[gmx-users] waterbug fixed + infinite systems support improved

[Kay Gottschalk]

Could you please specify a bit what the water-bug is? I just started  
some water calculations...
Thnaks,
Kay.

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  
> should
> 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
Tel: ++972-8-9343639
Herzl St. 1
Rehovot 76100
Israel