[gmx-users] charges

[David van der Spoel]

On Fri, 2002-10-18 at 12:57, Luciane Vieira de Mello wrote:
> 
> Hello,
> 
> I want to run a MD for a protein and its ligand. However, the ligand
> topology is not available on gromacs.
>  So, I would like to know the easiest way to calculate atomic charges for
> small molecules?
the easiest way to get charges is using the prodrg server which uses
charges by analogy. There is no easy way however, and no standard recipe
like Amber has. 

> 
> thanks
> 
> 
> +-------------------------------------------------------------------------+
> |                  Dra. Luciane Vieira de Mello Rigden                    |
> | e-mail: mello at cenargen.embrapa.br                                       |
> | Embrapa Recursos Geneticos e Biotecnologia                              |
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> 
> 
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-- 
Groeten, David.
________________________________________________________________________
Dr. David van der Spoel, 	Biomedical center, Dept. of Biochemistry
Husargatan 3, Box 576,  	75123 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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