[gmx-users] PME/Ewald

Jason de Joannis jdejoan at emory.edu
Wed Mar 30 20:33:17 CEST 2005

> Date: Wed, 30 Mar 2005 17:25:33 +0100 (BST)
> From: mn2 at hw.ac.uk
> Subject: Re: [gmx-users] PME/Ewald
> To: Discussion list for GROMACS users <gmx-users at gromacs.org>
> Message-ID: <1112199933.424ad2fd46c73 at wmail2.hw.ac.uk>
> Content-Type: text/plain; charset=ISO-8859-1
> Hi Jason,
> Thank you very much for your very informative mail. How about the accuracy
> of PME over the Ewald on a small system?
> With regards,
> Abu

Lattice summation techniques like Ewald, PME and MMM all converge. That
is in contrast, if I am not mistaken, to the reaction field method.
That is to say, you may choose any epsilon, no matter how small, and find
parameters for the summation that produce an error smaller than epsilon.
Therefore you need only choose PME parameters that provide your desired
accuracy. Various measures of accuracy as well as predictive formulas
exist in the literature for those doing precise work.


Jason de Joannis, Ph.D.
Emory University
1515 Pierce Dr, Atlanta, GA 30329
Phone: (404) 712-2983
Email: jdejoan at emory.edu

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