1# single potential calculations on one temperature 2# also testing the random number generator 3# moving all elements 4 5&GLOBAL 6 PROJECT H2O_TMC 7 PROGRAM TMC 8 RUN_TYPE TMC 9 PRINT_LEVEL LOW 10 WALLTIME 00:10:25 11&END GLOBAL 12&MOTION 13 &TMC 14 GROUP_ENERGY_SIZE 1 15 GROUP_ENERGY_NR 1 16 GROUP_CC_SIZE 0 17 NUM_MC_ELEM 100 18 ENERGY_FILE_NAME H2O_NH4.inp 19 TEMPERATURE 330 20# TASK_TYPE IDEAL_GAS 21# &MOVE_TYPE ATOM_TRANS 22# SIZE 0.1 23# INIT_ACC_PROB 0.2 24# &END 25# &MOVE_TYPE MOL_TRANS 26# SIZE 0.7 27# &END 28# &MOVE_TYPE MOL_ROT 29# SIZE 24 30# &END 31 &MOVE_TYPE ATOM_SWAP 32 ATOMS O H 33 ATOMS O N 34 PROB 20 35 &END 36 NUM_MV_ELEM_IN_CELL 0 37 RND_DETERMINISTIC 42 38 ESIMATE_ACC_PROB .TRUE. 39 INFO_OUT_STEP_SIZE 1000 40 RESTART_OUT 0 41 PRINT_ONLY_ACC .TRUE. 42 PRINT_TEST_OUTPUT 43 &END TMC 44&END MOTION 45