[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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