LAMMPS data file from msi2lmp v3.8 for ethane-class2a 8 atoms 7 bonds 12 angles 9 dihedrals 8 impropers 2 atom types 2 bond types 2 angle types 1 dihedral types 2 improper 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 0.0620000000 3.8540000000 2 0.0230000000 2.8780000000 Bond Coeffs 1 1.5300 299.6700 -501.7700 679.8100 2 1.1010 345.0000 -691.8900 844.6000 Angle Coeffs 1 110.7700 41.4530 -10.6040 5.1290 2 107.6600 39.6410 -12.9210 -2.4318 Dihedral Coeffs 1 -0.1432 0.0000 0.0617 0.0000 -0.1530 0.0000 Improper Coeffs 1 0.0000 0.0000 2 0.0000 0.0000 BondBond Coeffs 1 3.3872 1.5300 1.1010 2 5.3316 1.1010 1.1010 BondAngle Coeffs 1 20.7540 11.4210 1.5300 1.1010 2 18.1030 18.1030 1.1010 1.1010 AngleAngle Coeffs 1 0.2738 -0.4825 0.2738 110.7700 107.6600 110.7700 2 -0.3157 -0.3157 -0.3157 107.6600 107.6600 107.6600 AngleAngleTorsion Coeffs 1 -12.5640 110.7700 110.7700 EndBondTorsion Coeffs 1 0.2130 0.3120 0.0777 0.2130 0.3120 0.0777 1.1010 1.1010 MiddleBondTorsion Coeffs 1 -14.2610 -0.5322 -0.4864 1.5300 BondBond13 Coeffs 1 0.0000 1.1010 1.1010 AngleTorsion Coeffs 1 -0.8085 0.5569 -0.2466 -0.8085 0.5569 -0.2466 110.7700 110.7700 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 Impropers 1 1 2 1 3 4 2 1 2 1 3 5 3 1 2 1 4 5 4 2 3 1 4 5 5 1 1 2 6 7 6 1 1 2 6 8 7 1 1 2 7 8 8 2 6 2 7 8