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_2.pdb 30 COORDINATE pdb 31 &END TOPOLOGY 32 &PRINT 33 &TOPOLOGY_INFO 34 PDB_INFO 35 &END 36 &END 37 &END SUBSYS 38&END FORCE_EVAL 39&GLOBAL 40 PROJECT water_hbonds_dist 41 RUN_TYPE MD 42&END GLOBAL 43&MOTION 44 &CONSTRAINT 45 &HBONDS 46 &END 47 &END CONSTRAINT 48 &MD 49 ENSEMBLE NVE 50 STEPS 10 51 TIMESTEP 2.5 52 TEMPERATURE 298 53 &END MD 54&END MOTION 55