&GLOBAL
  PROJECT langevin_regions-4
  RUN_TYPE MD
  PRINT_LEVEL LOW
&END GLOBAL
&MOTION
  &MD
    ENSEMBLE LANGEVIN
    STEPS 2
    TIMESTEP 0.5
    TEMPERATURE 300.0
    &LANGEVIN
      GAMMA 0.01
    &END LANGEVIN
    &THERMAL_REGION
      DO_LANGEVIN_DEFAULT F
      &DEFINE_REGION
        TEMPERATURE 300.0
        DO_LANGEVIN T
        LIST  4..6
      &END DEFINE_REGION
      &PRINT
        &LANGEVIN_REGIONS
        &END LANGEVIN_REGIONS
      &END PRINT
    &END THERMAL_REGION
  &END MD
  &CONSTRAINT
    &FIXED_ATOMS
      COMPONENTS_TO_FIX  XYZ
      LIST  1..3             
    &END FIXED_ATOMS
  &END CONSTRAINT
&END MOTION
&FORCE_EVAL
  METHOD QS
  &DFT
    BASIS_SET_FILE_NAME ../../../data/GTH_BASIS_SETS
    POTENTIAL_FILE_NAME ../../../data/POTENTIAL
    &MGRID
      CUTOFF 120
    &END MGRID
    &QS
      EPS_DEFAULT 1.0E-5
    &END QS
    &SCF
      SCF_GUESS ATOMIC
    &END SCF
    &XC
      &XC_FUNCTIONAL Pade
      &END XC_FUNCTIONAL
    &END XC
  &END DFT
  &SUBSYS
    &CELL
      ABC 15 4 4
    &END CELL
    &COORD
      O   0.000000    0.000000   -0.065587
      H   0.000000   -0.757136    0.520545
      H   0.000000    0.757136    0.520545
      O   1.000000    0.000000   -0.065587
      H   1.000000   -0.757136    0.520545
      H   1.000000    0.757136    0.520545
    &END COORD
    &VELOCITY
      0.0 0.0 0.0
      0.0 0.0 0.0
      0.0 0.0 0.0
      0.2 0.0 0.0
      0.2 0.0 0.0
      0.2 0.0 0.0
    &END 
    &KIND H
      BASIS_SET dZVp-GTH
      POTENTIAL GTH-PADE-q1
    &END KIND
    &KIND O
      BASIS_SET dZVp-GTH
      POTENTIAL GTH-PADE-q6
    &END KIND
  &END SUBSYS
&END FORCE_EVAL
