1LAMMPS data file. msi2lmp v3.9.7 / 24 Oct 2015 / CGCMM for naphthalene-class2b 2 3 18 atoms 4 19 bonds 5 30 angles 6 44 dihedrals 7 10 impropers 8 9 2 atom types 10 2 bond types 11 2 angle types 12 3 dihedral types 13 2 improper types 14 15 0.064669444 20.064669444 xlo xhi 16 -20.061369444 -0.061369444 ylo yhi 17 -20.006684444 -0.006684444 zlo zhi 18 19Masses 20 21 1 1.007970 # h 22 2 12.011150 # cp 23 24Pair Coeffs # lj/class2/coul/long 25 26 1 0.0200000000 2.9950000000 # h 27 2 0.0640000000 4.0100000000 # cp 28 29Bond Coeffs # class2 30 31 1 1.0982 372.8251 -803.4526 894.3173 # h-cp 32 2 1.4170 470.8361 -627.6179 1327.6345 # cp-cp 33 34Angle Coeffs # class2 35 36 1 117.9400 35.1558 -12.4682 0.0000 # h-cp-cp 37 2 118.9000 61.0226 -34.9931 0.0000 # cp-cp-cp 38 39Dihedral Coeffs # class2 40 41 1 0.0000 0.0000 3.9661 0.0000 0.0000 0.0000# h-cp-cp-cp 42 2 0.0000 0.0000 1.8769 0.0000 0.0000 0.0000# h-cp-cp-h 43 3 8.3667 0.0000 1.1932 0.0000 0.0000 0.0000# cp-cp-cp-cp 44 45Improper Coeffs # class2 46 47 1 4.8912 0.0000 # h-cp-cp-cp 48 2 7.1794 0.0000 # cp-cp-cp-cp 49 50BondBond Coeffs 51 52 1 1.0795 1.0982 1.4170 53 2 68.2856 1.4170 1.4170 54 55BondAngle Coeffs 56 57 1 24.2183 20.0033 1.0982 1.4170 58 2 28.8708 28.8708 1.4170 1.4170 59 60AngleAngle Coeffs 61 62 1 0.0000 0.0000 0.0000 117.9400 118.9000 117.9400 63 2 0.0000 0.0000 0.0000 118.9000 118.9000 118.9000 64 65AngleAngleTorsion Coeffs 66 67 1 -4.8141 117.9400 118.9000 68 2 0.3598 117.9400 117.9400 69 3 0.0000 118.9000 118.9000 70 71EndBondTorsion Coeffs 72 731 0.0000 -0.4669 0.0000 0.0000 -6.8958 0.0000 1.0982 1.4170 742 0.0000 -0.6890 0.0000 0.0000 -0.6890 0.0000 1.0982 1.0982 753 -0.1185 6.3204 0.0000 -0.1185 6.3204 0.0000 1.4170 1.4170 76 77MiddleBondTorsion Coeffs 78 79 1 0.0000 -1.1521 0.0000 1.4170 80 2 0.0000 4.8228 0.0000 1.4170 81 3 27.5989 -2.3120 0.0000 1.4170 82 83BondBond13 Coeffs 84 85 1 -6.2741 1.0982 1.4170 86 2 -1.7077 1.0982 1.0982 87 3 53.0000 1.4170 1.4170 88 89AngleTorsion Coeffs 90 91 1 0.0000 2.7147 0.0000 0.0000 2.5014 0.0000 117.9400 118.9000 92 2 0.0000 2.4501 0.0000 0.0000 2.4501 0.0000 117.9400 117.9400 93 3 1.9767 1.0239 0.0000 1.9767 1.0239 0.0000 118.9000 118.9000 94 95Atoms # full 96 97 1 1 1 0.132000 6.500000000 -9.500000000 -10.000000000 0 0 0 # h 98 2 1 2 -0.128000 7.599900000 -9.500000000 -10.000000000 0 0 0 # cp 99 3 1 2 -0.127000 8.288980000 -8.262840000 -10.000000000 0 0 0 # cp 100 4 1 2 -0.117000 9.661860000 -8.228710000 -10.001500000 0 0 0 # cp 101 5 1 2 -0.037000 10.406020000 -9.440000000 -10.006040000 0 0 0 # cp 102 6 1 2 -0.036000 9.719960000 -10.680950000 -10.004000000 0 0 0 # cp 103 7 1 2 -0.117000 