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styrene.mol
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180 lines (162 loc) · 5.08 KB
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# LAMMPS Input File (License CC BY 4.0)
# By Simon Gravelle, Jacob R. Gissinger, and Axel Kohlmeyer
# The DOI will be added upon publication
# Find more on GitHub: https://github.com/lammpstutorials
# styrene_molecule
16 atoms
16 bonds
24 angles
32 dihedrals
8 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
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
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
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
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
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
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
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