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lammps/tools/msi2lmp/test/reference/ethane-class2a.data2
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LAMMPS data file via write_data, version 24 Oct 2015-ICMS, timestep = 100
8 atoms
2 atom types
7 bonds
2 bond types
12 angles
2 angle types
9 dihedrals
1 dihedral types
8 impropers
2 improper types
2.1454500000000001e-01 1.0214544999999999e+01 xlo xhi
1.1418000000000000e-01 1.0114179999999999e+01 ylo yhi
-1.0000145000000000e+01 -1.4500000000000000e-04 zlo zhi
Masses
1 12.0112
2 1.00797
Pair Coeffs # lj/class2/coul/cut
1 0.062 3.854
2 0.023 2.878
Bond Coeffs # class2
1 1.53 299.67 -501.77 679.81
2 1.101 345 -691.89 844.6
Angle Coeffs # class2
1 110.77 41.453 -10.604 5.129
2 107.66 39.641 -12.921 -2.4318
BondBond Coeffs
1 3.3872 1.53 1.101
2 5.3316 1.101 1.101
BondAngle Coeffs
1 20.754 11.421 1.53 1.101
2 18.103 18.103 1.101 1.101
Dihedral Coeffs # class2
1 -0.1432 0 0.0617 0 -0.153 0
AngleAngleTorsion Coeffs
1 -12.564 110.77 110.77
EndBondTorsion Coeffs
1 0.213 0.312 0.0777 0.213 0.312 0.0777 1.101 1.101
MiddleBondTorsion Coeffs
1 -14.261 -0.5322 -0.4864 1.53
BondBond13 Coeffs
1 0 1.101 1.101
AngleTorsion Coeffs
1 -0.8085 0.5569 -0.2466 -0.8085 0.5569 -0.2466 110.77 110.77
Improper Coeffs # class2
1 0 0
2 0 0
AngleAngle Coeffs
1 0.2738 -0.4825 0.2738 110.77 107.66 110.77
2 -0.3157 -0.3157 -0.3157 107.66 107.66 107.66
Atoms # full
1 1 1 -8.0000000000000002e-02 4.4544123665337896e+00 5.1486516372092170e+00 -5.0006962362392784e+00 0 0 0
2 1 1 -8.0000000000000002e-02 5.9747371453052525e+00 5.0799344018788561e+00 -4.9995040022823884e+00 0 0 0
3 1 2 2.7000000000000000e-02 4.1025609324394567e+00 6.0613274359488347e+00 -5.5070580540513703e+00 0 0 0
4 1 2 2.7000000000000000e-02 4.0222670265180884e+00 4.2808733867818995e+00 -5.5237599275364175e+00 0 0 0
5 1 2 2.7000000000000000e-02 4.0608188439305533e+00 5.1567248480305103e+00 -3.9719768549622634e+00 0 0 0
6 1 2 2.7000000000000000e-02 6.4075897652590026e+00 5.9527908182889586e+00 -4.4851804392097590e+00 0 0 0
7 1 2 2.7000000000000000e-02 6.3265284020976820e+00 4.1718477784918555e+00 -4.4843929146465413e+00 0 0 0
8 1 2 2.7000000000000000e-02 6.3674455179161704e+00 5.0612896933698677e+00 -6.0285915710719840e+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
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
Impropers
1 1 2 1 3 4
2 1 2 1 3 5
3 1 2 1 4 5
4 2 3 1 4 5
5 1 1 2 6 7
6 1 1 2 6 8
7 1 1 2 7 8
8 2 6 2 7 8
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