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lammps/tools/msi2lmp/test/reference/benzene-class2b.data2
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LAMMPS data file via write_data, version 8 Jul 2013-ICMS, timestep = 13
12 atoms
2 atom types
12 bonds
2 bond types
18 angles
2 angle types
24 dihedrals
3 dihedral types
6 impropers
1 improper types
-1.4180000000000000e-02 9.9858200000000004e+00 xlo xhi
-0.0000000000000000e+00 1.0000000000000000e+01 ylo yhi
-1.0000000000000000e+01 0.0000000000000000e+00 zlo zhi
Masses
1 1.00797
2 12.0112
Pair Coeffs
1 0.02 2.995
2 0.064 4.01
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 1.8769 0 0 0
3 8.3667 0 1.1932 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 -6.2741 1.0982 1.417
2 -1.7077 1.0982 1.0982
3 53 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
AngleAngle Coeffs
1 0 0 0 117.94 118.9 117.94
Atoms
1 1 1 1.0199999999999999e-01 2.4934740594722666e+00 5.0000000000000000e+00 -5.0000000000000000e+00 0 0 0
2 1 2 -1.0199999999999999e-01 3.5923803339560756e+00 4.9999999999999982e+00 -5.0000000000000000e+00 0 0 0
3 1 2 -1.0199999999999999e-01 4.2890818316483230e+00 6.2068241003441083e+00 -5.0000000000000000e+00 0 0 0
4 1 2 -1.0199999999999999e-01 5.6825581683516759e+00 6.2068241003441074e+00 -5.0000000000000000e+00 0 0 0
5 1 2 -1.0199999999999999e-01 6.3792596660439251e+00 4.9999999999999982e+00 -5.0000000000000000e+00 0 0 0
6 1 2 -1.0199999999999999e-01 5.6825581683516804e+00 3.7931758996558931e+00 -5.0000000000000000e+00 0 0 0
7 1 2 -1.0199999999999999e-01 4.2890818316483195e+00 3.7931758996558931e+00 -5.0000000000000000e+00 0 0 0
8 1 1 1.0199999999999999e-01 7.4781659405277336e+00 5.0000000000000000e+00 -5.0000000000000000e+00 0 0 0
9 1 1 1.0199999999999999e-01 3.7395991894266301e+00 7.1585464568095123e+00 -5.0000000000000000e+00 0 0 0
10 1 1 1.0199999999999999e-01 6.2320408105733698e+00 7.1585464568095132e+00 -5.0000000000000000e+00 0 0 0
11 1 1 1.0199999999999999e-01 6.2320408105733698e+00 2.8414535431904864e+00 -5.0000000000000000e+00 0 0 0
12 1 1 1.0199999999999999e-01 3.7395991894266305e+00 2.8414535431904868e+00 -5.0000000000000000e+00 0 0 0
Velocities
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
5 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
8 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
9 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
10 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
11 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
12 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
Bonds
1 1 1 2
2 2 2 3
3 2 2 7
4 2 3 4
5 2 4 5
6 2 5 6
7 2 6 7
8 1 8 5
9 1 9 3
10 1 10 4
11 1 11 6
12 1 12 7
Angles
1 1 1 2 3
2 1 1 2 7
3 2 3 2 7
4 2 2 3 4
5 1 9 3 2
6 1 9 3 4
7 2 3 4 5
8 1 10 4 3
9 1 10 4 5
10 1 8 5 4
11 2 4 5 6
12 1 8 5 6
13 2 5 6 7
14 1 11 6 5
15 1 11 6 7
16 2 2 7 6
17 1 12 7 2
18 1 12 7 6
Dihedrals
1 1 1 2 3 4
2 2 1 2 3 9
3 3 7 2 3 4
4 1 1 2 7 6
5 2 1 2 7 12
6 3 3 2 7 6
7 1 9 3 2 7
8 3 2 3 4 5
9 1 9 3 4 5
10 2 9 3 4 10
11 1 10 4 3 2
12 3 3 4 5 6
13 2 10 4 5 8
14 1 10 4 5 6
15 1 8 5 4 3
16 3 4 5 6 7
17 1 8 5 6 7
18 2 8 5 6 11
19 1 11 6 5 4
20 3 5 6 7 2
21 1 11 6 7 2
22 2 11 6 7 12
23 1 12 7 2 3
24 1 12 7 6 5
Impropers
1 1 1 2 3 7
2 1 9 3 4 2
3 1 10 4 5 3
4 1 8 5 4 6
5 1 11 6 7 5
6 1 12 7 6 2
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