Re: AMBER: parametrizacion partial charges

From: FyD <>
Date: Mon, 17 May 2004 17:37:02 +0200 (CEST)

Dear Gustavo,

> I am trying to reassign partial charges to a non-standar TRP. My
> model
> is ACE-TRP-NMA. Once I have the results I would change only the charges
> of the non-backbone atoms. I suppose that the group I want to change
> should have a total charge equal(but with opposite sign) that the rest
> of
> the TRP. What happend if this group that not satisfy this condition?
> What should I do to make this new aminoacid be neutral?

Highly similar questions (about neutral Arg) & answer can be found at:

See also:
Cieplak et al. J. Comput. Chem. 1995 16 1357-1377

And also:

Best regards, Francois

F.-Y. Dupradeau
The Scripps Research Institute, San Diego, CA
Faculte de Pharmacie, UPJV, Amiens, France
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Received on Mon May 17 2004 - 16:53:00 PDT
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