1&FORCE_EVAL 2 METHOD FIST 3 &MM 4 &FORCEFIELD 5 parm_file_name ../sample_pot/water.pot 6 parmtype CHM 7 &CHARGE 8 ATOM OT 9 CHARGE -0.8476 10 &END CHARGE 11 &CHARGE 12 ATOM HT 13 CHARGE 0.4238 14 &END CHARGE 15 &END FORCEFIELD 16 &POISSON 17 &EWALD 18 EWALD_TYPE pme 19 ALPHA .44 20 NS_MAX 25 21 &END EWALD 22 &END POISSON 23 &END MM 24 &SUBSYS 25 &CELL 26 ABC 24.955 24.955 24.955 27 &END CELL 28 &TOPOLOGY 29 COORD_FILE_NAME ../sample_pdb/water_2s.pdb 30 COORDINATE pdb 31 &GENERATE 32 REORDER 33 &END 34 &END TOPOLOGY 35 &PRINT 36 &TOPOLOGY_INFO 37 UTIL_INFO 38 &END 39 &END 40 &END SUBSYS 41&END FORCE_EVAL 42&GLOBAL 43 PROJECT water_reord 44 RUN_TYPE MD 45&END GLOBAL 46&MOTION 47 &MD 48 ENSEMBLE NVE 49 STEPS 10 50 TIMESTEP 2.5 51 TEMPERATURE 298 52 &END MD 53&END MOTION 54