annotate CADDSuite-1.1/data/OpenBabel/mmffvdw.par @ 6:decca54699e3

Uploaded Version 1.1

*
*                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
$