diff CADDSuite-1.5/data/OpenBabel/mmffvdw.par @ 7:bfab27640f5e draft

CADDSuite version 1.5
author Marcel Schumann <schumann.marcel@gmail.com>
date Tue, 24 Jul 2012 11:13:59 -0400
parents
children
line wrap: on
line diff
--- /dev/null	Thu Jan 01 00:00:00 1970 +0000
+++ b/CADDSuite-1.5/data/OpenBabel/mmffvdw.par	Tue Jul 24 11:13:59 2012 -0400
@@ -0,0 +1,105 @@
+*
+*                Copyright (c) Merck and Co., Inc., 1994
+*                         All Rights Reserved
+*
+*  power      B       Beta     DARAD      DAEPS
+*  0.25      0.2       12.       0.8        0.5      
+*
+*  type  alpha-i     N-i       A-i       G-i DA Symb   Origin
+*------------------------------------------------------------
+    1     1.050     2.490     3.890     1.282 - CR     E94
+    2     1.350     2.490     3.890     1.282 - C=C    E94
+    3     1.100     2.490     3.890     1.282 - C=O    E94
+    4     1.300     2.490     3.890     1.282 - CSP    E94
+    5     0.250     0.800     4.200     1.209 - HC     C94
+    6     0.70      3.150     3.890     1.282 A OR     C94
+    7     0.65      3.150     3.890     1.282 A O=C    C94
+    8     1.15      2.820     3.890     1.282 A NR     C94
+    9     0.90      2.820     3.890     1.282 A N=C    C94
+   10     1.000     2.820     3.890     1.282 A NC=O   E94
+   11     0.35      3.480     3.890     1.282 A F      C94
+   12     2.300     5.100     3.320     1.345 A CL     E94
+   13     3.400     6.000     3.190     1.359 A BR     E94
+   14     5.500     6.950     3.080     1.404 A I      E94
+   15     3.00      4.800     3.320     1.345 A S      C94
+   16     3.900     4.800     3.320     1.345 A S=C    E94
+   17     2.700     4.800     3.320     1.345 - SO     E94
+   18     2.100     4.800     3.320     1.345 - SO2    E94
+   19     4.500     4.200     3.320     1.345 - SI     E94
+   20     1.050     2.490     3.890     1.282 - CR3R   E94
+   21     0.150     0.800     4.200     1.209 D HOR    C94
+   22     1.100     2.490     3.890     1.282 - CR3R   E94
+   23     0.150     0.800     4.200     1.209 D HNR    C94
+   24     0.150     0.800     4.200     1.209 D HOCO   C94
+   25     1.600     4.500     3.320     1.345 - PO4    E94
+   26     3.600     4.500     3.320     1.345 A P      E94
+   27     0.150     0.800     4.200     1.209 D HN=C   C94
+   28     0.150     0.800     4.200     1.209 D HNCO   C94
+   29     0.150     0.800     4.200     1.209 D HOCC   C94
+   30     1.350     2.490     3.890     1.282 - CE4R   E94
+   31     0.150     0.800     4.200     1.209 D HOH    C94
+   32     0.75      3.150     3.890     1.282 A O2CM   C94
+   33     0.150     0.800     4.200     1.209 D HOS    C94
+   34     1.00      2.820     3.890     1.282 - NR+    C94
+   35     1.50      3.150     3.890     1.282 A OM     X94
+   36     0.150     0.800     4.200     1.209 D HNR+   C94
+   37     1.350     2.490     3.890     1.282 - CB     E94
+   38     0.85      2.820     3.890     1.282 A NPYD   C94
+   39     1.10      2.820     3.890     1.282 - NPYL   C94
+   40     1.00      2.820     3.890     1.282 A NC=C   E94
+   41     1.100     2.490     3.890     1.282 - CO2M   C94
+   42     1.000     2.820     3.890     1.282 A NSP    E94
+   43     1.000     2.820     3.890     1.282 A NSO2   E94
+   44     3.00      4.800     3.320     1.345 A STHI   C94
+   45     1.150     2.820     3.890     1.282 - NO2    E94
+   46     1.300     2.820     3.890     1.282 - N=O    E94
+   47     1.000     2.820     3.890     1.282 A NAZT   X94
+   48     1.200     2.820     3.890     1.282 A NSO    X94
+   49     1.00      3.150     3.890     1.282 - O+     X94
+   50     0.150     0.800     4.200     1.209 D HO+    C94
+   51     0.400     3.150     3.890     1.282 - O=+    E94
+   52     0.150     0.800     4.200     1.209 D HO=+   C94
+   53     1.000     2.820     3.890     1.282 - =N=    X94
+   54     1.30      2.820     3.890     1.282 - N+=C   C94
+   55     0.80      2.820     3.890     1.282 - NCN+   E94
+   56     0.80      2.820     3.890     1.282 - NGD+   E94
+   57     1.000     2.490     3.890     1.282 - CNN+   E94
+   58     0.80      2.820     3.890     1.282 - NPD+   E94
+   59     0.65      3.150     3.890     1.282 A OFUR   C94
+   60     1.800     2.490     3.890     1.282 A C%-    E94
+   61     0.800     2.820     3.890     1.282 A NR%    E94
+   62     1.300     2.820     3.890     1.282 A NM     X94
+   63     1.350     2.490     3.890     1.282 - C5A    E94
+   64     1.350     2.490     3.890     1.282 - C5B    E94
+   65     1.000     2.820     3.890     1.282 A N5A    E94
+   66     0.75      2.820     3.890     1.282 A N5B    C94
+   67     0.950     2.82      3.890     1.282 A N2OX   X94
+   68     0.90      2.82      3.890     1.282 A N3OX   C94
+   69     0.950     2.82      3.890     1.282 A NPOX   C94
+   70     0.87      3.150     3.890     1.282 A OH2    C94
+   71     0.150     0.800     4.200     1.209 D HS     C94
+   72     4.000     4.800     3.320     1.345 A SM     X94
+   73     3.000     4.800     3.320     1.345 - SMO2   X94
+   74     3.000     4.800     3.320     1.345 - =S=O   X94
+   75     4.000     4.500     3.320     1.345 A -P=C   X94
+   76     1.200     2.820     3.890     1.282 A N5M    X94
+   77     1.500     5.100     3.320     1.345 A CLO4   X94
+   78     1.350     2.490     3.890     1.282 - C5     X94
+   79     1.000     2.820     3.890     1.282 A N5     X94
+   80     1.000     2.490     3.890     1.282 - CIM+   C94
+   81     0.80      2.820     3.890     1.282 - NIM+   C94
+   82     0.950     2.82      3.890     1.282 A N5OX   X94
+   87     0.45      6.        4.        1.4   - FE+2   X94
+   88     0.55      6.        4.        1.4   - FE+3   X94
+   89     1.4       3.48      3.890     1.282 A F-     X94
+   90     4.5       5.100     3.320     1.345 A CL-    X94
+   91     6.0       6.000     3.190     1.359 A BR-    X94
+   92     0.15      2.        4.        1.3   - LI+    X94
+   93     0.4       3.5       4.        1.3   - NA+    X94
+   94     1.0       5.        4.        1.3   - K+     X94
+   95     0.43      6.        4.        1.4   - ZN+2   X94
+   96     0.9       5.        4.        1.4   - CA+2   X94
+   97     0.35      6.        4.        1.4   - CU+1   X94
+   98     0.40      6.        4.        1.4   - CU+2   X94
+   99     0.35      3.5       4.        1.3   - MG+2   X94
+$