From: Jeffrey Potoff (jpotoff_at_chem1.eng.wayne.edu)
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
http://mackerell.umaryland.edu/~kenno/tutorial/
-- ====================================================================== Jeffrey J. Potoff jpotoff_at_chem1.eng.wayne.edu 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 http://potoff1.eng.wayne.edu ======================================================================
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