Homec4science
Diffusion lammps (lammps-icms) Browse

lammps/tools/msi2lmp/test/reference/benzene-class2b.data
5f9001a59de0lammps-icms

Last Change
Raw File

benzene-class2b.data
View Options

LAMMPS data file from msi2lmp v3.8 for benzene-class2b
12 atoms
12 bonds
18 angles
24 dihedrals
6 impropers
2 atom types
2 bond types
2 angle types
3 dihedral types
1 improper types
-0.014180000 9.985820000 xlo xhi
-0.000000000 10.000000000 ylo yhi
-10.000000000 0.000000000 zlo zhi
Masses
1 1.007970
2 12.011150
Pair Coeffs
1 0.0200000000 2.9950000000
2 0.0640000000 4.0100000000
Bond Coeffs
1 1.0982 372.8251 -803.4526 894.3173
2 1.4170 470.8361 -627.6179 1327.6345
Angle Coeffs
1 117.9400 35.1558 -12.4682 0.0000
2 118.9000 61.0226 -34.9931 0.0000
Dihedral Coeffs
1 0.0000 0.0000 3.9661 0.0000 0.0000 0.0000
2 0.0000 0.0000 1.8769 0.0000 0.0000 0.0000
3 8.3667 0.0000 1.1932 0.0000 0.0000 0.0000
Improper Coeffs
1 4.8912 0.0000
BondBond Coeffs
1 1.0795 1.0982 1.4170
2 68.2856 1.4170 1.4170
BondAngle Coeffs
1 24.2183 20.0033 1.0982 1.4170
2 28.8708 28.8708 1.4170 1.4170
AngleAngle Coeffs
1 0.0000 0.0000 0.0000 117.9400 118.9000 117.9400
AngleAngleTorsion Coeffs
1 -4.8141 117.9400 118.9000
2 0.3598 117.9400 117.9400
3 0.0000 118.9000 118.9000
EndBondTorsion Coeffs
1 0.0000 -0.4669 0.0000 0.0000 -6.8958 0.0000 1.0982 1.4170
2 0.0000 -0.6890 0.0000 0.0000 -0.6890 0.0000 1.0982 1.0982
3 -0.1185 6.3204 0.0000 -0.1185 6.3204 0.0000 1.4170 1.4170
MiddleBondTorsion Coeffs
1 0.0000 -1.1521 0.0000 1.4170
2 0.0000 4.8228 0.0000 1.4170
3 27.5989 -2.3120 0.0000 1.4170
BondBond13 Coeffs
1 -6.2741 1.0982 1.4170
2 -1.7077 1.0982 1.0982
3 53.0000 1.4170 1.4170
AngleTorsion Coeffs
1 0.0000 2.7147 0.0000 0.0000 2.5014 0.0000 117.9400 118.9000
2 0.0000 2.4501 0.0000 0.0000 2.4501 0.0000 117.9400 117.9400
3 1.9767 1.0239 0.0000 1.9767 1.0239 0.0000 118.9000 118.9000
Atoms
1 1 1 0.102000 2.500000000 5.000000000 -5.000000000
2 1 2 -0.102000 3.594720000 5.000000000 -5.000000000
3 1 2 -0.102000 4.290270000 6.204730000 -5.000000000
4 1 2 -0.102000 5.681370000 6.204730000 -5.000000000
5 1 2 -0.102000 6.376920000 5.000000000 -5.000000000
6 1 2 -0.102000 5.681370000 3.795270000 -5.000000000
7 1 2 -0.102000 4.290270000 3.795270000 -5.000000000
8 1 1 0.102000 7.471640000 5.000000000 -5.000000000
9 1 1 0.102000 3.742910000 7.152785000 -5.000000000
10 1 1 0.102000 6.228730000 7.152785000 -5.000000000
11 1 1 0.102000 6.228730000 2.847215000 -5.000000000
12 1 1 0.102000 3.742910000 2.847215000 -5.000000000
Bonds
1 1 1 2
2 2 2 3
3 2 2 7
4 2 3 4
5 1 9 3
6 2 4 5
7 1 10 4
8 1 8 5
9 2 5 6
10 2 6 7
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 9 3 2 7
5 1 1 2 7 6
6 2 1 2 7 12
7 3 3 2 7 6
8 1 12 7 2 3
9 3 2 3 4 5
10 1 10 4 3 2
11 1 9 3 4 5
12 2 9 3 4 10
13 1 8 5 4 3
14 3 3 4 5 6
15 2 10 4 5 8
16 1 10 4 5 6
17 3 4 5 6 7
18 1 11 6 5 4
19 1 8 5 6 7
20 2 8 5 6 11
21 3 5 6 7 2
22 1 12 7 6 5
23 1 11 6 7 2
24 2 11 6 7 12
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
c4science · Help