AMBER Archive (2004)

Subject: Re: AMBER: Ewald calculation using PME for charged system

From: David A. Case (case_at_scripps.edu)
Date: Tue Mar 09 2004 - 16:58:29 CST

On Tue, Mar 09, 2004, Byungchan Kim wrote:
> >
> > As far as I know, ewald calculation for electrostatics should be performed
> > on neutral system. But I found several articles in which I think ewald was
> > performed on charged system. I mean total net charge of the molecular
> > system is not zero. So is it correct to use ewald for charged system?

Ewald (or PME) on charged systems implicitly include a uniform "neutralizing
plasma" that makes the whole system net neutral.

See http://amber.scripps.edu/Questions/mail/103.html.

...dac
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