[gmx-users] waterbug fixed + infinite systems support improved
kay.gottschalk at weizmann.ac.il
Sun Sep 7 17:13:00 CEST 2003
Could you please specify a bit what the water-bug is? I just started
some water calculations...
On Sunday, September 7, 2003, at 06:17 PM, David wrote:
> Dear GROMACS users and developers.
> This is to let you know that it seems like the water bug (involving
> parallel simulations with no water on the first processor) now has been
> resolved in the CVS version of gromacs.
> In addition I have improved the support for infinite systems, like
> nanotubes, or crystalline systems. Previously one had to set an
> environment variable (GMXFULLPBC) and would still get lots of error
> messages (and probably incorrect resultsfor at least the 1-4
> interactions). Now there is an mdp option
> pbc = full
> that implements this feature correctly. Note that the full option
> give the same results as xyz, but in theory be a bit slower (few %). I
> would also like reports on the relative performance of the options.
> In order to use these improvements you will at current have to download
> the CVS tree (see http://www.gromacs.org/developer/cvs_usage.php for
> more info).
> Obviously feedback is very welcome, as we are approaching another point
> release, and these were the most important remaining bugs as I see it.
> Please go ahead and test it!
> Groeten, David.
> Dr. David van der Spoel, Dept. of Cell and Molecular Biology
> Husargatan 3, Box 596, 75124 Uppsala, Sweden
> phone: 46 18 471 4205 fax: 46 18 511 755
> spoel at xray.bmc.uu.se spoel at gromacs.org http://xray.bmc.uu.se/~spoel
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Dr. Kay-E. Gottschalk
Department of Biological Chemistry
Weizmann Institute of Science
Herzl St. 1
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