LAMMPS data file from msi2lmp v3.8 for ethane-class1 8 atoms 7 bonds 12 angles 9 dihedrals 0 impropers 2 atom types 2 bond types 2 angle types 1 dihedral types 0.214545000 10.214545000 xlo xhi 0.114180000 10.114180000 ylo yhi -10.000145000 -0.000145000 zlo zhi Masses 1 12.011150 2 1.007970 Pair Coeffs 1 0.1599999990 3.4745050026 2 0.0380000011 2.4499714540 Bond Coeffs 1 322.7158 1.5260 2 340.6175 1.1050 Angle Coeffs 1 44.4000 110.0000 2 39.5000 106.4000 Dihedral Coeffs 1 0.1581 1 3 Atoms 1 1 1 -0.080000 4.462910000 5.148330000 -5.000410000 2 1 1 -0.080000 5.965490000 5.079930000 -4.999750000 3 1 2 0.027000 4.099550000 6.054480000 -5.502500000 4 1 2 0.027000 4.020330000 4.288350000 -5.519840000 5 1 2 0.027000 4.057610000 5.156680000 -3.980190000 6 1 2 0.027000 6.409980000 5.944880000 -4.490510000 7 1 2 0.027000 6.329880000 4.179410000 -4.488110000 8 1 2 0.027000 6.370610000 5.061380000 -6.019850000 Bonds 1 1 1 2 2 2 1 3 3 2 1 4 4 2 1 5 5 2 2 6 6 2 2 7 7 2 2 8 Angles 1 1 2 1 3 2 1 2 1 4 3 1 2 1 5 4 2 3 1 4 5 2 3 1 5 6 2 4 1 5 7 1 1 2 6 8 1 1 2 7 9 1 1 2 8 10 2 6 2 7 11 2 6 2 8 12 2 7 2 8 Dihedrals 1 1 3 1 2 6 2 1 3 1 2 7 3 1 3 1 2 8 4 1 4 1 2 6 5 1 4 1 2 7 6 1 4 1 2 8 7 1 5 1 2 6 8 1 5 1 2 7 9 1 5 1 2 8