AMBER Archive (2005)

Subject: Re: AMBER: creating residues - charge assign problems

• Previous message: FyD: "Re: AMBER: RESP charge fitting for N-methylguanine cation"
• In reply to: Hayden Eastwood: "AMBER: creating residues - charge assign problems"
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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.

...dac

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• Previous message: FyD: "Re: AMBER: RESP charge fitting for N-methylguanine cation"
• In reply to: Hayden Eastwood: "AMBER: creating residues - charge assign problems"
• Messages sorted by: [ date ] [ thread ] [ subject ] [ author ]