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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