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view CADDSuite-1.5/data/OpenBabel/mmffbndk.par @ 7:bfab27640f5e draft
CADDSuite version 1.5
| author | Marcel Schumann <schumann.marcel@gmail.com> |
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| date | Tue, 24 Jul 2012 11:13:59 -0400 |
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* * Copyright (c) Merck and Co., Inc., 1994 * All Rights Reserved * * MMFF BOND LENGTH, FORCE CONSTANT DEFAULT-RULE PARAMETERS * C94 = Fitted to ab-initio derived core MMFF94 force constants * E94 = Based on Herschberg/Laurie parameterization of Badger's rule * * species r0-ref kb-ref Source 1 6 1.084 5.15 C94 1 7 1.001 7.35 C94 1 8 0.947 9.10 C94 1 9 0.92 10.6 E94 1 14 1.48 2.3 E94 1 15 1.415 2.95 C94 1 16 1.326 4.30 C94 1 17 1.28 4.3 E94 1 35 1.41 4.2 E94 1 53 1.60 2.7 E94 6 6 1.512 3.80 C94 6 7 1.439 4.55 C94 6 8 1.393 5.40 C94 6 9 1.353 6.20 C94 6 14 1.86 2.6 E94 6 15 1.84 2.7 E94 6 16 1.812 2.85 C94 6 17 1.781 2.75 C94 6 35 1.94 2.6 E94 6 53 2.16 1.4 E94 7 7 1.283 6.00 C94 7 8 1.333 5.90 C94 7 9 1.36 5.9 E94 7 14 1.74 3.7 E94 7 15 1.65 4.8 E94 7 16 1.674 3.75 C94 7 17 1.75 3.5 E94 7 35 1.90 2.9 E94 7 53 2.10 1.6 E94 8 8 1.48 3.6 E94 8 9 1.42 4.6 E94 8 14 1.63 5.2 E94 8 15 1.66 4.7 E94 8 16 1.470 9.90 C94 8 17 1.70 4.1 E94 8 35 1.85 3.4 E94 8 53 2.05 1.6 E94 9 14 1.57 6.4 E94 9 15 1.54 7.1 E94 9 16 1.55 6.9 E94 14 14 2.32 1.3 E94 14 15 2.25 1.5 E94 14 16 2.15 2.0 E94 14 17 2.02 3.1 E94 14 35 2.19 2.1 E94 14 53 2.44 1.5 E94 15 15 2.21 1.7 E94 15 16 2.10 2.4 E94 15 17 2.03 3.0 E94 15 35 2.21 2.0 E94 15 53 2.47 1.4 E94 16 16 2.052 2.50 C94 16 17 2.04 2.9 E94 16 35 2.24 1.9 E94 16 53 2.40 1.7 E94 17 17 1.99 3.5 E94 35 35 2.28 2.4 E94 53 53 2.67 1.6 E94 $