[gmx-developers] replica exchange -- multiple cpus per replica

[David van der Spoel]

servaas michielssens wrote:
> Hi,
> 
> I changed the replica exchange code a little to do Hamiltonian replica
> exchange but because my system is large, it would be useful if I could
> use multiple cpus per replica. I was wondering if their are plans for
> this in gromacs4? And if so if someone can give some estimate when this
> will be released. (I was considering to do it myself, but since I 'm not
> an experienced programmer this could take me some time. But on the other
> hand could it be an interesting way to gain some experience :-).)
> 

this works fine in gmx4 for temperature remd and Berk Hess is working on 
Hamiltonian REMD as well. Check out the CVS code, but be very careful 
using it for production right now.

We just started talking about releasing a beta version, so we're still 
alpha.
> kind regards,
> 
> servaas michielssens
> 
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-- 
David van der Spoel, Ph.D.
Molec. Biophys. group, Dept. of Cell & Molec. Biol., Uppsala University.
Box 596, 75124 Uppsala, Sweden. Phone:	+46184714205. Fax: +4618511755.
spoel at xray.bmc.uu.se	spoel at gromacs.org   http://folding.bmc.uu.se