90 lines
2.2 KiB
Plaintext
90 lines
2.2 KiB
Plaintext
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
|
|
|