8.297670000 -10.682850000 -10.001160000 0 0 0 # cp 104 8 1 1 0.131000 7.705780000 -7.329930000 -9.996380000 0 0 0 # h 105 9 1 1 0.133000 10.206130000 -7.272850000 -10.002830000 0 0 0 # h 106 10 1 1 0.132000 7.770540000 -11.648530000 -10.000400000 0 0 0 # h 107 11 1 2 -0.119000 11.828680000 -9.441740000 -10.010130000 0 0 0 # cp 108 12 1 2 -0.127000 12.527620000 -10.622850000 -10.015250000 0 0 0 # cp 109 13 1 2 -0.127000 11.844840000 -11.863540000 -10.015940000 0 0 0 # cp 110 14 1 2 -0.118000 10.470950000 -11.888220000 -10.009030000 0 0 0 # cp 111 15 1 1 0.132000 12.355170000 -8.475370000 -10.009670000 0 0 0 # h 112 16 1 1 0.131000 13.627550000 -10.611020000 -10.018380000 0 0 0 # h 113 17 1 1 0.133000 12.414260000 -12.804680000 -10.020060000 0 0 0 # h 114 18 1 1 0.131000 9.938140000 -12.850570000 -10.009550000 0 0 0 # h 115 116Bonds 117 118 1 1 1 2 119 2 2 2 3 120 3 2 2 7 121 4 2 3 4 122 5 1 8 3 123 6 2 4 5 124 7 1 9 4 125 8 2 5 6 126 9 2 5 11 127 10 2 6 7 128 11 2 6 14 129 12 1 10 7 130 13 2 11 12 131 14 1 15 11 132 15 2 12 13 133 16 1 16 12 134 17 2 13 14 135 18 1 17 13 136 19 1 18 14 137 138Angles 139 140 1 1 1 2 3 141 2 1 1 2 7 142 3 2 3 2 7 143 4 2 2 3 4 144 5 1 8 3 2 145 6 1 8 3 4 146 7 2 3 4 5 147 8 1 9 4 3 148 9 1 9 4 5 149 10 2 4 5 6 150 11 2 4 5 11 151 12 2 6 5 11 152 13 2 5 6 7 153 14 2 5 6 14 154 15 2 7 6 14 155 16 2 2 7 6 156 17 1 10 7 2 157 18 1 10 7 6 158 19 2 5 11 12 159 20 1 15 11 5 160 21 1 15 11 12 161 22 2 11 12 13 162 23 1 16 12 11 163 24 1 16 12 13 164 25 2 12 13 14 165 26 1 17 13 12 166 27 1 17 13 14 167 28 2 6 14 13 168 29 1 18 14 6 169 30 1 18 14 13 170 171Dihedrals 172 173 1 1 1 2 3 4 174 2 2 1 2 3 8 175 3 3 7 2 3 4 176 4 1 8 3 2 7 177 5 1 1 2 7 6 178 6 2 1 2 7 10 179 7 3 3 2 7 6 180 8 1 10 7 2 3 181 9 3 2 3 4 5 182 10 1 9 4 3 2 183 11 1 8 3 4 5 184 12 2 8 3 4 9 185 13 3 3 4 5 6 186 14 3 3 4 5 11 187 15 1 9 4 5 6 188 16 1 9 4 5 11 189 17 3 4 5 6 7 190 18 3 4 5 6 14 191 19 3 11 5 6 7 192 20 3 11 5 6 14 193 21 3 4 5 11 12 194 22 1 15 11 5 4 195 23 3 6 5 11 12 196 24 1 15 11 5 6 197 25 3 5 6 7 2 198 26 1 10 7 6 5 199 27 3 14 6 7 2 200 28 1 10 7 6 14 201 29 3 5 6 14 13 202 30 1 18 14 6 5 203 31 3 7 6 14 13 204 32 1 18 14 6 7 205 33 3 5 11 12 13 206 34 1 16 12 11 5 207 35 1 15 11 12 13 208 36 2 15 11 12 16 209 37 3 11 12 13 14 210 38 1 17 13 12 11 211 39 1 16 12 13 14 212 40 2 16 12 13 17 213 41 3 12 13 14 6 214 42 1 18 14 13 12 215 43 1 17 13 14 6 216 44 2 17 13 14 18 217 218Impropers 219 220 1 1 1 2 3 7 221 2 1 8 3 4 2 222 3 1 9 4 5 3 223 4 2 4 5 6 11 224 5 2 5 6 7 14 225 6 1 10 7 6 2 226 7 1 15 11 12 5 227 8 1 16 12 13 11 228 9 1 17 13 14 12 229 10 1 18 14 13 6 230 231