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M-M_pre.mol
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325 lines (307 loc) · 9.84 KB
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# LAMMPS Molecule File
# Licensed under CC BY 4.0
# By Simon Gravelle, Cecilia M. S. Alvares, Jacob R. Gissinger, and Axel Kohlmeyer
# Please cite doi.org/10.48550/arXiv.2503.14020
# Find more on GitHub: https://github.com/lammpstutorials
# 2styrene_unreacted
32 atoms
32 bonds
48 angles
64 dihedrals
16 impropers
Coords
1 13.465814590 0.682534277 -1.658940911
2 14.397815704 1.221534133 -1.658940911
3 12.235815048 1.392534137 -1.658940911
4 12.235815048 2.892534256 -1.658940911
5 11.005815506 0.682534277 -1.658940911
6 10.073815346 1.221534133 -1.658940911
7 11.005815506 -0.737465739 -1.658940911
8 10.073815346 -1.276464581 -1.658940911
9 12.235815048 -1.447464824 -1.658940911
10 12.235815048 -2.524465084 -1.658940911
11 13.465814590 -0.737465739 -1.658940911
12 14.397815704 -1.276464581 -1.658940911
13 13.101815224 3.297534943 -1.301940918
14 10.957815170 3.441534996 -2.220940590
15 11.007814407 4.183535576 -2.319940567
16 10.314815521 2.618533611 -2.514940262
17 18.663515091 0.855481565 -1.372127652
18 19.595514297 1.394481659 -1.372127652
19 17.433511734 1.565481424 -1.372127652
20 17.433511734 3.065481663 -1.372127652
21 16.203512192 0.855481565 -1.372127652
22 15.271511078 1.394481659 -1.372127652
23 16.203512192 -0.564518392 -1.372127652
24 15.271511078 -1.103518248 -1.372127652
25 17.433511734 -1.274518251 -1.372127652
26 17.433511734 -2.351518154 -1.372127652
27 18.663515091 -0.564518392 -1.372127652
28 19.595514297 -1.103518248 -1.372127652
29 18.299512863 3.470481873 -1.015127659
30 16.155511856 3.614481926 -1.934127688
31 16.205513000 4.356481552 -2.033127785
32 15.512512207 2.791481972 -2.228127480
Types
1 cp
2 hc
3 cp
4 c=1
5 cp
6 hc
7 cp
8 hc
9 cp
10 hc
11 cp
12 hc
13 hc
14 c=
15 hc
16 hc
17 cp
18 hc
19 cp
20 c=1
21 cp
22 hc
23 cp
24 hc
25 cp
26 hc
27 cp
28 hc
29 hc
30 c=
31 hc
32 hc
Charges
1 -0.129000
2 0.123700
3 0.026600
4 -0.018200
5 -0.129000
6 0.123700
7 -0.173400
8 0.140300
9 -0.113400
10 0.128800
11 -0.173400
12 0.140300
13 0.051800
14 -0.069600
15 0.035400
16 0.035400
17 -0.129000
18 0.123700
19 0.026600
20 -0.018200
21 -0.129000
22 0.123700
23 -0.173400
24 0.140300
25 -0.113400
26 0.128800
27 -0.173400
28 0.140300
29 0.051800
30 -0.069600
31 0.035400
32 0.035400
Molecules
1 1
2 1
3 1
4 1
5 1
6 1
7 1
8 1
9 1
10 1
11 1
12 1
13 1
14 1
15 1
16 1
17 1
18 1
19 1
20 1
21 1
22 1
23 1
24 1
25 1
26 1
27 1
28 1
29 1
30 1
31 1
32 1
Bonds
1 cp-hc 1 2
2 cp-cp 1 3
3 cp-cp 1 11
4 cp-c=1 3 4
5 cp-cp 3 5
6 hc-c=1 13 4
7 c=1-c= 4 14
8 cp-hc 5 6
9 cp-cp 5 7
10 cp-hc 7 8
11 cp-cp 7 9
12 cp-hc 9 10
13 cp-cp 9 11
14 cp-hc 11 12
15 hc-c= 15 14
16 hc-c= 16 14
17 cp-hc 17 18
18 cp-cp 17 19
19 cp-cp 17 27
20 cp-c=1 19 20
21 cp-cp 19 21
22 hc-c=1 29 20
23 c=1-c= 20 30
24 cp-hc 21 22
25 cp-cp 21 23
26 cp-hc 23 24
27 cp-cp 23 25
28 cp-hc 25 26
29 cp-cp 25 27
30 cp-hc 27 28
31 hc-c= 31 30
32 hc-c= 32 30
