Mercurial > repos > marcel > caddsuite_linux_x86_64

comparison CADDSuite-1.0.1/data/OpenBabel/mmffdfsb.par @ 9:2cff9609f2c7

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author marcel
date Tue, 15 Nov 2011 10:40:26 -0500
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8:9ab6da6cd36c 9:2cff9609f2c7
1 *
2 * Copyright (c) Merck and Co., Inc., 1994
3 * All Rights Reserved
4 *
5 * MMFF Default Stretch-Bend Parameters
6 * Row in
7 * Periodic Table
8 * IR JR KR F(I_J,K) F(K_J,I)
9 0 1 0 0.15 0.15
10 0 1 1 0.10 0.30
11 0 1 2 0.05 0.35
12 0 1 3 0.05 0.35
13 0 1 4 0.05 0.35
14 0 2 0 0.00 0.00
15 0 2 1 0.00 0.15
16 0 2 2 0.00 0.15
17 0 2 3 0.00 0.15
18 0 2 4 0.00 0.15
19 1 1 1 0.30 0.30
20 1 1 2 0.30 0.50
21 1 1 3 0.30 0.50
22 1 1 4 0.30 0.50
23 2 1 2 0.50 0.50
24 2 1 3 0.50 0.50
25 2 1 4 0.50 0.50
26 3 1 3 0.50 0.50
27 3 1 4 0.50 0.50
28 4 1 4 0.50 0.50
29 1 2 1 0.30 0.30
30 1 2 2 0.25 0.25
31 1 2 3 0.25 0.25
32 1 2 4 0.25 0.25
33 2 2 2 0.25 0.25
34 2 2 3 0.25 0.25
35 2 2 4 0.25 0.25
36 3 2 3 0.25 0.25
37 3 2 4 0.25 0.25
38 4 2 4 0.25 0.25
39 $