[gmx-users] pme & charged system
gmx3 at hotmail.com
Mon Sep 19 17:49:18 CEST 2005
>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
>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.
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