[gmx-users] Shuffle/Sort and FEP

[David van der Spoel]

Maik Goette wrote:
> Dear all
> 
> I would like to use shuffle and sort for my FEP runs.
> Is there anything, one should look at, or does it work properly?
> 
> Regards
> 
Beware, there is no unsort. Unshuffle works.

-- 
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://xray.bmc.uu.se/~spoel
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