1# H2O ice structure with 2 potential (exact and approimate) 2# using moves: atom/molecule displacement, molecule rotation within sub box 3# on one temperature 4 5&GLOBAL 6 PROJECT H2O_TMC 7 PROGRAM TMC 8 RUN_TYPE TMC 9 PRINT_LEVEL LOW 10 #TRACE 11 WALLTIME 00:10:25 12&END GLOBAL 13&MOTION 14 &TMC 15 GROUP_ENERGY_SIZE 1 16 GROUP_ENERGY_NR 1 17 GROUP_CC_SIZE 0 18 NUM_MC_ELEM 15 19 ENERGY_FILE_NAME H2O_ice.inp 20 TEMPERATURE 330 21 &NMC_MOVES 22 NMC_FILE_NAME H2O_ice_2.inp 23 NR_NMC_STEPS 3 24 &MOVE_TYPE ATOM_TRANS 25 SIZE 0.1 26 PROB 1 27 INIT_ACC_PROB 0.2 28 &END 29 &MOVE_TYPE MOL_TRANS 30 SIZE 0.05 31 PROB 1 32 &END 33 &MOVE_TYPE MOL_ROT 34 SIZE 9 35 PROB 1 36 &END 37 &END NMC_MOVES 38 SUB_BOX 5.0 39 NUM_MV_ELEM_IN_CELL 0 40 RND_DETERMINISTIC 42 41 ESIMATE_ACC_PROB .TRUE. 42 INFO_OUT_STEP_SIZE 1 43 RESTART_OUT 0 44 PRINT_ONLY_ACC .TRUE. 45 PRINT_TEST_OUTPUT 46 &END TMC 47&END MOTION 48