[gmx-users] table extension

Berk Hess gmx3 at hotmail.com
Thu Aug 27 16:50:06 CEST 2009

There is a misunderstanding here about noticing.

For efficiency reasons, the code does not check if atoms are beyond the table length.
So the code does not care about or notice anything.
However, you do care, since you do not want random forces.
(Although in nearly all cases the force will be, or zero: fine, no artifacts,
or 10^30: immediate crash of mdrun).


Date: Thu, 27 Aug 2009 17:18:13 +0300
Subject: Re: [gmx-users] table extension
From: omermar at gmail.com
To: gmx-users at gromacs.org

But what if the gmx code did notice it?  
Koby Levy research group,
Weizmann Institute of Science. 
FAX: 972-77-444-7905

On Thu, Aug 27, 2009 at 16:21, Mark Abraham <Mark.Abraham at anu.edu.au> wrote:

It would look up a non-random energy and force. If the code never noticed the distance was out-of-range, it won't notice it come back into range either.

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