Newer
Older
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
103
104
105
106
107
108
109
110
111
112
113
114
115
116
117
118
119
120
121
122
123
124
125
126
127
128
129
130
131
132
133
134
135
136
137
138
139
140
141
142
143
144
145
146
147
148
149
150
151
152
153
154
155
156
157
158
159
160
161
162
163
164
165
166
167
168
169
170
171
172
173
174
175
176
177
178
179
LAMMPS data file from msi2lmp v3.8 for benzene-class2
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 0.0230000000 2.8780000000
2 0.0680000000 3.9150000000
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 2.3500 0.0000 0.0000 0.0000
3 8.3667 0.0000 1.2000 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 0.0000 1.0982 1.4170
2 0.0000 1.0982 1.0982
3 0.0000 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