[gmx-users] PME/Ewald

[mn2 at hw.ac.uk]

Hi Jason,

Thank you very much for your mails which were very informative to me.

With best regards,

Abu

On Wed, 30 Mar 2005 13:33:17 -0500, Jason de Joannis <jdejoan at emory.edu> 
wrote:

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