lammps/tools/msi2lmp/test/reference/naphthalene-class1.data2

LAMMPS data file via write_data, version 8 Jul 2013-ICMS, timestep = 17

18 atoms
2 atom types
19 bonds
2 bond types
30 angles
2 angle types
44 dihedrals
3 dihedral types
10 impropers
2 improper types

6.4669444000000006e-02 2.0064669444000000e+01 xlo xhi
-2.0061369444000000e+01 -6.1369444000000002e-02 ylo yhi
-2.0006684444000001e+01 -6.6844440000000003e-03 zlo zhi

Masses

1 1.00797
2 12.0112

Pair Coeffs

1 0.038 2.44997
2 0.148 3.61705

Bond Coeffs

1 363.416 1.08
2 480 1.34

Angle Coeffs

1 37 120
2 90 120

Dihedral Coeffs

1 3 -1 2
2 3 -1 2
3 3 -1 2

Improper Coeffs

1 0.37 -1 2
2 0.37 -1 2

Atoms

18 1 1 1.3100000000000001e-01 9.9518992667931645e+00 -1.2761485317871976e+01 -1.0009396158494742e+01 0 0 0
12 1 2 -1.2700000000000000e-01 1.2432124884514156e+01 -1.0613517299944892e+01 -1.0014557333011032e+01 0 0 0
13 1 2 -1.2700000000000000e-01 1.1783664777969088e+01 -1.1780920737973934e+01 -1.0014798142636689e+01 0 0 0
14 1 2 -1.1799999999999999e-01 1.0440013319732230e+01 -1.1796142776004201e+01 -1.0009420601384218e+01 0 0 0
16 1 1 1.3100000000000001e-01 1.3518180554959228e+01 -1.0604263838018225e+01 -1.0018345050821811e+01 0 0 0
17 1 1 1.3300000000000001e-01 1.2348847154725638e+01 -1.2708508007081242e+01 -1.0019305674948626e+01 0 0 0
11 1 2 -1.1899999999999999e-01 1.1735400319642199e+01 -9.4648345380008436e+00 -1.0009801988852585e+01 0 0 0
15 1 1 1.3200000000000001e-01 1.2294507383851768e+01 -8.5388842944952010e+00 -1.0009829777585129e+01 0 0 0
6 1 2 -3.5999999999999997e-02 9.7393159458950187e+00 -1.0647487198811342e+01 -1.0005343827521550e+01 0 0 0
7 1 2 -1.1700000000000001e-01 8.3933848874618899e+00 -1.0657914467383833e+01 -1.0001782372533974e+01 0 0 0
10 1 1 1.3200000000000001e-01 7.8333892657585862e+00 -1.1583673558719568e+01 -1.0000981401639201e+01 0 0 0
1 1 1 1.3200000000000001e-01 6.6114784497003170e+00 -9.5147131957135063e+00 -9.9991427973173757e+00 0 0 0
2 1 2 -1.2800000000000000e-01 7.6972342809665868e+00 -9.5083891819397444e+00 -1.0000034420611792e+01 0 0 0
3 1 2 -1.2700000000000000e-01 8.3456430140411459e+00 -8.3416460083684214e+00 -9.9996373265978509e+00 0 0 0
4 1 2 -1.1700000000000001e-01 9.6896466496552751e+00 -8.3273310429436549e+00 -1.0002354631324117e+01 0 0 0
8 1 1 1.3100000000000001e-01 7.7783871080043729e+00 -7.4158054548473915e+00 -9.9973073251641544e+00 0 0 0
5 1 2 -3.6999999999999998e-02 1.0389920385019801e+01 -9.4760569220691035e+00 -1.0005718657587929e+01 0 0 0
9 1 1 1.3300000000000001e-01 1.0181012351309539e+01 -7.3630761598129135e+00 -1.0002562511967234e+01 0 0 0

Velocities

18 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
12 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
13 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
14 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
16 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
17 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
11 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
15 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
6 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
7 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
10 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
1 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
2 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
3 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
4 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
8 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
5 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
9 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00

Bonds

1 1 18 14
2 2 12 13
3 2 13 14
4 1 16 12
5 1 17 13
6 2 11 12
7 1 15 11
8 2 6 7
9 2 6 14
10 1 10 7
11 1 1 2
12 2 2 3
13 2 2 7
14 2 3 4
15 2 4 5
16 1 8 3
17 2 5 6
18 2 5 11
19 1 9 4

Angles

1 2 11 12 13
2 1 16 12 11
3 1 16 12 13
4 2 12 13 14
5 1 17 13 12
6 1 17 13 14
7 2 6 14 13
8 1 18 14 6
9 1 18 14 13
10 2 5 11 12
11 1 15 11 5
12 1 15 11 12
13 2 5 6 7
14 2 5 6 14
15 2 7 6 14
16 2 2 7 6
17 1 10 7 2
18 1 10 7 6
19 1 1 2 3
20 1 1 2 7
21 2 3 2 7
22 2 2 3 4
23 1 8 3 2
24 1 8 3 4
25 2 3 4 5
26 1 9 4 3
27 1 9 4 5
28 2 4 5 6
29 2 4 5 11
30 2 6 5 11

Dihedrals

1 1 16 12 11 5
2 3 11 12 13 14
3 1 16 12 13 14
4 2 16 12 13 17
5 1 17 13 12 11
6 3 12 13 14 6
7 1 17 13 14 6
8 2 17 13 14 18
9 1 18 14 6 5
10 1 18 14 6 7
11 1 18 14 13 12
12 1 15 11 5 4
13 1 15 11 5 6
14 3 5 11 12 13
15 1 15 11 12 13
16 2 15 11 12 16
17 3 5 6 7 2
18 3 14 6 7 2
19 3 5 6 14 13
20 3 7 6 14 13
21 1 10 7 2 3
22 1 10 7 6 5
23 1 10 7 6 14
24 1 1 2 3 4
25 2 1 2 3 8
26 3 7 2 3 4
27 1 1 2 7 6
28 2 1 2 7 10
29 3 3 2 7 6
30 1 8 3 2 7
31 3 2 3 4 5
32 1 8 3 4 5
33 2 8 3 4 9
34 1 9 4 3 2
35 3 3 4 5 6
36 3 3 4 5 11
37 1 9 4 5 6
38 1 9 4 5 11
39 3 4 5 6 7
40 3 4 5 6 14
41 3 11 5 6 7
42 3 11 5 6 14
43 3 4 5 11 12
44 3 6 5 11 12

Impropers

1 1 16 12 13 11
2 1 17 13 14 12
3 1 18 14 13 6
4 1 15 11 12 5
5 2 5 6 7 14
6 1 10 7 6 2
7 1 1 2 3 7
8 1 8 3 4 2
9 1 9 4 5 3
10 2 4 5 6 11