# TMC parallel tempering run with analysis output
# calculating the classical dipole moment

&GLOBAL
  PROJECT H2O_TMC
  PROGRAM TMC
  RUN_TYPE TMC
  PRINT_LEVEL LOW
  #TRACE
  WALLTIME              00:10:25
&END GLOBAL
&MOTION
  &TMC
      GROUP_ENERGY_SIZE     1
      GROUP_ENERGY_NR       1
      GROUP_CC_SIZE         0
      GROUP_ANLYSIS_NR      1
      NUM_MC_ELEM           50
      ENERGY_FILE_NAME      H2O.inp
      NR_TEMPERATURE        3
      TEMPERATURE           300 460
      &MOVE_TYPE      ATOM_TRANS
        SIZE          0.05
        PROB          1
        INIT_ACC_PROB 0.2
      &END
      &MOVE_TYPE      MOL_TRANS
        SIZE          0.1
        PROB          1
      &END
      &MOVE_TYPE      MOL_ROT
        SIZE          4
        PROB          1
      &END
      &MOVE_TYPE      PT_SWAP
        PROB          3
      &END
      NUM_MV_ELEM_IN_CELL   0
      RND_DETERMINISTIC     42
      ESIMATE_ACC_PROB      .TRUE.
      SPECULATIVE_CANCELING .TRUE.
      INFO_OUT_STEP_SIZE    100
      PRINT_COORDS          .FALSE.
      PRINT_FORCES          .FALSE.
      PRINT_DIPOLE          .FALSE.
      PRINT_CELL            .FALSE.
      PRINT_ENERGIES        .FALSE.
      RESTART_IN
      RESTART_OUT           0
      PRINT_ONLY_ACC        .TRUE.
      PRINT_TEST_OUTPUT
      &TMC_ANALYSIS
        RESTART             .FALSE.
        CLASSICAL_DIPOLE_MOMENTS
        &CHARGE
          ATOM O
          CHARGE -0.834
        &END CHARGE
        &CHARGE
          ATOM H
          CHARGE 0.417
        &END CHARGE
      &END TMC_ANALYSIS
  &END TMC
&END MOTION
