Newer
Older
1
2
3
4
5
6
7
8
9
10
11
12
13
14
15
16
17
18
19
20
21
22
23
24
25
26
27
28
29
30
31
32
33
34
35
36
37
38
39
40
41
42
43
44
45
46
47
48
49
50
51
52
53
54
55
56
57
58
59
60
61
62
63
64
65
66
67
LAMMPS data file via write_data, version 24 Oct 2015-ICMS, timestep = 16
5 atoms
3 atom types
3 bonds
2 bond types
1 angles
1 angle types
-2.0000000000000001e-01 9.8000000000000007e+00 xlo xhi
-2.0000000000000001e-01 9.8000000000000007e+00 ylo yhi
-5.0000000000000000e-01 9.5000000000000000e+00 zlo zhi
Masses
1 15.9994
2 1.00797
3 1.00797
Pair Coeffs # lj/class2/coul/cut
1 0.274 3.608
2 0.013 1.098
3 0.02 2.995
Bond Coeffs # class2
1 0.97 563.28 -1428.22 1902.12
2 0.7414 414 0 0
Angle Coeffs # class2
1 103.7 49.84 -11.6 -8
BondBond Coeffs
1 -9.5 0.97 0.97
BondAngle Coeffs
1 22.35 22.35 0.97 0.97
Atoms # full
1 2 1 -8.3399999999999996e-01 4.9290882176945097e+00 4.9290882639548759e+00 2.5000000000000000e+00 0 0 0
2 2 2 4.1699999999999998e-01 3.9735950727002165e+00 5.0973194765083036e+00 2.5000000000000000e+00 0 0 0
3 2 2 4.1699999999999998e-01 5.0973194689799799e+00 3.9735951232668252e+00 2.5000000000000000e+00 0 0 0
4 1 3 0.0000000000000000e+00 4.6251317425574490e+00 4.9999985647449563e+00 7.5000000000000000e+00 0 0 0
5 1 3 0.0000000000000000e+00 5.3748654980678428e+00 4.9999985715250368e+00 7.5000000000000000e+00 0 0 0
Velocities
1 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
2 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
3 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
4 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
5 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
Bonds
1 1 1 2
2 1 1 3
3 2 4 5
Angles
1 1 2 1 3