Re: how to calculate partial charge for ligand based on CHARMM principle?

From: Jeffrey Potoff (
Date: Thu Jul 21 2011 - 12:02:49 CDT

On 7/21/2011 12:49 PM, AB wrote:
> Hello:
> I've got a modified small peptide and I would like to calculate the
> partial charge for the non-standard group in this derived peptide. For
> it would be used for MD simulation based on CHARMM FF, so I am
> wondering how can I calculate partial charge for the non-standard
> group based on CHARMM principle?
> Thank you very much

Jeffrey J. Potoff
Associate Professor			  Wayne State University		
Department of Chemical Engineering and Materials Science
5050 Anthony Wayne Dr			  Phone:(313)577-9357		
Detroit, MI 48202  	                  Fax:  (313)578-5815

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