1 2&FORCE_EVAL 3 METHOD FIST 4 &MM 5 &FORCEFIELD 6 parm_file_name sample_pot/water.pot 7 parmtype CHM 8 &CHARGE 9 ATOM OT 10 CHARGE -0.8476 11 &END CHARGE 12 &CHARGE 13 ATOM HT 14 CHARGE 0.4238 15 &END CHARGE 16 &END FORCEFIELD 17 &POISSON 18 &EWALD 19 EWALD_TYPE spme 20 ALPHA .44 21 GMAX 34 22 O_SPLINE 6 23 &END EWALD 24 &END POISSON 25 &END MM 26 &SUBSYS 27 &CELL 28 ABC 24.955 24.955 24.955 29 &END CELL 30 &TOPOLOGY 31 COORD_FILE_NAME sample_pdb/water_2.pdb 32 COORDINATE pdb 33 &END TOPOLOGY 34 &END SUBSYS 35&END FORCE_EVAL 36&GLOBAL 37 38 PROJECT water512 39 RUN_TYPE debug 40&END GLOBAL 41&MOTION 42 &MD 43 ENSEMBLE NVE 44 STEPS 100 45 TIMESTEP 2.5 46 TEMPERATURE 298 47 &END MD 48&END MOTION 49&DEBUG 50&END 51