[gmx-users] Whats the difference between pbc = xyz and pbc = full?

[David van der Spoel]

Gale, Ella wrote:
> 
> Hi,
> 
> I'm using GROMACS-3.2.1 and I notice it has 2 periodic boundary 
> conditions 'xyz' and 'full'
> 
> Could anyone enlighten me as to what the difference in implimentation of 
> these two options is, please? And also what types of systems they are 
> designed to work 
> on.                                                                                                                                                                                                                                                                                                                                        
> The 'full' option is not mentioned in the manual.

xyz is faster and not all algorithms are implemented with full. 
Bottomline is that you need full only with inifinite crystals or e.g. 
crabon nanotubes.
> 
> Thank you in advance,
> 
> Ella Gale
> 
> 
> ------------------------------------------------------------------------
> 
> _______________________________________________
> gmx-users mailing list    gmx-users at gromacs.org
> http://www.gromacs.org/mailman/listinfo/gmx-users
> Please don't post (un)subscribe requests to the list. Use the 
> www interface or send it to gmx-users-request at gromacs.org.
> Can't post? Read http://www.gromacs.org/mailing_lists/users.php


-- 
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
++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++