[gmx-users] TREMD in development version

David van der Spoel spoel at xray.bmc.uu.se
Mon May 14 18:54:53 CEST 2007

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 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

More information about the gromacs.org_gmx-users mailing list