[gmx-users] difference btw using pbc=xyz and pbc=full

[David van der Spoel]

On Fri, 2004-04-09 at 19:12, Bamidele Adisa wrote:
> hi David,
> thanks for ur prompt response to my last mail.
> what's the major difference btw using pbc=xyz and pbc=full, in terms of 
> executing an mdrun.
the way of computing pbc for bonded interaction. see appendix in manual
(is not completely correct maybe)
code is correct AFAIK
> is there any reference you can suggest that talks about it?
> and also, how does the use of pbc=full take care of large inconsistent shifts?
> thanks
> dele
> 
> ______________________
> Bamidele Adisa
> Dept of Chemical Engineering
> Clemson University
> Clemson, SC 29634-0909
> 864-654-0586
> ______________________
> 
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-- 
David.
________________________________________________________________________
David van der Spoel, PhD, Assist. 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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