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 2 31 &END DISTANCE 32 &END COLVAR 33 &COLVAR 34 &DISTANCE 35 ATOMS 1 3 36 &END DISTANCE 37 &END COLVAR 38 &COLVAR 39 &DISTANCE 40 ATOMS 3 2 41 &END DISTANCE 42 &END COLVAR 43 &COLVAR 44 &DISTANCE 45 ATOMS 4 5 46 &END DISTANCE 47 &END COLVAR 48 &COLVAR 49 &DISTANCE 50 ATOMS 4 6 51 &END DISTANCE 52 &END COLVAR 53 &COLVAR 54 &DISTANCE 55 ATOMS 5 6 56 &END DISTANCE 57 &END COLVAR 58 &TOPOLOGY 59 COORD_FILE_NAME ../sample_pdb/water_2.pdb 60 COORDINATE pdb 61 &END TOPOLOGY 62 &END SUBSYS 63&END FORCE_EVAL 64&GLOBAL 65 PROJECT water_3_dist_inter2 66 RUN_TYPE MD 67&END GLOBAL 68&MOTION 69 &CONSTRAINT 70 &COLLECTIVE 71 COLVAR 1 72 INTERMOLECULAR 73 &END COLLECTIVE 74 &COLLECTIVE 75 COLVAR 2 76 INTERMOLECULAR 77 &END COLLECTIVE 78 &COLLECTIVE 79 COLVAR 3 80 INTERMOLECULAR 81 &END COLLECTIVE 82 &COLLECTIVE 83 COLVAR 4 84 INTERMOLECULAR 85 &END COLLECTIVE 86 &COLLECTIVE 87 COLVAR 5 88 INTERMOLECULAR 89 &END COLLECTIVE 90 &COLLECTIVE 91 COLVAR 6 92 INTERMOLECULAR 93 &END COLLECTIVE 94 &END CONSTRAINT 95 &MD 96 ENSEMBLE NVE 97 STEPS 10 98 TIMESTEP 2.5 99 TEMPERATURE 298 100 &END MD 101&END MOTION 102