LAMMPS data file via write_data, version 2 Aug 2023, timestep = 382, units = real 264 atoms 4 atom types 192 bonds 2 bond types 336 angles 4 angle types 288 dihedrals 2 dihedral types -7.5972059282610305 7.5972059282610305 xlo xhi -7.597205928261035 7.597205928261035 ylo yhi -7.597205928261056 7.597205928261056 zlo zhi -1.8959258788878804e-09 -1.8958312715834567e-09 -1.895984789052767e-09 xy xz yz Atom Type Labels 1 oc3 2 oc4 3 ac1 4 ca+a Bond Type Labels 1 ac1-oc3 2 ac1-oc4 Angle Type Labels 1 ac1-oc3-ac1 2 oc3-ac1-oc3 3 oc3-ac1-oc4 4 oc4-ac1-oc4 Dihedral Type Labels 1 ac1-oc3-ac1-oc3 2 ac1-oc3-ac1-oc4 Improper Type Labels Masses 1 15.9994 2 15.9994 3 26.98153 4 40.08 Pair Coeffs # lj/class2/coul/long 1 0.06 3.62 2 0.06 3.52 3 0.5 4.8 4 0.24 3.55 Bond Coeffs # class2 1 1.98 180 0 0 2 1.81 180 0 0 Angle Coeffs # class2 1 156.7 110 0 0 2 111.5 110 0 0 3 105 110 0 0 4 121 110 0 0 BondBond Coeffs 1 0 1.98 1.98 2 0 1.98 1.98 3 0 1.98 1.81 4 0 1.81 1.81 BondAngle Coeffs 1 0 0 1.98 1.98 2 0 0 1.98 1.98 3 0 0 1.98 1.81 4 0 0 1.81 1.81 Dihedral Coeffs # class2 1 0 0 0 0 0 0 2 0 0 0 0 0 0 AngleAngleTorsion Coeffs 1 0 111.5 156.7 2 0 105 156.7 EndBondTorsion Coeffs 1 0 0 0 0 0 0 1.98 1.98 2 0 0 0 0 0 0 1.81 1.98 MiddleBondTorsion Coeffs 1 0 0 0 1.98 2 0 0 0 1.98 BondBond13 Coeffs 1 0 1.98 1.98 2 0 1.81 1.98 AngleTorsion Coeffs 1 0 0 0 0 0 0 111.5 156.7 2 0 0 0 0 0 0 105 156.7 Atoms # full 3 1 4 1.5 -3.8674065216035625 -3.867406501227781 -3.867406490807499 0 0 0 4 1 4 1.5 -2.198669058073847 -2.198669037489914 -2.1986690268614844 0 0 0 5 1 4 1.5 -5.663129637061406 -5.498614928499479 -1.7750143296567042 0 0 0 6 1 4 1.5 -5.817409167274272 -1.76616395959854 -2.0877085591916913 0 0 0 7 1 3 1.2 -7.392216137964735 -3.7763695420566212 -7.343420985282998 0 0 0 8 1 3 1.2 -7.562566929580015 -4.012133634740497 -4.067078623587399 0 0 0 9 1 1 -0.75 -7.469352942883938 -3.3778280068116526 -5.663686057602285 0 0 0 10 1 1 -0.75 -3.5443290223165675 -0.2594052942070961 -5.742593033340234 0 0 0 11 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218 124 64 2 52 218 219 65 3 52 218 221 66 3 124 218 219 67 4 124 218 221 68 3 219 218 221 69 1 217 219 218 70 1 21 220 130 71 2 52 237 239 72 3 52 237 243 73 3 52 237 244 74 3 239 237 243 75 3 239 237 244 76 4 243 237 244 77 3 26 238 82 78 3 26 238 239 79 4 26 238 241 80 2 82 238 239 81 3 82 238 241 82 3 239 238 241 83 1 237 239 238 84 1 8 240 59 85 2 92 153 155 86 3 92 153 159 87 3 92 153 160 88 3 155 153 159 89 3 155 153 160 90 4 159 153 160 91 3 74 154 122 92 3 74 154 155 93 4 74 154 157 94 2 122 154 155 95 3 122 154 157 96 3 155 154 157 97 1 153 155 154 98 1 60 156 99 99 2 122 207 209 100 3 122 207 213 101 3 122 207 214 102 3 209 207 213 103 3 209 207 214 104 4 213 207 214 105 3 10 208 104 106 2 10 208 209 107 3 10 208 211 108 3 104 208 209 109 4 104 208 211 110 3 209 208 211 111 1 207 209 208 112 1 35 210 110 113 2 10 257 259 114 3 10 257 263 115 3 10 257 264 116 3 259 257 263 117 3 259 257 264 118 4 263 257 264 119 3 40 258 92 120 3 40 258 259 121 4 40 258 261 122 2 92 258 259 123 3 92 258 261 124 3 259 258 261 125 1 257 259 258 126 1 50 260 69 127 3 51 49 55 128 3 51 49 56 129 2 51 49 190 130 4 55 49 56 131 3 55 49 190 132 3 56 49 190 133 3 51 50 53 134 3 51 50 212 135 2 51 50 260 136 4 53 50 212 137 3 53 50 260 138 3 212 50 260 139 1 49 51 50 140 1 218 52 237 141 3 71 69 75 142 3 71 69 76 143 2 71 69 260 144 4 75 69 76 145 3 75 69 260 146 3 76 69 260 147 3 71 70 73 148 2 71 70 168 149 3 71 70 242 150 3 73 70 168 151 4 73 70 242 152 3 168 70 242 153 1 69 71 70 154 1 141 72 228 155 3 121 119 125 156 3 121 119 126 157 2 121 119 168 158 4 125 119 126 159 3 125 119 168 160 3 126 119 168 161 3 121 120 123 162 3 121 120 146 163 2 121 120 190 164 4 123 120 146 165 3 123 120 190 166 3 146 120 190 167 1 119 121 120 168 1 154 122 207 169 2 62 177 179 170 3 62 177 183 171 3 62 177 184 172 3 179 177 183 173 3 179 177 184 174 4 183 177 184 175 3 84 178 132 176 3 84 178 179 177 4 84 178 181 178 2 132 178 179 179 3 132 178 181 180 3 179 178 181 181 1 177 179 178 182 1 90 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