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diff CADDSuite/data/OpenBabel/mmffbndk.par @ 3:ff6df146c0d5

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author marcel
date Sun, 26 Jun 2011 13:53:57 -0400
parents bac3c274238f
children
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--- /dev/null	Thu Jan 01 00:00:00 1970 +0000
+++ b/CADDSuite/data/OpenBabel/mmffbndk.par	Sun Jun 26 13:53:57 2011 -0400
@@ -0,0 +1,68 @@
+*
+*                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
+$