Angles
1 cp-cp-hc 3 1 2
2 cp-cp-hc 11 1 2
3 cp-cp-cp 3 1 11
4 cp-cp-c=1 1 3 4
5 cp-cp-cp 1 3 5
6 cp-cp-c=1 5 3 4
7 cp-c=1-hc 3 4 13
8 cp-c=1-c= 3 4 14
9 hc-c=1-c= 13 4 14
10 cp-cp-hc 3 5 6
11 cp-cp-cp 3 5 7
12 cp-cp-hc 7 5 6
13 cp-cp-hc 5 7 8
14 cp-cp-cp 5 7 9
15 cp-cp-hc 9 7 8
16 cp-cp-hc 7 9 10
17 cp-cp-cp 7 9 11
18 cp-cp-hc 11 9 10
19 cp-cp-cp 1 11 9
20 cp-cp-hc 1 11 12
21 cp-cp-hc 9 11 12
22 hc-c=-c=1 15 14 4
23 hc-c=-c=1 16 14 4
24 hc-c=-hc 15 14 16
25 cp-cp-hc 19 17 18
26 cp-cp-hc 27 17 18
27 cp-cp-cp 19 17 27
28 cp-cp-c=1 17 19 20
29 cp-cp-cp 17 19 21
30 cp-cp-c=1 21 19 20
31 cp-c=1-hc 19 20 29
32 cp-c=1-c= 19 20 30
33 hc-c=1-c= 29 20 30
34 cp-cp-hc 19 21 22
35 cp-cp-cp 19 21 23
36 cp-cp-hc 23 21 22
37 cp-cp-hc 21 23 24
38 cp-cp-cp 21 23 25
39 cp-cp-hc 25 23 24
40 cp-cp-hc 23 25 26
41 cp-cp-cp 23 25 27
42 cp-cp-hc 27 25 26
43 cp-cp-cp 17 27 25
44 cp-cp-hc 17 27 28
45 cp-cp-hc 25 27 28
46 hc-c=-c=1 31 30 20
47 hc-c=-c=1 32 30 20
48 hc-c=-hc 31 30 32
Dihedrals
1 hc-cp-cp-c=1 2 1 3 4
2 cp-cp-cp-hc 5 3 1 2
3 cp-cp-cp-c=1 11 1 3 4
4 cp-cp-cp-cp 11 1 3 5
5 cp-cp-cp-hc 9 11 1 2
6 hc-cp-cp-hc 2 1 11 12
7 cp-cp-cp-cp 3 1 11 9
8 cp-cp-cp-hc 3 1 11 12
9 cp-cp-c=1-hc 1 3 4 13
10 cp-cp-c=1-c= 1 3 4 14
11 cp-cp-c=1-hc 5 3 4 13
12 cp-cp-c=1-c= 5 3 4 14
13 cp-cp-cp-hc 1 3 5 6
14 cp-cp-cp-cp 1 3 5 7
15 hc-cp-cp-c=1 6 5 3 4
16 cp-cp-cp-c=1 7 5 3 4
17 cp-c=1-c=-hc 3 4 14 15
18 cp-c=1-c=-hc 3 4 14 16
19 hc-c=1-c=-hc 13 4 14 15
20 hc-c=1-c=-hc 13 4 14 16
21 cp-cp-cp-hc 3 5 7 8
22 cp-cp-cp-cp 3 5 7 9
23 hc-cp-cp-hc 6 5 7 8
24 cp-cp-cp-hc 9 7 5 6
25 cp-cp-cp-hc 5 7 9 10
26 cp-cp-cp-cp 5 7 9 11
27 hc-cp-cp-hc 8 7 9 10
28 cp-cp-cp-hc 11 9 7 8
29 cp-cp-cp-cp 7 9 11 1
30 cp-cp-cp-hc 7 9 11 12
31 cp-cp-cp-hc 1 11 9 10
32 hc-cp-cp-hc 10 9 11 12
33 hc-cp-cp-c=1 18 17 19 20
34 cp-cp-cp-hc 21 19 17 18
35 cp-cp-cp-c=1 27 17 19 20
36 cp-cp-cp-cp 27 17 19 21
37 cp-cp-cp-hc 25 27 17 18
38 hc-cp-cp-hc 18 17 27 28
39 cp-cp-cp-cp 19 17 27 25
40 cp-cp-cp-hc 19 17 27 28
41 cp-cp-c=1-hc 17 19 20 29
42 cp-cp-c=1-c= 17 19 20 30
43 cp-cp-c=1-hc 21 19 20 29
44 cp-cp-c=1-c= 21 19 20 30
45 cp-cp-cp-hc 17 19 21 22
46 cp-cp-cp-cp 17 19 21 23
47 hc-cp-cp-c=1 22 21 19 20
48 cp-cp-cp-c=1 23 21 19 20
49 cp-c=1-c=-hc 19 20 30 31
50 cp-c=1-c=-hc 19 20 30 32
51 hc-c=1-c=-hc 29 20 30 31
52 hc-c=1-c=-hc 29 20 30 32
53 cp-cp-cp-hc 19 21 23 24
54 cp-cp-cp-cp 19 21 23 25
55 hc-cp-cp-hc 22 21 23 24
56 cp-cp-cp-hc 25 23 21 22
57 cp-cp-cp-hc 21 23 25 26
58 cp-cp-cp-cp 21 23 25 27
59 hc-cp-cp-hc 24 23 25 26
60 cp-cp-cp-hc 27 25 23 24
61 cp-cp-cp-cp 23 25 27 17
62 cp-cp-cp-hc 23 25 27 28
63 cp-cp-cp-hc 17 27 25 26
64 hc-cp-cp-hc 26 25 27 28
Impropers
1 cp-cp-cp-hc 3 1 11 2
2 cp-cp-cp-c=1 1 3 5 4
3 cp-c=1-hc-c= 3 4 13 14
4 cp-cp-cp-hc 3 5 7 6
5 cp-cp-cp-hc 5 7 9 8
6 cp-cp-cp-hc 7 9 11 10
7 cp-cp-cp-hc 1 11 9 12
8 hc-c=-hc-c=1 15 14 16 4
9 cp-cp-cp-hc 19 17 27 18
10 cp-cp-cp-c=1 17 19 21 20
11 cp-c=1-hc-c= 19 20 29 30
12 cp-cp-cp-hc 19 21 23 22
13 cp-cp-cp-hc 21 23 25 24
14 cp-cp-cp-hc 23 25 27 26
15 cp-cp-cp-hc 17 27 25 28
16 hc-c=-hc-c=1 31 30 32 20