Re: AMBER: creating residues - charge assign problems

From: David A. Case <>
Date: Fri, 13 May 2005 09:43:41 -0700

On Fri, May 13, 2005, Hayden Eastwood wrote:

> 2. If not, which of the 2 strategies is the lesser of evils?
> i. i.e. "floating"
> type calculation: no net charge for unit but inaccurate connect atom charges
> ii. "cutting" type
> calculation: accurate connect atom charge but overall residue charge is
> non-zero

"i" is definitely better than "ii". See also the reply from Prof. Dupradeau.


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Received on Fri May 13 2005 - 17:53:00 PDT
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