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 &COLVAR 29 &DISTANCE 30 ATOMS 1 4 31 &END DISTANCE 32 &END COLVAR 33 &COLVAR 34 &DISTANCE 35 ATOMS 2 5 36 &END DISTANCE 37 &END COLVAR 38 &COLVAR 39 &ANGLE 40 ATOMS 2 1 3 41 &END ANGLE 42 &END COLVAR 43 &TOPOLOGY 44 COORD_FILE_NAME ../sample_pdb/water_2.pdb 45 COORDINATE pdb 46 &END TOPOLOGY 47 &END SUBSYS 48&END FORCE_EVAL 49&GLOBAL 50 PROJECT water_3_dist_mix 51 RUN_TYPE MD 52&END GLOBAL 53&MOTION 54 &CONSTRAINT 55 &COLLECTIVE 56 COLVAR 1 57 INTERMOLECULAR 58 &END COLLECTIVE 59 &COLLECTIVE 60 COLVAR 2 61 INTERMOLECULAR 62 &END COLLECTIVE 63 &COLLECTIVE 64 COLVAR 3 65 MOLECULE 1 66 &END COLLECTIVE 67 &END CONSTRAINT 68 &MD 69 ENSEMBLE NVE 70 STEPS 10 71 TIMESTEP 2.5 72 TEMPERATURE 298 73 &END MD 74&END MOTION 75