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 DO_NONBONDED F 16 &END FORCEFIELD 17 &POISSON 18 &EWALD 19 EWALD_TYPE none 20 &END EWALD 21 &END POISSON 22 &PRINT 23 &DERIVATIVES 24 &END 25 &END 26 &END MM 27 &SUBSYS 28 &CELL 29 ABC 24.955 24.955 24.955 30 &END CELL 31 &TOPOLOGY 32 COORD_FILE_NAME ../sample_pdb/water_1.pdb 33 COORDINATE pdb 34 &END TOPOLOGY 35 &END SUBSYS 36&END FORCE_EVAL 37&GLOBAL 38 PROJECT water_intern 39 RUN_TYPE md 40&END GLOBAL 41&MOTION 42 &MD 43 ENSEMBLE NVE 44 STEPS 3 45 TIMESTEP 2.5 46 TEMPERATURE 298 47 &END MD 48&END MOTION 49