1 |
begin ShapeInfo |
2 |
#name mass I_xx I_yy I_zz |
3 |
samples/ethylBenzene_RB_0 106.165 410.762 338.759 111.218 |
4 |
end ShapeInfo |
5 |
|
6 |
begin ContactFunctions |
7 |
#l m sin or cos coeff (Ang) |
8 |
0 0 cos 6.0085 |
9 |
1 0 cos 0.394919 |
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2 0 cos 2.82267 |
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2 1 cos -0.100458 |
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2 2 cos -0.527139 |
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3 1 cos 0.355331 |
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3 2 cos 0.170143 |
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4 0 cos -0.156938 |
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6 0 cos 0.516559 |
17 |
7 0 cos 0.0635204 |
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end ContactFunctions |
19 |
|
20 |
begin RangeFunctions |
21 |
#l m sin or cos coeff (Ang) |
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0 0 cos 3.88764 |
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1 1 cos 0.319314 |
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2 0 cos -0.404484 |
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2 1 cos 0.0644329 |
26 |
2 1 sin 0.0511127 |
27 |
2 2 cos 0.247505 |
28 |
3 0 cos -0.0949118 |
29 |
3 1 cos -0.129815 |
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3 2 cos -0.0405526 |
31 |
4 0 cos -0.153572 |
32 |
4 1 sin -0.0442154 |
33 |
5 0 cos 0.409055 |
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6 0 cos 0.0911014 |
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6 1 cos 0.0447591 |
36 |
end RangeFunctions |
37 |
|
38 |
begin StrengthFunctions |
39 |
#l m sin or cos coeff (kcal/mol) |
40 |
0 0 cos 1.44163 |
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1 0 cos -0.30813 |
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1 1 cos 0.0664078 |
43 |
2 0 cos -1.29737 |
44 |
2 1 cos 0.159284 |
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2 2 cos 0.527609 |
46 |
3 0 cos 0.51455 |
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3 1 cos -0.269971 |
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3 2 cos -0.135995 |
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4 0 cos 0.676102 |
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4 1 cos -0.040923 |
51 |
4 2 cos -0.0701629 |
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5 0 cos -0.235968 |
53 |
5 1 cos 0.132981 |
54 |
6 0 cos -0.742867 |
55 |
6 2 cos 0.0150739 |
56 |
7 0 cos -0.0297167 |
57 |
7 1 cos -0.107851 |
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end StrengthFunctions |