1# single potential parallel tempering on 3 temperatures with swaps 2 3&GLOBAL 4 PROJECT H2O_TMC 5 PROGRAM TMC 6 RUN_TYPE TMC 7 PRINT_LEVEL LOW 8 #TRACE 9 WALLTIME 00:01:30 10&END GLOBAL 11&MOTION 12 &TMC 13 GROUP_ENERGY_SIZE 1 14 GROUP_ENERGY_NR 1 15 GROUP_CC_SIZE 0 16 NUM_MC_ELEM 100 17 ENERGY_FILE_NAME H2O.inp 18 NR_TEMPERATURE 3 19 TEMPERATURE 300 460 20 &MOVE_TYPE ATOM_TRANS 21 SIZE 0.05 22 PROB 1 23 INIT_ACC_PROB 0.2 24 &END 25 &MOVE_TYPE MOL_TRANS 26 SIZE 0.1 27 PROB 1 28 &END 29 &MOVE_TYPE MOL_ROT 30 SIZE 4 31 PROB 1 32 &END 33 &MOVE_TYPE PT_SWAP 34 PROB 3 35 &END 36 NUM_MV_ELEM_IN_CELL 0 37 RND_DETERMINISTIC 42 38 INFO_OUT_STEP_SIZE 1 39 RESTART_OUT 0 40 PRINT_ONLY_ACC .FALSE. 41 PRINT_TEST_OUTPUT 42 &END TMC 43&END MOTION 44