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 &COORD 26OT -0.757 -5.616 -7.101 WAT1 27HT -1.206 -5.714 -6.262 WAT1 28HT 0.024 -5.102 -6.896 WAT1 29OT -11.317 -2.629 -9.689 WAT2 30HT -11.021 -3.080 -10.480 WAT2 31HT -10.511 -2.355 -9.252 WAT2 32 &END 33 &CELL 34 ABC 24.955 24.955 24.955 35 &END CELL 36 &COLVAR 37 &DISTANCE 38 ATOMS 1 2 39 &END DISTANCE 40 &END COLVAR 41 &COLVAR 42 &DISTANCE 43 ATOMS 1 3 44 &END DISTANCE 45 &END COLVAR 46 &COLVAR 47 &DISTANCE 48 ATOMS 2 3 49 &END DISTANCE 50 &END COLVAR 51 &TOPOLOGY 52 &END TOPOLOGY 53 &END SUBSYS 54&END FORCE_EVAL 55&GLOBAL 56 PROJECT water_3_dist_2_restr 57 RUN_TYPE MD 58&END GLOBAL 59&MOTION 60 &CONSTRAINT 61 &COLLECTIVE 62 MOLNAME WAT2 63 COLVAR 1 64 &RESTRAINT 65 K [kcalmol*angstrom^-2] 450.0 66 &END 67 &END COLLECTIVE 68 &COLLECTIVE 69 MOLNAME WAT2 70 COLVAR 2 71 &RESTRAINT 72 K [kcalmol*angstrom^-2] 450.0 73 &END 74 &END COLLECTIVE 75 &COLLECTIVE 76 MOLNAME WAT2 77 COLVAR 3 78 &RESTRAINT 79 K [kcalmol*angstrom^-2] 450.0 80 &END 81 &END COLLECTIVE 82 &COLLECTIVE 83 MOLNAME WAT1 84 COLVAR 1 85 &RESTRAINT 86 K [kcalmol*angstrom^-2] 450.0 87 &END 88 &END COLLECTIVE 89 &COLLECTIVE 90 MOLNAME WAT1 91 COLVAR 2 92 &RESTRAINT 93 K [kcalmol*angstrom^-2] 450.0 94 &END 95 &END COLLECTIVE 96 &COLLECTIVE 97 MOLNAME WAT1 98 COLVAR 3 99 &RESTRAINT 100 K [kcalmol*angstrom^-2] 450.0 101 &END 102 &END COLLECTIVE 103 &END CONSTRAINT 104 &MD 105 ENSEMBLE NVE 106 STEPS 10 107 TIMESTEP 1.0 108 TEMPERATURE 298 109 &END MD 110&END MOTION 111