&GLOBAL PROJECT H2O_MC PROGRAM TMC ! Tree Monte Carlo algorithm RUN_TYPE TMC PRINT_LEVEL LOW ! Low amount of information written in the output WALLTIME 1:00:00 ! The simulation will last one hour and then will stop &END GLOBAL &MOTION &TMC RND_DETERMINISTIC 42 !<=== Change this number to obtain different samplings PRINT_COORDS .FALSE. !this avoids the printing of all coordinates and file-size problems GROUP_CC_SIZE 0 NUM_MC_ELEM 100000 ENERGY_FILE_NAME H2O_ice.inp ! refers to the auxiliary input for the force specification TEMPERATURE 200 &MOVE_TYPE MOL_TRANS ! specifies "proton moves" for better sampling SIZE 0.05 PROB 3 &END &MOVE_TYPE ATOM_TRANS SIZE 0.01 PROB 3 &END &MOVE_TYPE MOL_ROT SIZE 5 PROB 3 &END &MOVE_TYPE PROT_REORDER PROB 5 &END &MOVE_TYPE VOL_MOVE SIZE 0.1 PROB 1 &END PRESSURE 0.01 ESIMATE_ACC_PROB .TRUE. !accuracy parameters, do not change RESTART_OUT 0 NUM_MV_ELEM_IN_CELL 5 PRINT_ONLY_ACC .FALSE. &TMC_ANALYSIS CLASSICAL_DIPOLE_MOMENTS RESTART .FALSE. &CHARGE ATOM O CHARGE -0.8476 &END CHARGE &CHARGE ATOM H CHARGE 0.4238 &END CHARGE &END TMC_ANALYSIS &END TMC &END MOTION