| Revision: | 1649 |
| Committed: | Tue Oct 26 22:24:30 2004 UTC (19 years, 8 months ago) by gezelter |
| File size: | 1587 byte(s) |
| Log Message: | adding sample shape directory |
| # | User | Rev | Content |
|---|---|---|---|
| 1 | gezelter | 1649 | begin ShapeInfo |
| 2 | #name mass I_xx I_yy I_zz | ||
| 3 | samples/5CB 249.34 5080 4988.37 299.259 | ||
| 4 | end ShapeInfo | ||
| 5 | |||
| 6 | begin ContactFunctions | ||
| 7 | #l m sin or cos coeff (Ang) | ||
| 8 | 0 0 cos 6.67539 | ||
| 9 | 1 0 cos 0.149529 | ||
| 10 | 1 1 cos 0.635753 | ||
| 11 | 1 1 sin -0.751498 | ||
| 12 | 2 0 cos 6.69339 | ||
| 13 | 2 1 cos -0.273088 | ||
| 14 | 2 1 sin 0.424598 | ||
| 15 | 2 2 sin 0.313698 | ||
| 16 | 3 0 cos -0.319869 | ||
| 17 | 3 1 cos -0.29585 | ||
| 18 | 3 1 sin 0.333415 | ||
| 19 | 3 2 cos -0.123565 | ||
| 20 | 4 0 cos 3.6496 | ||
| 21 | 4 1 cos 0.0837039 | ||
| 22 | 4 1 sin -0.21244 | ||
| 23 | 4 2 cos -0.083588 | ||
| 24 | 5 0 cos -0.762534 | ||
| 25 | 5 1 cos -0.285864 | ||
| 26 | 5 1 sin 0.292037 | ||
| 27 | 6 0 cos 1.44609 | ||
| 28 | 6 1 cos 0.0903364 | ||
| 29 | 6 1 sin -0.127972 | ||
| 30 | 7 0 cos 0.197408 | ||
| 31 | 7 1 cos -0.118494 | ||
| 32 | 7 1 sin 0.191169 | ||
| 33 | end ContactFunctions | ||
| 34 | |||
| 35 | begin RangeFunctions | ||
| 36 | #l m sin or cos coeff (Ang) | ||
| 37 | 0 0 cos 5.44658 | ||
| 38 | 1 0 cos 0.0632037 | ||
| 39 | 1 1 cos -0.52882 | ||
| 40 | 1 1 sin 0.610472 | ||
| 41 | 2 0 cos 2.24084 | ||
| 42 | 2 1 sin -0.125628 | ||
| 43 | 2 2 sin -0.173986 | ||
| 44 | 3 0 cos -0.637874 | ||
| 45 | 3 1 cos -0.221694 | ||
| 46 | 3 1 sin 0.248658 | ||
| 47 | 4 0 cos -1.12188 | ||
| 48 | 4 1 cos 0.0670607 | ||
| 49 | 4 1 sin -0.174457 | ||
| 50 | 4 2 cos 0.0561655 | ||
| 51 | 5 0 cos 0.497503 | ||
| 52 | 6 0 cos -1.63769 | ||
| 53 | 6 1 sin 0.171199 | ||
| 54 | 7 0 cos 0.588257 | ||
| 55 | 7 1 cos 0.205997 | ||
| 56 | 7 1 sin -0.183177 | ||
| 57 | end RangeFunctions | ||
| 58 | |||
| 59 | begin StrengthFunctions | ||
| 60 | #l m sin or cos coeff (kcal/mol) | ||
| 61 | 0 0 cos 2.97757 | ||
| 62 | 1 0 cos 0.189304 | ||
| 63 | 1 1 cos -0.441276 | ||
| 64 | 1 1 sin 0.505029 | ||
| 65 | 2 0 cos -1.43847 | ||
| 66 | 2 1 cos 0.317575 | ||
| 67 | 2 1 sin -0.46598 | ||
| 68 | 2 2 sin -0.584705 | ||
| 69 | 3 1 cos 0.146781 | ||
| 70 | 3 1 sin -0.0780084 | ||
| 71 | 3 2 cos 0.191196 | ||
| 72 | 3 2 sin 0.0498085 | ||
| 73 | 4 0 cos -1.10883 | ||
| 74 | 4 1 cos -0.0799548 | ||
| 75 | 4 1 sin 0.304604 | ||
| 76 | 4 2 cos 0.120765 | ||
| 77 | 4 2 sin 0.0839781 | ||
| 78 | 5 0 cos 0.209929 | ||
| 79 | 5 1 cos 0.16519 | ||
| 80 | 5 1 sin -0.111474 | ||
| 81 | 5 2 sin -0.0399974 | ||
| 82 | 6 0 cos -0.299942 | ||
| 83 | 7 0 cos -0.394328 | ||
| 84 | 7 1 sin -0.0804759 | ||
| 85 | end StrengthFunctions |