1&FORCE_EVAL 2 METHOD FIST 3 &MM 4 &FORCEFIELD 5 parm_file_name ../sample_pot/pot_bond.pot 6 parmtype CHM 7 &END FORCEFIELD 8 &POISSON 9 &EWALD 10 EWALD_TYPE spme 11 ALPHA .44 12 GMAX 24 13 O_SPLINE 6 14 &END EWALD 15 &END POISSON 16 &END MM 17 &SUBSYS 18 &CELL 19 ABC 24.955 24.955 24.955 20 &END CELL 21 &TOPOLOGY 22 CHARGE_O 23 COORD_FILE_NAME ../sample_pdb/butane.pdb 24 COORDINATE pdb 25 &END TOPOLOGY 26 &END SUBSYS 27&END FORCE_EVAL 28&GLOBAL 29 PROJECT pot_bond 30 RUN_TYPE md 31&END GLOBAL 32&MOTION 33 &MD 34 ENSEMBLE NVE 35 STEPS 1 36 TIMESTEP 0.5 37 TEMPERATURE 298 38 &END MD 39&END MOTION 40