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

David van der Spoel spoel at xray.bmc.uu.se
Sat Apr 14 15:33:15 CEST 2007

>> 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 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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