186 lines
6.1 KiB
Plaintext
186 lines
6.1 KiB
Plaintext
LAMMPS data file. msi2lmp v3.9.7 / 24 Oct 2015 / CGCMM for naphthalene-class1
|
|
|
|
18 atoms
|
|
19 bonds
|
|
30 angles
|
|
44 dihedrals
|
|
10 impropers
|
|
|
|
2 atom types
|
|
2 bond types
|
|
2 angle types
|
|
3 dihedral types
|
|
2 improper types
|
|
|
|
0.064669444 20.064669444 xlo xhi
|
|
-20.061369444 -0.061369444 ylo yhi
|
|
-20.006684444 -0.006684444 zlo zhi
|
|
|
|
Masses
|
|
|
|
1 1.007970 # h
|
|
2 12.011150 # cp
|
|
|
|
Pair Coeffs # lj/cut/coul/long
|
|
|
|
1 0.0380000011 2.4499714540 # h
|
|
2 0.1479999981 3.6170487995 # cp
|
|
|
|
Bond Coeffs # harmonic
|
|
|
|
1 363.4164 1.0800 # h-cp
|
|
2 480.0000 1.3400 # cp-cp
|
|
|
|
Angle Coeffs # harmonic
|
|
|
|
1 37.0000 120.0000 # h-cp-cp
|
|
2 90.0000 120.0000 # cp-cp-cp
|
|
|
|
Dihedral Coeffs # harmonic
|
|
|
|
1 3.0000 -1 2 # h-cp-cp-cp
|
|
2 3.0000 -1 2 # h-cp-cp-h
|
|
3 3.0000 -1 2 # cp-cp-cp-cp
|
|
|
|
Improper Coeffs # cvff
|
|
|
|
1 0.3700 -1 2 # h-cp-cp-cp
|
|
2 0.3700 -1 2 # cp-cp-cp-cp
|
|
|
|
Atoms # full
|
|
|
|
1 1 1 0.132000 6.500000000 -9.500000000 -10.000000000 0 0 0 # h
|
|
2 1 2 -0.128000 7.599900000 -9.500000000 -10.000000000 0 0 0 # cp
|
|
3 1 2 -0.127000 8.288980000 -8.262840000 -10.000000000 0 0 0 # cp
|
|
4 1 2 -0.117000 9.661860000 -8.228710000 -10.001500000 0 0 0 # cp
|
|
5 1 2 -0.037000 10.406020000 -9.440000000 -10.006040000 0 0 0 # cp
|
|
6 1 2 -0.036000 9.719960000 -10.680950000 -10.004000000 0 0 0 # cp
|
|
7 1 2 -0.117000 8.297670000 -10.682850000 -10.001160000 0 0 0 # cp
|
|
8 1 1 0.131000 7.705780000 -7.329930000 -9.996380000 0 0 0 # h
|
|
9 1 1 0.133000 10.206130000 -7.272850000 -10.002830000 0 0 0 # h
|
|
10 1 1 0.132000 7.770540000 -11.648530000 -10.000400000 0 0 0 # h
|
|
11 1 2 -0.119000 11.828680000 -9.441740000 -10.010130000 0 0 0 # cp
|
|
12 1 2 -0.127000 12.527620000 -10.622850000 -10.015250000 0 0 0 # cp
|
|
13 1 2 -0.127000 11.844840000 -11.863540000 -10.015940000 0 0 0 # cp
|
|
14 1 2 -0.118000 10.470950000 -11.888220000 -10.009030000 0 0 0 # cp
|
|
