&MOTION
  &MD
    ENSEMBLE NVT
    STEPS 100
    TIMESTEP 1.0
    TEMPERATURE 300.0
    &THERMOSTAT
      TYPE CSVR
      &CSVR
        TIMECON 1.0
      &END CSVR
    &END THERMOSTAT
  &END MD
# &FREE_ENERGY
#   &METADYN
#     USE_PLUMED .TRUE.
#     PLUMED_INPUT_FILE ./plumed.dat
#   &END METADYN
# &END FREE_ENERGY
&END MOTION
&FORCE_EVAL
  METHOD Quickstep
  &DFT
    BASIS_SET_FILE_NAME BASIS_SET
    POTENTIAL_FILE_NAME POTENTIAL
    &MGRID
      CUTOFF 340
      REL_CUTOFF 50 
    &END MGRID
    &SCF
      EPS_SCF 1.0E-6
      MAX_SCF 100
      SCF_GUESS atomic
      &OT
        PRECONDITIONER FULL_ALL
        MINIMIZER DIIS
      &END OT
    &END SCF
    &XC
      &XC_FUNCTIONAL BLYP 
      &END XC_FUNCTIONAL
    &END XC
    &PRINT
      &E_DENSITY_CUBE
      &END E_DENSITY_CUBE
    &END PRINT
  &END DFT
  &SUBSYS
    &CELL
      ABC 7.83 7.83 7.83
    &END CELL
    &TOPOLOGY
      COORD_FILE_NAME H-transfer.pdb 
      COORD_FILE_FORMAT PDB
      CONN_FILE_FORMAT OFF
    &END TOPOLOGY
    &KIND O
      BASIS_SET DZVP-GTH-BLYP 
      POTENTIAL GTH-BLYP-q6
    &END KIND
    &KIND H
      BASIS_SET DZVP-GTH-BLYP 
      POTENTIAL GTH-BLYP-q1
    &END KIND
  &END SUBSYS
&END FORCE_EVAL
&GLOBAL
  PROJECT water
  RUN_TYPE MD 
  PRINT_LEVEL LOW 
&END GLOBAL
