PROBABILITIES
      PMAVBMC 0.0
      PMHMC 0.0
      PMSWAP 0.20
      PMTRAION 0.30
      PMTRANS 0.60
      PMVOLUME 0.05
      &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

&FORCE_EVAL
  METHOD Quickstep
  &DFT
    BASIS_SET_FILE_NAME GTH_BASIS_SETS
    POTENTIAL_FILE_NAME POTENTIAL
    &MGRID
      CUTOFF 280
    &END MGRID
    &QS
    &END QS
    &SCF
      SCF_GUESS ATOMIC
    &END SCF
    &XC
      &VDW_POTENTIAL
        POTENTIAL_TYPE PAIR_POTENTIAL
        &PAIR_POTENTIAL
          REFERENCE_FUNCTIONAL BLYP
          R_CUTOFF 40.0
          TYPE DFTD2
        &END PAIR_POTENTIAL
      &END VDW_POTENTIAL
      &XC_FUNCTIONAL BLYP
      &END XC_FUNCTIONAL
      &XC_GRID
        XC_DERIV SPLINE2
        XC_SMOOTH_RHO NONE
      &END XC_GRID
    &END XC
  &END DFT
  &SUBSYS
    &CELL
      ABC 13.7151207699 13.7151207699 13.7151207699
      &CELL_REF
        ABC 13.7151207699 13.7151207699 13.7151207699
      &END CELL_REF
    &END CELL
    &COORD
      O        13.1779883350        8.9214180705        5.1902213536
      H        13.3828683168        9.2342606524        4.3639256307
      H        13.7147571409        9.5608252452        5.7190700492
    &END COORD
    &KIND H
      BASIS_SET TZV2P-GTH
      POTENTIAL GTH-BLYP-q1
    &END KIND
    &KIND O
      BASIS_SET TZV2P-GTH
      POTENTIAL GTH-BLYP-q6
    &END KIND
    &TOPOLOGY
      CONNECTIVITY MOL_SET
      &MOL_SET
        &MOLECULE
          CONN_FILE_NAME topology_atoms_WAT.psf
          NMOL 1
        &END MOLECULE
      &END MOL_SET
    &END TOPOLOGY
  &END SUBSYS
&END FORCE_EVAL
