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comparison CADDSuite-1.5/data/OpenBabel/mmffbndk.par @ 15:ac342506cd4e draft

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CADDSuite version 1.5
author Marcel Schumann <schumann.marcel@gmail.com>
date Tue, 24 Jul 2012 11:08:49 -0400
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14:55c32b55c2c2 15:ac342506cd4e
1 *
2 * Copyright (c) Merck and Co., Inc., 1994
3 * All Rights Reserved
4 *
5 * MMFF BOND LENGTH, FORCE CONSTANT DEFAULT-RULE PARAMETERS
6 * C94 = Fitted to ab-initio derived core MMFF94 force constants
7 * E94 = Based on Herschberg/Laurie parameterization of Badger's rule
8 *
9 * species r0-ref kb-ref Source
10 1 6 1.084 5.15 C94
11 1 7 1.001 7.35 C94
12 1 8 0.947 9.10 C94
13 1 9 0.92 10.6 E94
14 1 14 1.48 2.3 E94
15 1 15 1.415 2.95 C94
16 1 16 1.326 4.30 C94
17 1 17 1.28 4.3 E94
18 1 35 1.41 4.2 E94
19 1 53 1.60 2.7 E94
20 6 6 1.512 3.80 C94
21 6 7 1.439 4.55 C94
22 6 8 1.393 5.40 C94
23 6 9 1.353 6.20 C94
24 6 14 1.86 2.6 E94
25 6 15 1.84 2.7 E94
26 6 16 1.812 2.85 C94
27 6 17 1.781 2.75 C94
28 6 35 1.94 2.6 E94
29 6 53 2.16 1.4 E94
30 7 7 1.283 6.00 C94
31 7 8 1.333 5.90 C94
32 7 9 1.36 5.9 E94
33 7 14 1.74 3.7 E94
34 7 15 1.65 4.8 E94
35 7 16 1.674 3.75 C94
36 7 17 1.75 3.5 E94
37 7 35 1.90 2.9 E94
38 7 53 2.10 1.6 E94
39 8 8 1.48 3.6 E94
40 8 9 1.42 4.6 E94
41 8 14 1.63 5.2 E94
42 8 15 1.66 4.7 E94
43 8 16 1.470 9.90 C94
44 8 17 1.70 4.1 E94
45 8 35 1.85 3.4 E94
46 8 53 2.05 1.6 E94
47 9 14 1.57 6.4 E94
48 9 15 1.54 7.1 E94
49 9 16 1.55 6.9 E94
50 14 14 2.32 1.3 E94
51 14 15 2.25 1.5 E94
52 14 16 2.15 2.0 E94
53 14 17 2.02 3.1 E94
54 14 35 2.19 2.1 E94
55 14 53 2.44 1.5 E94
56 15 15 2.21 1.7 E94
57 15 16 2.10 2.4 E94
58 15 17 2.03 3.0 E94
59 15 35 2.21 2.0 E94
60 15 53 2.47 1.4 E94
61 16 16 2.052 2.50 C94
62 16 17 2.04 2.9 E94
63 16 35 2.24 1.9 E94
64 16 53 2.40 1.7 E94
65 17 17 1.99 3.5 E94
66 35 35 2.28 2.4 E94
67 53 53 2.67 1.6 E94
68 $