1&FORCE_EVAL 2 METHOD FIST 3 &MM 4 &FORCEFIELD 5 &spline 6 rcut_nb 6.9 7 &end 8 parm_file_name ../sample_pot/charmm.pot 9 parmtype CHM 10 &CHARGE 11 ATOM NH3 12 CHARGE -1.14 13 &END CHARGE 14 &CHARGE 15 ATOM HC 16 CHARGE 0.38 17 &END CHARGE 18 &END FORCEFIELD 19 &POISSON 20 &EWALD 21 EWALD_TYPE ewald 22 ALPHA .5 23 GMAX 21 24 &END EWALD 25 &END POISSON 26 &END MM 27 &SUBSYS 28 &CELL 29 ABC 13.858 13.858 13.858 30 &END CELL 31 &COLVAR 32 &DISTANCE 33 ATOMS 1 2 34 &END DISTANCE 35 &END COLVAR 36 &COLVAR 37 &DISTANCE 38 ATOMS 1 3 39 &END DISTANCE 40 &END COLVAR 41 &COLVAR 42 &DISTANCE 43 ATOMS 1 4 44 &END DISTANCE 45 &END COLVAR 46 &COLVAR 47 &DISTANCE 48 ATOMS 2 3 49 &END DISTANCE 50 &END COLVAR 51 &COLVAR 52 &DISTANCE 53 ATOMS 2 4 54 &END DISTANCE 55 &END COLVAR 56 &COLVAR 57 &DISTANCE 58 ATOMS 3 4 59 &END DISTANCE 60 &END COLVAR 61 &TOPOLOGY 62 COORD_FILE_NAME ../sample_pdb/NH3.pdb 63 COORDINATE PDB 64 &END TOPOLOGY 65 &END SUBSYS 66 STRESS_TENSOR ANALYTICAL 67&END FORCE_EVAL 68&GLOBAL 69 PROJECT nh3_dist_npt 70 PRINT_LEVEL LOW 71 RUN_TYPE MD 72&END GLOBAL 73&MOTION 74 &CONSTRAINT 75 &COLLECTIVE 76 TARGET 1.9275 77 MOLECULE 1 78 COLVAR 1 79 &END COLLECTIVE 80 &COLLECTIVE 81 TARGET 1.9275 82 MOLECULE 1 83 COLVAR 2 84 &END COLLECTIVE 85 &COLLECTIVE 86 TARGET 1.9275 87 MOLECULE 1 88 COLVAR 3 89 &END COLLECTIVE 90 &COLLECTIVE 91 TARGET 3.1483 92 MOLECULE 1 93 COLVAR 4 94 &END COLLECTIVE 95 &COLLECTIVE 96 TARGET 3.1483 97 MOLECULE 1 98 COLVAR 5 99 &END COLLECTIVE 100 &COLLECTIVE 101 TARGET 3.1483 102 MOLECULE 1 103 COLVAR 6 104 &END COLLECTIVE 105 &END CONSTRAINT 106 &MD 107 ENSEMBLE NPT_I 108 STEPS 5 109 TIMESTEP 2.5 110 TEMPERATURE 298 111 &THERMOSTAT 112 REGION MOLECULE 113 &NOSE 114 LENGTH 1 115 YOSHIDA 3 116 TIMECON 500 117 MTS 2 118 &END NOSE 119 &END 120 &BAROSTAT 121 &END 122 &END MD 123&END MOTION 124