Mercurial > repos > marcel > caddsuite_linux_x86_64
diff CADDSuite-1.5/data/OpenBabel/mmffdfsb.par @ 15:ac342506cd4e draft
CADDSuite version 1.5
| author | Marcel Schumann <schumann.marcel@gmail.com> |
|---|---|
| date | Tue, 24 Jul 2012 11:08:49 -0400 |
| parents | |
| children |
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--- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/CADDSuite-1.5/data/OpenBabel/mmffdfsb.par Tue Jul 24 11:08:49 2012 -0400 @@ -0,0 +1,39 @@ +* +* Copyright (c) Merck and Co., Inc., 1994 +* All Rights Reserved +* +* MMFF Default Stretch-Bend Parameters +* Row in +* Periodic Table +* IR JR KR F(I_J,K) F(K_J,I) + 0 1 0 0.15 0.15 + 0 1 1 0.10 0.30 + 0 1 2 0.05 0.35 + 0 1 3 0.05 0.35 + 0 1 4 0.05 0.35 + 0 2 0 0.00 0.00 + 0 2 1 0.00 0.15 + 0 2 2 0.00 0.15 + 0 2 3 0.00 0.15 + 0 2 4 0.00 0.15 + 1 1 1 0.30 0.30 + 1 1 2 0.30 0.50 + 1 1 3 0.30 0.50 + 1 1 4 0.30 0.50 + 2 1 2 0.50 0.50 + 2 1 3 0.50 0.50 + 2 1 4 0.50 0.50 + 3 1 3 0.50 0.50 + 3 1 4 0.50 0.50 + 4 1 4 0.50 0.50 + 1 2 1 0.30 0.30 + 1 2 2 0.25 0.25 + 1 2 3 0.25 0.25 + 1 2 4 0.25 0.25 + 2 2 2 0.25 0.25 + 2 2 3 0.25 0.25 + 2 2 4 0.25 0.25 + 3 2 3 0.25 0.25 + 3 2 4 0.25 0.25 + 4 2 4 0.25 0.25 +$