[gmx-users] Infinite CNT

David van der Spoel spoel at xray.bmc.uu.se
Tue Apr 24 11:51:26 CEST 2007

Daniel Cheong wrote:
> Oh that works!
> Ok.  This is going to seem dumb.  I had used pbc=xyz  because that's 
> what it says in the manual.  So how is that different than pbc=full?
> Thanks so much for your help!

pbc = xyz is slightly more efficient but it can not treat infinite 
molecules. pbc = full computes pbc for each interaction.

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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