1LAMMPS data file. msi2lmp v3.9.7 / 24 Oct 2015 / CGCMM for naphthalene-class1 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/cut/coul/long 25 26 1 0.0380000011 2.4499714540 # h 27 2 0.1479999981 3.6170487995 # cp 28 29Bond Coeffs # harmonic 30 31 1 363.4164 1.0800 # h-cp 32 2 480.0000 1.3400 # cp-cp 33 34Angle Coeffs # harmonic 35 36 1 37.0000 120.0000 # h-cp-cp 37 2 90.0000 120.0000 # cp-cp-cp 38 39Dihedral Coeffs # harmonic 40 41 1 3.0000 -1 2 # h-cp-cp-cp 42 2 3.0000 -1 2 # h-cp-cp-h 43 3 3.0000 -1 2 # cp-cp-cp-cp 44 45Improper Coeffs # cvff 46 47 1 0.3700 -1 2 # h-cp-cp-cp 48 2 0.3700 -1 2 # cp-cp-cp-cp 49 50Atoms # full 51 52 1 1 1 0.132000 6.500000000 -9.500000000 -10.000000000 0 0 0 # h 53 2 1 2 -0.128000 7.599900000 -9.500000000 -10.000000000 0 0 0 # cp 54 3 1 2 -0.127000 8.288980000 -8.262840000 -10.000000000 0 0 0 # cp 55 4 1 2 -0.117000 9.661860000 -8.228710000 -10.001500000 0 0 0 # cp 56 5 1 2 -0.037000 10.406020000 -9.440000000 -10.006040000 0 0 0 # cp 57 6 1 2 -0.036000 9.719960000 -10.680950000 -10.004000000 0 0 0 # cp 58 7 1 2 -0.117000 8.297670000 -10.682850000 -10.001160000 0 0 0 # cp 59 8 1 1 0.131000 7.705780000 -7.329930000 -9.996380000 0 0 0 # h 60 9 1 1 0.133000 10.206130000 -7.272850000 -10.002830000 0 0 0 # h 61 10 1 1 0.132000 7.770540000 -11.648530000 -10.000400000 0 0 0 # h 62 11 1 2 -0.119000 11.828680000 -9.441740000 -10.010130000 0 0 0 # cp 63 12 1 2 -0.127000 12.527620000 -10.622850000 -10.015250000 0 0 0 # cp 64 13 1 2 -0.127000 11.844840000 -11.863540000 -10.015940000 0 0 0 # cp 65 14 1 2 -0.118000 10.470950000 -11.888220000 -10.009030000 0 0 0 # cp 66 15 1 1 0.132000 12.355170000 -8.475370000 -10.009670000 0 0 0 # h 67 16 1 1 0.131000 13.627550000 -10.611020000 -10.018380000 0 0 0 # h 68 17 1 1 0.133000 12.414260000 -12.804680000 -10.020060000 0 0 0 # h 69 18 1 1 0.131000 9.938140000 -12.850570000 -10.009550000 0 0 0 # h 70 71Bonds 72 73 1 1 1 2 74 2 2 2 3 75 3 2 2 7 76 4 2 3 4 77 5 1 8 3 78 6 2 4 5 79 7 1 9 4 80 8 2 5 6 81 9 2 5 11 82 10 2 6 7 83 11 2 6 14 84 12 1 10 7 85 13 2 11 12 86 14 1 15 11 87 15 2 12 13 88 16 1 16 12 89 17 2 13 14 90 18 1 17 13 91 19 1 18 14 92 93Angles 94 95 1 1 1 2 3 96 2 1 1 2 7 97 3 2 3 2 7 98 4 2 2 3 4 99 5 1 8 3 2 100 6 1 8 3 4 101 7 2 3 4 5 102 8 1 9 4 3 103 9 1 9 4 5 104 10 2 4 5 6 105 11 2 4 5 11 106 12 2 6 5 11 107 13 2 5 6 7 108 14 2 5 6 14 109 15 2 7 6 14 110 16 2 2 7 6 111 17 1 10 7 2 112 18 1 10 7 6 113 19 2 5 11 12 114 20 1 15 11 5 115 21 1 15 11 12 116 22 2 11 12 13 117 23 1 16 12 11 118 24 1 16 12 13 119 25 2 12 13 14 120 26 1 17 13 12 121 27 1 17 13 14 122 28 2 6 14 13 123 29 1 18 14 6 124 30 1 18 14 13 125 126Dihedrals 127 128 1 1 1 2 3 4 129 2 2 1 2 3 8 130 3 3 7 2 3 4 131 4 1 8 3 2 7 132 5 1 1 2 7 6 133 6 2 1 2 7 10 134 7 3 3 2 7 6 135 8 1 10 7 2 3 136 9 3 2 3 4 5 137 10 1 9 4 3 2 138 11 1 8 3 4 5 139 12 2 8 3 4 9 140 13 3 3 4 5 6 141 14 3 3 4 5 11 142 15 1 9 4 5 6 143 16 1 9 4 5 11 144 17 3 4 5 6 7 145 18 3 4 5 6 14 146 19 3 11 5 6 7 147 20 3 11 5 6 14 148 21 3 4 5 11 12 149 22 1 15 11 5 4 150 23 3 6 5 11 12 151 24 1 15 11 5 6 152 25 3 5 6 7 2 153 26 1 10 7 6 5 154 27 3 14 6 7 2 155 28 1 10 7 6 14 156 29 3 5 6 14 13 157 30 1 18 14 6 5 158 31 3 7 6 14 13 159 32 1 18 14 6 7 160 33 3 5 11 12 13 161 34 1 16 12 11 5 162 35 1 15 11 12 13 163 36 2 15 11 12 16 164 37 3 11 12 13 14 165 38 1 17 13 12 11 166 39 1 16 12 13 14 167 40 2 16 12 13 17 168 41 3 12 13 14 6 169 42 1 18 14 13 12 170 43 1 17 13 14 6 171 44 2 17 13 14 18 172 173Impropers 174 175 1 1 1 2 3 7 176 2 1 8 3 4 2 177 3 1 9 4 5 3 178 4 2 4 5 6 11 179 5 2 5 6 7 14 180 6 1 10 7 6 2 181 7 1 15 11 12 5 182 8 1 16 12 13 11 183 9 1 17 13 14 12 184 10 1 18 14 13 6 185 186