spoel at xray.bmc.uu.se
Wed Jul 20 21:48:09 CEST 2005
On Wed, 2005-07-20 at 20:08 +0100, M.Naser wrote:
> Hi David,
please don't call everyone on the list (1000+ persons) David...
> What is the difference between pbc=xyz and pbc=full? How would you disable
> pbc in z direction?
pbc = full is a different algorithm for special cases like infinite
crystals. It is also somewhat slower.
Turn pbc in one direction can be done by extending the box by a factor
of three typically (adding vacuum that is).
> With regards,
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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://xray.bmc.uu.se/~spoel
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