[gmx-users] Replica exchange simulations more than number of processor

[Thomas Piggot]

In addition, using another technique like REST2 may substantially reduce 
the numbers of replica's you need. Still, more compute is definitely 
recommended if you can get it.

Cheers

Tom

On 14/04/17 12:48, Smith, Micholas D. wrote:
> You can try over assignment of cores, but that will be horribly slow. Or use more than 1 node (if you can get it).
>
> ===================
> Micholas Dean Smith, PhD.
> Post-doctoral Research Associate
> University of Tennessee/Oak Ridge National Laboratory
> Center for Molecular Biophysics
>
> ________________________________________
> From: gromacs.org_gmx-users-bounces at maillist.sys.kth.se <gromacs.org_gmx-users-bounces at maillist.sys.kth.se> on behalf of Мижээ Батсайхан <b.mijiddorj at gmail.com>
> Sent: Friday, April 14, 2017 4:16 AM
> To: gromacs.org_gmx-users at maillist.sys.kth.se
> Subject: [gmx-users] Replica exchange simulations more than number of   processor
>
> Dear gmx users,
>
> I would like to simulate folding of a peptides. I have only 12 core
> processor, and I assumed the number of replica using temperature generator
> as following link
> http://folding.bmc.uu.se/remd/.
>
> The number of replica is about 60. How can I solve this problem? Can you
> advice me, please?
>
> Best regards,
> Mijee
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-- 
Dr Thomas Piggot
Visiting Fellow
University of Southampton, UK.