[gmx-developers] Suggestion: move bonded forces in mdrun

Carsten Kutzner ckutzne at gwdg.de
Wed Jun 29 12:42:50 CEST 2005

On Wed, 29 Jun 2005, Berk Hess wrote:

> Do you mean that one could compensate for the larger bonded interaction load
> by doing less non-bonded interactions on such a cpu?

Yes, but that is not possible if PME is inbetween.

> But after looking in the code I was that also PME uses whole molecules,
> so it is very easy to change indeed.

Could anybody who has CVS write access do that change or is there
any reason against it?


Dr. Carsten Kutzner
Max Planck Institute for Biophysical Chemistry
Theoretical and Computational Biophysics Department
Am Fassberg 11
37077 Goettingen, Germany
Tel. +49-551-2012313, Fax: +49-551-2012302
eMail ckutzne at gwdg.de

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