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 spme 19 ALPHA .44 20 GMAX 24 21 O_SPLINE 6 22 &END EWALD 23 &END POISSON 24 &END MM 25 &SUBSYS 26 &CELL 27 ABC 5. 5. 5. 28 &END CELL 29 &TOPOLOGY 30 COORD_FILE_NAME ../sample_pdb/water_1.pdb 31 COORDINATE pdb 32 &END TOPOLOGY 33 &END SUBSYS 34&END FORCE_EVAL 35&GLOBAL 36 PROJECT water_charge_no_array 37 RUN_TYPE md 38&END GLOBAL 39&MOTION 40 &MD 41 ENSEMBLE NVE 42 STEPS 100 43 TIMESTEP 2.5 44 TEMPERATURE 298 45 &END MD 46 &PRINT 47 &RESTART 48 &EACH 49 MD 1 50 &END 51 &END 52 &END 53&END MOTION 54