LAMMPS data file from msi2lmp v3.8 for benzene-class2b 12 atoms 12 bonds 18 angles 24 dihedrals 6 impropers 2 atom types 2 bond types 2 angle types 3 dihedral types 1 improper types -0.014180000 9.985820000 xlo xhi -0.000000000 10.000000000 ylo yhi -10.000000000 0.000000000 zlo zhi Masses 1 1.007970 2 12.011150 Pair Coeffs 1 0.0200000000 2.9950000000 2 0.0640000000 4.0100000000 Bond Coeffs 1 1.0982 372.8251 -803.4526 894.3173 2 1.4170 470.8361 -627.6179 1327.6345 Angle Coeffs 1 117.9400 35.1558 -12.4682 0.0000 2 118.9000 61.0226 -34.9931 0.0000 Dihedral Coeffs 1 0.0000 0.0000 3.9661 0.0000 0.0000 0.0000 2 0.0000 0.0000 1.8769 0.0000 0.0000 0.0000 3 8.3667 0.0000 1.1932 0.0000 0.0000 0.0000 Improper Coeffs 1 4.8912 0.0000 BondBond Coeffs 1 1.0795 1.0982 1.4170 2 68.2856 1.4170 1.4170 BondAngle Coeffs 1 24.2183 20.0033 1.0982 1.4170 2 28.8708 28.8708 1.4170 1.4170 AngleAngle Coeffs 1 0.0000 0.0000 0.0000 117.9400 118.9000 117.9400 AngleAngleTorsion Coeffs 1 -4.8141 117.9400 118.9000 2 0.3598 117.9400 117.9400 3 0.0000 118.9000 118.9000 EndBondTorsion Coeffs 1 0.0000 -0.4669 0.0000 0.0000 -6.8958 0.0000 1.0982 1.4170 2 0.0000 -0.6890 0.0000 0.0000 -0.6890 0.0000 1.0982 1.0982 3 -0.1185 6.3204 0.0000 -0.1185 6.3204 0.0000 1.4170 1.4170 MiddleBondTorsion Coeffs 1 0.0000 -1.1521 0.0000 1.4170 2 0.0000 4.8228 0.0000 1.4170 3 27.5989 -2.3120 0.0000 1.4170 BondBond13 Coeffs 1 -6.2741 1.0982 1.4170 2 -1.7077 1.0982 1.0982 3 53.0000 1.4170 1.4170 AngleTorsion Coeffs 1 0.0000 2.7147 0.0000 0.0000 2.5014 0.0000 117.9400 118.9000 2 0.0000 2.4501 0.0000 0.0000 2.4501 0.0000 117.9400 117.9400 3 1.9767 1.0239 0.0000 1.9767 1.0239 0.0000 118.9000 118.9000 Atoms 1 1 1 0.102000 2.500000000 5.000000000 -5.000000000 2 1 2 -0.102000 3.594720000 5.000000000 -5.000000000 3 1 2 -0.102000 4.290270000 6.204730000 -5.000000000 4 1 2 -0.102000 5.681370000 6.204730000 -5.000000000 5 1 2 -0.102000 6.376920000 5.000000000 -5.000000000 6 1 2 -0.102000 5.681370000 3.795270000 -5.000000000 7 1 2 -0.102000 4.290270000 3.795270000 -5.000000000 8 1 1 0.102000 7.471640000 5.000000000 -5.000000000 9 1 1 0.102000 3.742910000 7.152785000 -5.000000000 10 1 1 0.102000 6.228730000 7.152785000 -5.000000000 11 1 1 0.102000 6.228730000 2.847215000 -5.000000000 12 1 1 0.102000 3.742910000 2.847215000 -5.000000000 Bonds 1 1 1 2 2 2 2 3 3 2 2 7 4 2 3 4 5 1 9 3 6 2 4 5 7 1 10 4 8 1 8 5 9 2 5 6 10 2 6 7 11 1 11 6 12 1 12 7 Angles 1 1 1 2 3 2 1 1 2 7 3 2 3 2 7 4 2 2 3 4 5 1 9 3 2 6 1 9 3 4 7 2 3 4 5 8 1 10 4 3 9 1 10 4 5 10 1 8 5 4 11 2 4 5 6 12 1 8 5 6 13 2 5 6 7 14 1 11 6 5 15 1 11 6 7 16 2 2 7 6 17 1 12 7 2 18 1 12 7 6 Dihedrals 1 1 1 2 3 4 2 2 1 2 3 9 3 3 7 2 3 4 4 1 9 3 2 7 5 1 1 2 7 6 6 2 1 2 7 12 7 3 3 2 7 6 8 1 12 7 2 3 9 3 2 3 4 5 10 1 10 4 3 2 11 1 9 3 4 5 12 2 9 3 4 10 13 1 8 5 4 3 14 3 3 4 5 6 15 2 10 4 5 8 16 1 10 4 5 6 17 3 4 5 6 7 18 1 11 6 5 4 19 1 8 5 6 7 20 2 8 5 6 11 21 3 5 6 7 2 22 1 12 7 6 5 23 1 11 6 7 2 24 2 11 6 7 12 Impropers 1 1 1 2 3 7 2 1 9 3 4 2 3 1 10 4 5 3 4 1 8 5 4 6 5 1 11 6 7 5 6 1 12 7 6 2