15 1 1 0.132000 12.355170000 -8.475370000 -10.009670000 0 0 0 # h
|
|
16 1 1 0.131000 13.627550000 -10.611020000 -10.018380000 0 0 0 # h
|
|
17 1 1 0.133000 12.414260000 -12.804680000 -10.020060000 0 0 0 # h
|
|
18 1 1 0.131000 9.938140000 -12.850570000 -10.009550000 0 0 0 # h
|
|
|
|
Bonds
|
|
|
|
1 1 1 2
|
|
2 2 2 3
|
|
3 2 2 7
|
|
4 2 3 4
|
|
5 1 8 3
|
|
6 2 4 5
|
|
7 1 9 4
|
|
8 2 5 6
|
|
9 2 5 11
|
|
10 2 6 7
|
|
11 2 6 14
|
|
12 1 10 7
|
|
13 2 11 12
|
|
14 1 15 11
|
|
15 2 12 13
|
|
16 1 16 12
|
|
17 2 13 14
|
|
18 1 17 13
|
|
19 1 18 14
|
|
|
|
Angles
|
|
|
|
1 1 1 2 3
|
|
2 1 1 2 7
|
|
3 2 3 2 7
|
|
4 2 2 3 4
|
|
5 1 8 3 2
|
|
6 1 8 3 4
|
|
7 2 3 4 5
|
|
8 1 9 4 3
|
|
9 1 9 4 5
|
|
10 2 4 5 6
|
|
11 2 4 5 11
|
|
12 2 6 5 11
|
|
13 2 5 6 7
|
|
14 2 5 6 14
|
|
15 2 7 6 14
|
|
16 2 2 7 6
|
|
17 1 10 7 2
|
|
18 1 10 7 6
|
|
19 2 5 11 12
|
|
20 1 15 11 5
|
|
21 1 15 11 12
|
|
22 2 11 12 13
|
|
23 1 16 12 11
|
|
24 1 16 12 13
|
|
25 2 12 13 14
|
|
26 1 17 13 12
|
|
27 1 17 13 14
|
|
28 2 6 14 13
|
|
29 1 18 14 6
|
|
30 1 18 14 13
|
|
|
|
Dihedrals
|
|
|
|
1 1 1 2 3 4
|
|
2 2 1 2 3 8
|
|
3 3 7 2 3 4
|
|
4 1 8 3 2 7
|
|
5 1 1 2 7 6
|
|
6 2 1 2 7 10
|
|
7 3 3 2 7 6
|
|
8 1 10 7 2 3
|
|
9 3 2 3 4 5
|
|
10 1 9 4 3 2
|
|
11 1 8 3 4 5
|
|
12 2 8 3 4 9
|
|
13 3 3 4 5 6
|
|
14 3 3 4 5 11
|
|
15 1 9 4 5 6
|
|
16 1 9 4 5 11
|
|
17 3 4 5 6 7
|
|
18 3 4 5 6 14
|
|
19 3 11 5 6 7
|
|
20 3 11 5 6 14
|
|
21 3 4 5 11 12
|
|
22 1 15 11 5 4
|
|
23 3 6 5 11 12
|
|
24 1 15 11 5 6
|
|
25 3 5 6 7 2
|
|
26 1 10 7 6 5
|
|
27 3 14 6 7 2
|
|
28 1 10 7 6 14
|
|
29 3 5 6 14 13
|
|
30 1 18 14 6 5
|
|
31 3 7 6 14 13
|
|
32 1 18 14 6 7
|
|
33 3 5 11 12 13
|
|
34 1 16 12 11 5
|
|
35 1 15 11 12 13
|
|
36 2 15 11 12 16
|
|
37 3 11 12 13 14
|
|
38 1 17 13 12 11
|
|
39 1 16 12 13 14
|
|
40 2 16 12 13 17
|
|
41 3 12 13 14 6
|
|
42 1 18 14 13 12
|
|
43 1 17 13 14 6
|
|
44 2 17 13 14 18
|
|
|
|
Impropers
|
|
|
|
1 1 1 2 3 7
|
|
2 1 8 3 4 2
|
|
3 1 9 4 5 3
|
|
4 2 4 5 6 11
|
|
5 2 5 6 7 14
|
|
6 1 10 7 6 2
|
|
7 1 15 11 12 5
|
|
8 1 16 12 13 11
|
|
9 1 17 13 14 12
|
|
10 1 18 14 13 6
|
|
|