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toluene.mol
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# LAMMPS molecule file for toluene
# Created using atb2lammps
# https://github.com/simongravelle/atb2lammps
15 atoms
18 bonds
24 angles
30 dihedrals
6 impropers
Coords
1 2.9569387 -0.0001001703 0.020059804
2 1.869848 -4.0543e-05 0.0142810205
3 1.1649256 -1.206531 0.0028868527
4 1.7015644 -2.152314 -3.73554e-05
5 -0.23228681 -1.2031252 -0.014203071
6 -0.7719083 -2.1484842 -0.023192773
7 -0.9533905 -1.90113e-05 -0.01883903
8 -2.4653547 0.0001158056 0.004785914
9 -2.8467135 -0.0013410633 1.0350679
10 -2.8740103 0.88819194 -0.4894407
11 -2.8741179 -0.8865633 -0.49189997
12 -0.23229048 1.2031232 -0.01625308
13 -0.77177024 2.1484606 -0.026245127
14 1.1649321 1.2064005 0.0029745752
15 1.7016177 2.1521926 0.0010355691
Types
1 2
2 3
3 3
4 2
5 3
6 2
7 3
8 1
9 2
10 2
11 2
12 3
13 2
14 3
15 2
Charges
1 0.134
2 -0.184
3 -0.087
4 0.123
5 -0.271
6 0.147
7 0.296
8 -0.439
9 0.123
10 0.123
11 0.123
12 -0.271
13 0.147
14 -0.087
15 0.123
Bonds
1 1 1 2
2 2 2 3
3 2 2 14
4 1 3 4
5 2 3 5
6 1 5 6
7 3 5 7
8 4 7 8
9 3 7 12
10 1 8 9
11 1 8 10
12 1 8 11
13 1 12 13
14 2 12 14
15 1 14 15
16 5 5 14
17 5 3 12
18 5 2 7
Angles
1 2 1 2 3
2 2 1 2 14
3 3 3 2 14
4 2 2 3 4
5 3 2 3 5
6 2 4 3 5
7 2 3 5 6
8 3 3 5 7
9 2 6 5 7
10 3 5 7 8
11 3 5 7 12
12 3 8 7 12
13 4 7 8 9
14 4 7 8 10
15 4 7 8 11
16 1 9 8 10
17 1 9 8 11
18 1 10 8 11
19 2 7 12 13
20 3 7 12 14
21 2 13 12 14
22 3 2 14 12
23 2 2 14 15
24 2 12 14 15
Dihedrals
1 3 1 2 3 4
2 3 1 2 3 5
3 3 1 2 14 12
4 3 1 2 14 15
5 3 2 3 5 6
6 1 2 3 5 7
7 1 3 2 14 12
8 3 3 2 14 15
9 3 3 5 7 8
10 1 3 5 7 12
11 3 4 3 5 6
12 3 4 3 5 7
13 2 5 7 8 9
14 3 5 7 8 10
15 3 5 7 8 11
16 3 5 7 12 13
17 1 5 7 12 14
18 3 6 5 7 8
19 3 6 5 7 12
20 1 2 14 12 7
21 3 7 12 14 15
22 3 8 7 12 13
23 3 8 7 12 14
24 3 9 8 7 12
25 3 10 8 7 12
26 3 11 8 7 12
27 3 2 14 12 13
28 3 13 12 14 15
29 3 4 3 2 14
30 1 5 3 2 14
Impropers
1 1 7 5 8 12
2 1 5 3 6 7
3 1 3 2 4 5
4 1 2 1 3 14
5 1 14 2 12 15
6 1 12 7 13 14