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

[David]

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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