[gmx-users] Atom type of the carbon atom in S=C- for Gromacsforce filed?

[Zhiguo Liu]

Dear David,
     I can't find the bond parameter for the double bond "-C=S" in both Gromos87 and Gromos96 force field, maybe this is where the problem lies. Any idea?
	

======= 2005-05-25 00:38:49 you wrote=======

>On Tue, 2005-05-24 at 23:31 +0800, Zhiguo Liu wrote:
>> Dear gmx-users
>>                                                                           N
>>                                                                           |
>>    Dundee generates atom type of "CB" for the carbon atom of such form  S=C-N. 
>> However, this carbon atom is not located in any aromatic cycle. I doubt the type should be "C" instead of "CB". 
>>    Any suggestion is welcome.
>CB is old gromos 87 terminology for bare carbon, i.e. carbon without H.
>In gromos96 it is replaced by C.
>> 	
>> 
>> 
>> Best regard! 				
>> 
>> Zhiguo Liu
>> zgliu at iris3.simm.ac.cn
>> 2005-05-24
>> 
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>-- 
>David.
>________________________________________________________________________
>David van der Spoel, PhD, Assoc. Prof., Molecular Biophysics group,
>Dept. of Cell and Molecular Biology, Uppsala University.
>Husargatan 3, Box 596,          75124 Uppsala, Sweden
>phone:  46 18 471 4205          fax: 46 18 511 755
>spoel at xray.bmc.uu.se    spoel at gromacs.org   http://xray.bmc.uu.se/~spoel
>++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
>
>

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Best regard!
 
				 
¡¡¡¡¡¡¡¡¡¡¡¡¡¡¡¡Zhiguo Liu
¡¡¡¡¡¡¡¡¡¡¡¡¡¡¡¡zgliu at iris3.simm.ac.cn
¡¡¡¡¡¡¡¡¡¡¡¡¡¡¡¡¡¡¡¡2005-05-25