[gmx-users] pme & charged system

[Berk Hess]

>From: Erik Lindahl <lindahl at sbc.su.se>
>Reply-To: Discussion list for GROMACS users <gmx-users at gromacs.org>
>To: Discussion list for GROMACS users <gmx-users at gromacs.org>
>Subject: Re: [gmx-users] pme & charged system
>Date: Mon, 19 Sep 2005 17:05:18 +0200
>
>Hi Kay,
>
>There is an Ewald charge corretion term, which essentially  corresponds to 
>adjusting all your charges so the net total is 0.
>

This is not entirely correct.
The correction adds a background charge, which is distributed
uniformly over space, such that the net charge of the system is zero.

>Thus, it won't lead to any catastrophic infinite charge artefacts, so  
>unless you believe the specific positions of counterions might be  
>important I think you're safe.

Berk.