Re: Direction of the force in Pair interactions

From: Jim Phillips (jim_at_ks.uiuc.edu)
Date: Tue Aug 24 2004 - 11:06:52 CDT

Hi,

Yes. It's a bug. The NAMD 2.5 interaction force output is just wrong.
See http://www.ks.uiuc.edu/Research/namd/wiki/index.cgi?NamdKnownBugs

-Jim

On Tue, 24 Aug 2004, [iso-8859-1] Jérôme Hénin wrote:

> Hi all,
>
> In the NAMD manual, the section about pair interaction calculations reads "
> The displayed force is the force on atoms in group 1". I expect the force
> exerted on group 1 to be the opposite of the one exerted on group 2.
>
> However, when I swap the group flags, I obtain exactly the same force vectors,
> not the opposite.
>
> Has anyone got an explanation for this?
>
> Thanks,
> Jerome
>
> --
> Jérôme Hénin
> Equipe Dynamique des Assemblages Membranaires
> Université Henri Poincaré / CNRS UMR 7565
> B.P. 239 54506 Vandoeuvre-lès-Nancy Cedex
> Tel : (33) 3 83 68 43 95 Fax : (33) 3 83 68 43 71
> http://www.edam.uhp-nancy.fr/
>
>

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