[gmx-developers] proposed change to g_rdf with -nopbc

[David van der Spoel]

Yang Ye wrote:
> My system has an extensible rod-like structure which may elongate more 
> than half the diagonal distance. It is then desirable for g_rdf to count 
> this distance with -nopbc. I believer that g_rdf actually get this 
> distance but because it is out of the cut-off distance, it doesn't get 
> counted. To be consistent, -nopbc shall have a (possible) longest 
> cut-off distance for RDF calculation. Because max_cutoff2() doesn't 
> return such long distance, I add the code to get the diagonal length.
> 
I just put an update to the code in CVS. But the cutoff used with -nopbc 
was and is 3 times the largest box edge. That should suffice for you 
shouldn't it?

-- 
David.
________________________________________________________________________
David van der Spoel, PhD, Assoc. Prof., Molecular Biophysics group,
Dept. of Cell and Molecular Biology, Uppsala University.
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://folding.bmc.uu.se
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