# single potential parallel tempering on 3 temperatures with swaps

&GLOBAL
  PROJECT H2O_TMC
  PROGRAM TMC
  RUN_TYPE TMC
  PRINT_LEVEL LOW
  #TRACE
  WALLTIME 00:01:30 
&END GLOBAL
&MOTION
  &TMC
      GROUP_ENERGY_SIZE 1
      GROUP_ENERGY_NR 1
      GROUP_CC_SIZE 0
      NUM_MC_ELEM 100
      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
      INFO_OUT_STEP_SIZE 1
      RESTART_OUT 0
      PRINT_ONLY_ACC .FALSE.
      PRINT_TEST_OUTPUT
  &END TMC
&END MOTION
