[gmx-users] TREMD in development version

[David van der Spoel]

N-J.M. Macaluso wrote:
> Hi,
> 
>    I have a question regarding the implementation of temperature replica 
> exchange MD (TREMD) in the development version of Gromacs. Is it 
> possible to simulate more than one replica on one processor? As far as I 
> know, the distributed version 3.3 can only accept one replica per 
> processor.
> 
In principle yes (it is implemented). Be careful about the CVS version 
because it is still under rapid development.

-- 
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
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