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lammps/tools/msi2lmp/test/reference/naphthalene-class2a.data2
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LAMMPS data file via write_data, version 8 Jul 2013-ICMS, timestep = 98
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 0.023 2.878
2 0.068 3.915
Bond Coeffs
1 1.0982 372.825 -803.453 894.317
2 1.417 470.836 -627.618 1327.63
Angle Coeffs
1 117.94 35.1558 -12.4682 0
2 118.9 61.0226 -34.9931 0
BondBond Coeffs
1 1.0795 1.0982 1.417
2 68.2856 1.417 1.417
BondAngle Coeffs
1 24.2183 20.0033 1.0982 1.417
2 28.8708 28.8708 1.417 1.417
Dihedral Coeffs
1 0 0 3.9661 0 0 0
2 0 0 2.35 0 0 0
3 8.3667 0 1.2 0 0 0
AngleAngleTorsion Coeffs
1 -4.8141 117.94 118.9
2 0.3598 117.94 117.94
3 0 118.9 118.9
EndBondTorsion Coeffs
1 0 -0.4669 0 0 -6.8958 0 1.0982 1.417
2 0 -0.689 0 0 -0.689 0 1.0982 1.0982
3 -0.1185 6.3204 0 -0.1185 6.3204 0 1.417 1.417
MiddleBondTorsion Coeffs
1 0 -1.1521 0 1.417
2 0 4.8228 0 1.417
3 27.5989 -2.312 0 1.417
BondBond13 Coeffs
1 0 1.0982 1.417
2 0 1.0982 1.0982
3 0 1.417 1.417
AngleTorsion Coeffs
1 0 2.7147 0 0 2.5014 0 117.94 118.9
2 0 2.4501 0 0 2.4501 0 117.94 117.94
3 1.9767 1.0239 0 1.9767 1.0239 0 118.9 118.9
Improper Coeffs
1 4.8912 0
2 7.1794 0
AngleAngle Coeffs
1 0 0 0 117.94 118.9 117.94
2 0 0 0 118.9 118.9 118.9
Atoms
18 1 1 1.3100000000000001e-01 9.9487022180093980e+00 -1.2849748427559264e+01 -1.0010504003439099e+01 0 0 0
12 1 2 -1.2700000000000000e-01 1.2520846915774049e+01 -1.0625663688248771e+01 -1.0014405328689238e+01 0 0 0
13 1 2 -1.2700000000000000e-01 1.1844212199281994e+01 -1.1845657354371886e+01 -1.0014332993692367e+01 0 0 0
14 1 2 -1.1799999999999999e-01 1.0466674070419641e+01 -1.1880556083935771e+01 -1.0010504764596092e+01 0 0 0
16 1 1 1.3100000000000001e-01 1.3620065660176959e+01 -1.0612563463208044e+01 -1.0017478920420221e+01 0 0 0
17 1 1 1.3300000000000001e-01 1.2415023730220357e+01 -1.2785120859817384e+01 -1.0017350089339878e+01 0 0 0
11 1 2 -1.1899999999999999e-01 1.1820841728823794e+01 -9.4387138057719042e+00 -1.0010673683794284e+01 0 0 0
15 1 1 1.3200000000000001e-01 1.2368664766714549e+01 -8.4859993762855694e+00 -1.0010776846738001e+01 0 0 0
6 1 2 -3.5999999999999997e-02 9.7188884743895176e+00 -1.0684840165818599e+01 -1.0006621898698230e+01 0 0 0
7 1 2 -1.1700000000000001e-01 8.3085309527568967e+00 -1.0684019031377654e+01 -1.0002672283171174e+01 0 0 0
10 1 1 1.3200000000000001e-01 7.7608354162349773e+00 -1.1636802955256535e+01 -1.0002528299096834e+01 0 0 0
1 1 1 1.3200000000000001e-01 6.5092989587008319e+00 -9.5102878026956912e+00 -9.9959836665163273e+00 0 0 0
2 1 2 -1.2800000000000000e-01 7.6084966163994165e+00 -9.4970881586449742e+00 -9.9989873022282900e+00 0 0 0
3 1 2 -1.2700000000000000e-01 8.2850906951385568e+00 -8.2770972469694417e+00 -9.9990415885428927e+00 0 0 0
4 1 2 -1.1700000000000001e-01 9.6626270967053642e+00 -8.2421245290551415e+00 -1.0002857817871146e+01 0 0 0
8 1 1 1.3100000000000001e-01 7.7142569824132652e+00 -7.3376784990217265e+00 -9.9960149279341213e+00 0 0 0
5 1 2 -3.6999999999999998e-02 1.0410468476134197e+01 -9.4378162933090248e+00 -1.0006707916831116e+01 0 0 0
9 1 1 1.3300000000000001e-01 1.0180525041706254e+01 -7.2728722586526144e+00 -1.0002877668400698e+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
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