# single potential parallel tempering on 3 temperatures with swaps
&GLOBAL
  PRINT_LEVEL LOW
  PROGRAM TMC
  PROJECT H2O_TMC
  RUN_TYPE TMC
  #TRACE
  WALLTIME 00:01:30
&END GLOBAL

&MOTION
  &TMC
    ENERGY_FILE_NAME H2O.inp
    GROUP_CC_SIZE 0
    GROUP_ENERGY_NR 1
    GROUP_ENERGY_SIZE 1
    INFO_OUT_STEP_SIZE 1
    NR_TEMPERATURE 3
    NUM_MC_ELEM 100
    NUM_MV_ELEM_IN_CELL 0
    PRINT_ONLY_ACC .FALSE.
    PRINT_TEST_OUTPUT
    RESTART_OUT 0
    RND_DETERMINISTIC 42
    TEMPERATURE 300 460
    &MOVE_TYPE ATOM_TRANS
      INIT_ACC_PROB 0.2
      PROB 1
      SIZE 0.05
    &END MOVE_TYPE
    &MOVE_TYPE MOL_TRANS
      PROB 1
      SIZE 0.1
    &END MOVE_TYPE
    &MOVE_TYPE MOL_ROT
      PROB 1
      SIZE 4
    &END MOVE_TYPE
    &MOVE_TYPE PT_SWAP
      PROB 3
    &END MOVE_TYPE
  &END TMC
&END MOTION
