Homec4science
Diffusion lammps (lammm-master) Browse

lammps/tools/msi2lmp/test/reference/ethane-class2b.data
5f9001a59de0lammm-master

Last Change
Raw File

ethane-class2b.data
View Options

LAMMPS data file from msi2lmp v3.8 for ethane-class2b
8 atoms
7 bonds
12 angles
9 dihedrals
8 impropers
2 atom types
2 bond types
2 angle types
1 dihedral types
2 improper 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 0.0540000000 4.0100000000
2 0.0200000000 2.9950000000
Bond Coeffs
1 1.5300 299.6700 -501.7700 679.8100
2 1.1010 345.0000 -691.8900 844.6000
Angle Coeffs
1 110.7700 41.4530 -10.6040 5.1290
2 107.6600 39.6410 -12.9210 -2.4318
Dihedral Coeffs
1 -0.1432 0.0000 0.0617 0.0000 -0.1083 0.0000
Improper Coeffs
1 0.0000 0.0000
2 0.0000 0.0000
BondBond Coeffs
1 3.3872 1.5300 1.1010
2 5.3316 1.1010 1.1010
BondAngle Coeffs
1 20.7540 11.4210 1.5300 1.1010
2 18.1030 18.1030 1.1010 1.1010
AngleAngle Coeffs
1 0.2738 -0.4825 0.2738 110.7700 107.6600 110.7700
2 -0.3157 -0.3157 -0.3157 107.6600 107.6600 107.6600
AngleAngleTorsion Coeffs
1 -12.5640 110.7700 110.7700
EndBondTorsion Coeffs
1 0.2130 0.3120 0.0777 0.2130 0.3120 0.0777 1.1010 1.1010
MiddleBondTorsion Coeffs
1 -14.2610 -0.5322 -0.4864 1.5300
BondBond13 Coeffs
1 0.0000 1.1010 1.1010
AngleTorsion Coeffs
1 -0.8085 0.5569 -0.2466 -0.8085 0.5569 -0.2466 110.7700 110.7700
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
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
c4science · Help