
&FORCE_EVAL
  METHOD Quickstep
  &DFT
    BASIS_SET_FILE_NAME ../../../data/BASIS_SET
    POTENTIAL_FILE_NAME ../../../data/POTENTIAL
    &MGRID
      CUTOFF 100
    &END MGRID
    &QS
      EXTRAPOLATION USE_PREV_WF
    &END QS
    &SCF
      SCF_GUESS ATOMIC
    &END SCF
    &XC
      &XC_FUNCTIONAL Pade
      &END XC_FUNCTIONAL
      &XC_GRID
        XC_DERIV SPLINE2
        XC_SMOOTH_RHO NONE
      &END XC_GRID
    &END XC
  &END DFT
  &SUBSYS
    &CELL
      ABC 5.04977 5.04977 5.04977
      &CELL_REF
        ABC 4.04977 4.04977 4.04977
      &END CELL_REF
    &END CELL
    &COORD
     O          2.8618391587       1.1262212638       0.8067716497
     H          3.7885812039       1.2213178792       0.4837188849
     H          2.4050791412       1.6367607407       0.0086990777
     O          1.2482936756       0.6926552354       3.5876311084
     H          2.0049860962       0.0755517129       3.2546387846
     H          1.1567427889       1.2966422959       2.8169934311
     O          4.8631825886       4.1751225282       1.5320584673
     H          4.0339593053       4.7472306483       1.6023778687
     H          4.5959779716       3.3785364775       1.1011958798
    &END COORD
    &KIND H
      BASIS_SET DZVP-GTH-Pade
      POTENTIAL GTH-BLYP-q1
    &END KIND
    &KIND O
      BASIS_SET DZVP-GTH-Pade
      POTENTIAL GTH-BLYP-q6
    &END KIND
    &TOPOLOGY
      &MOL_SET
        &MOLECULE
          NMOL 3
          CONN_FILE_NAME topology_atoms_WAT.psf
        &END
      &END
      CONNECTIVITY MOL_SET
    &END TOPOLOGY
  &END SUBSYS
&END FORCE_EVAL
&GLOBAL

  PROJECT H2O_MC
  RUN_TYPE MC
  PRINT_LEVEL LOW
&END GLOBAL
&MOTION
  &MC
    ENSEMBLE traditional
    TEMPERATURE 398.0
    IPRINT 24
    LBIAS no
    LSTOP yes
    NMOVES 8
    NSTEP 2
    PRESSURE 1.013
    RESTART no
    RESTART_FILE_NAME mc_restart_1
    ETA 0.0 
    VIRIAL_TEMPS 300.0
    &MOVE_PROBABILITIES
      PMSWAP 0.0
      PMTRAION 0.0
      PMTRANS 0.0
      PMVOLUME 1.0
      PMHMC 0.0
      PMAVBMC 0.0
      &MOL_PROBABILITIES
        PMAVBMC_MOL 1.0
        PMSWAP_MOL 1.0
        PMTRAION_MOL 1.0
        PMTRANS_MOL 1.0
        PMROT_MOL 1.0
      &END MOL_PROBABILITIES
      &BOX_PROBABILITIES
        PMVOL_BOX 1.0
        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 
        RMANGLE 3.0 
        RMBOND 0.074 
        RMROT 26.0 
        RMTRANS 0.38 
      &END MOL_DISPLACEMENTS
      &BOX_DISPLACEMENTS
        RMVOLUME 0.5
      &END BOX_DISPLACEMENTS
    &END MAX_DISPLACEMENTS
    &AVBMC
      AVBMC_ATOM 1 
      AVBMC_RMIN 1.0
      AVBMC_RMAX 5.0
      PBIAS 0.5 
    &END AVBMC
  &END MC
&END MOTION
