1
2
3
4
5
6
7
8
9
10
11
12
13
14
15
16
17
18
19
20
21
22
23
24
25
26
27
28
29
30
31
32
33
34
35
36
37
38
39
40
41
42
43
44
45
46
47
48
49
50
51
52
53
54
55
56
57
58
59
60
61
62
63
64
65
66
67
68
69
70
71
72
73
74
75
76
77
78
79
80
81
82
83
84
85
86
87
88
89
90
91
92
93
94
95
96
97
98
99
100
101
102
|
LAMMPS Description
6 atoms
5 bonds
6 angles
4 dihedrals
6 impropers
2 atom types
3 bond types
# 1 C_H spaces
# 2 C_C
3 angle types
# 1 H_C_H
# 2 H_C_C spaces
2 dihedral types
# 1 H_C_C_H spaces
2 improper types
# 1 C_H_H_H spaces
-8.0 8.0 xlo xhi
-8.0 8.0 ylo yhi
-8.0 8.0 zlo zhi
Masses
1 12.011 # C
2 1.008 # H spaces
Pair Coeffs
1 0.076 3.55
2 0.03 2.42
PairIJ Coeffs
1 2 0.05 2.90
Bond Coeffs
1 340.0 1.08
2 549.0 1.34
Angle Coeffs
1 35.0 117.0
2 35.0 120.0
Dihedral Coeffs
1 0.0 14.0 0.0 0.0
Improper Coeffs
1 15.0 180.0
Atoms # full
1 1 1 0.00 -0.6695 0.0 0.0
2 1 1 0.00 0.6695 0.0 0.0
3 1 2 0.00 -1.23422 -0.85446 0.0
4 1 2 0.00 -1.23422 0.85446 0.0
5 1 2 0.00 1.23422 -0.85446 0.0
6 1 2 0.00 1.23422 0.85446 0.0
Bonds
1 2 1 2
2 1 1 3
3 1 1 4
4 1 2 5
5 1 2 6
Angles
1 1 3 1 4
2 1 5 2 6
3 2 2 1 3
4 2 2 1 4
5 2 1 2 5
6 2 1 2 6
Dihedrals
1 1 3 1 2 5
2 1 3 1 2 6
3 1 4 1 2 5
4 1 4 1 2 6
Impropers
1 1 1 2 5 6
2 1 1 2 6 5
3 1 2 1 3 4
4 1 2 1 4 3
5 1 3 1 2 4
6 1 5 1 2 6
|
