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

Smith, Micholas D. smithmd at ornl.gov
Fri Apr 14 13:49:10 CEST 2017

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

The number of replica is about 60. How can I solve this problem? Can you
advice me, please?

Best regards,
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