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lammps/examples/USER/quip/methane-box-8.data
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LAMMPS data file. CGCMM style. atom_style full generated by VMD/TopoTools v1.1 on Sat Oct 22 17:48:43 BST 2016. Original generated with Packmol
40 atoms
32 bonds
48 angles
0 dihedrals
0 impropers
2 atom types
1 bond types
1 angle types
0 dihedral types
0 improper types
-0.499095 8.410905 xlo xhi
-0.270629 8.639371 ylo yhi
0.131683 9.041683 zlo zhi
# Pair Coeffs
#
# 1 CT
# 2 HC
# Bond Coeffs
#
# 1 CT-HC
# Angle Coeffs
#
# 1 HC-CT-HC
Masses
1 12.011000 # CT
2 1.008000 # HC
Atoms
1 1 1 -0.240000 3.937038 0.677603 7.362249 # CT
2 1 2 0.060000 4.193022 1.709034 7.595834 # HC
3 1 2 0.060000 2.905136 0.486052 7.649386 # HC
4 1 2 0.060000 4.596317 0.007308 7.909996 # HC
5 1 2 0.060000 4.053670 0.507989 6.293814 # HC
6 2 1 -0.240000 6.131801 2.711096 0.901469 # CT
7 2 2 0.060000 6.787439 1.886720 0.628555 # HC
8 2 2 0.060000 5.728610 3.167652 -0.000171 # HC
9 2 2 0.060000 6.696346 3.453106 1.462433 # HC
10 2 2 0.060000 5.314820 2.336948 1.515051 # HC
11 3 1 -0.240000 5.723143 6.225007 1.430856 # CT
12 3 2 0.060000 5.585279 6.712817 2.393651 # HC
13 3 2 0.060000 5.584847 6.951755 0.632938 # HC
14 3 2 0.060000 4.994507 5.424203 1.322354 # HC
15 3 2 0.060000 6.727906 5.811248 1.374455 # HC
16 4 1 -0.240000 5.573754 5.038579 4.999124 # CT
17 4 2 0.060000 4.512787 5.184293 5.191620 # HC
18 4 2 0.060000 6.006150 5.966299 4.629893 # HC
19 4 2 0.060000 5.703088 4.256326 4.253924 # HC
20 4 2 0.060000 6.073008 4.747398 5.921016 # HC
21 5 1 -0.240000 2.108870 2.623461 3.348534 # CT
22 5 2 0.060000 2.886488 2.470897 2.602897 # HC
23 5 2 0.060000 1.382727 3.341833 2.973541 # HC
24 5 2 0.060000 2.554989 3.003606 4.265288 # HC
25 5 2 0.060000 1.611274 1.677549 3.552431 # HC
26 6 1 -0.240000 6.106165 2.015183 5.526875 # CT
27 6 2 0.060000 6.075817 2.038391 4.439456 # HC
28 6 2 0.060000 6.076127 0.982573 5.868599 # HC
29 6 2 0.060000 5.248943 2.554122 5.925227 # HC
30 6 2 0.060000 7.023739 2.485633 5.874240 # HC
31 7 1 -0.240000 0.644265 2.699668 7.212713 # CT
32 7 2 0.060000 0.403413 2.521819 6.166625 # HC
33 7 2 0.060000 0.098429 1.993976 7.835627 # HC
34 7 2 0.060000 0.361861 3.715309 7.482326 # HC
35 7 2 0.060000 1.713326 2.567585 7.366300 # HC
36 8 1 -0.240000 0.588072 6.428183 7.473536 # CT
37 8 2 0.060000 0.540903 6.363141 6.388417 # HC
38 8 2 0.060000 -0.008121 5.629967 7.910991 # HC
39 8 2 0.060000 0.197701 7.391140 7.796481 # HC
40 8 2 0.060000 1.621770 6.328495 7.798280 # HC
Bonds
1 1 1 3
2 1 1 5
3 1 1 2
4 1 1 4
5 1 6 7
6 1 6 9
7 1 6 8
8 1 6 10
9 1 11 14
10 1 11 13
11 1 11 12
12 1 11 15
13 1 16 17
14 1 16 18
15 1 16 19
16 1 16 20
17 1 21 22
18 1 21 24
19 1 21 25
20 1 21 23
21 1 26 27
22 1 26 28
23 1 26 29
24 1 26 30
25 1 31 33
26 1 31 32
27 1 31 34
28 1 31 35
29 1 36 38
30 1 36 37
31 1 36 39
32 1 36 40
Angles
1 1 3 1 5
2 1 2 1 3
3 1 3 1 4
4 1 2 1 5
5 1 4 1 5
6 1 2 1 4
7 1 7 6 9
8 1 7 6 8
9 1 7 6 10
10 1 8 6 9
11 1 9 6 10
12 1 8 6 10
13 1 13 11 14
14 1 12 11 14
15 1 14 11 15
16 1 12 11 13
17 1 13 11 15
18 1 12 11 15
19 1 17 16 18
20 1 17 16 19
21 1 17 16 20
22 1 18 16 19
23 1 18 16 20
24 1 19 16 20
25 1 22 21 24
26 1 22 21 25
27 1 22 21 23
28 1 24 21 25
29 1 23 21 24
30 1 23 21 25
31 1 27 26 28
32 1 27 26 29
33 1 27 26 30
34 1 28 26 29
35 1 28 26 30
36 1 29 26 30
37 1 32 31 33
38 1 33 31 34
39 1 33 31 35
40 1 32 31 34
41 1 32 31 35
42 1 34 31 35
43 1 37 36 38
44 1 38 36 39
45 1 38 36 40
46 1 37 36 39
47 1 37 36 40
48 1 39 36 40
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