LAMMPS data file. msi2lmp v3.9.7 / 24 Oct 2015 / CGCMM 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 # c
   2   1.007970 # h

Pair Coeffs # lj/cut/coul/long

   1   0.1599999990   3.4745050026 # c
   2   0.0380000011   2.4499714540 # h

Bond Coeffs # harmonic

   1   322.7158     1.5260 # c-c
   2   340.6175     1.1050 # c-h

Angle Coeffs # harmonic

   1    44.4000   110.0000 # c-c-h
   2    39.5000   106.4000 # h-c-h

Dihedral Coeffs # harmonic

  1     0.1581   1   3 # h-c-c-h

Atoms # full

      1      1   1 -0.080000     4.462910000     5.148330000    -5.000410000   0   0   0 # c
      2      1   1 -0.080000     5.965490000     5.079930000    -4.999750000   0   0   0 # c
      3      1   2  0.027000     4.099550000     6.054480000    -5.502500000   0   0   0 # h
      4      1   2  0.027000     4.020330000     4.288350000    -5.519840000   0   0   0 # h
      5      1   2  0.027000     4.057610000     5.156680000    -3.980190000   0   0   0 # h
      6      1   2  0.027000     6.409980000     5.944880000    -4.490510000   0   0   0 # h
      7      1   2  0.027000     6.329880000     4.179410000    -4.488110000   0   0   0 # h
      8      1   2  0.027000     6.370610000     5.061380000    -6.019850000   0   0   0 # h

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