[gmx-developers] aliphatic bare carbon

[David van der Spoel]

On Tue, 2003-09-23 at 16:26, Lakshmi Padmavathi wrote:
> dear gromacs users,
> 
>       if a carbon is bare carbon which is not aromatic (aliphatic bare 
> carbon), which atom type can i give. there is no atom type regarding 
> aliphatic bare carbon. it is very common in many molecules. 
> for example if a carbon bonded with four atoms, or three atoms and one double 
> bond.
> 
> could you suggest me which atome type i should include?
> 
you do not specify a force field. For OPLS it is well defined, e.g. the
Ca carbon. In the gromos force field something related to that might be
fine too.
> 
> thanks in advance
> 
> sincerely,
> 
> 
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-- 
Groeten, David.
________________________________________________________________________
Dr. David van der Spoel, 	Dept. of Cell & Mol. Biology
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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