[gmx-developers] Nr of graph edges per atom and distance restraints

[David van der Spoel]

>
>> I've implemented this in the CVS head branch, and it works fine at 
>> least with particle decomposition. Question is whether we want this in 
>> 3.3 as well?  It is not a lot of work, so that's not the problem.
> 
> You mean count everything, fill and the shrink?
> I think it would be nice to have in 3.3, if we are ever going to release 
> a 3.3.2.
> 
>>
>> One does get problems with inconsistent shifts as soon as one has 
>> distances larger than half the box though...
>>
> That can never be avoided.
> One should then increase the box size.
> 
This is now in CVS for 3.3 and the head branch.

-- 
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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