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

[Carsten Kutzner]

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?

   Carsten



---------------------------------------------------
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
http://www.gwdg.de/~ckutzne