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&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
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