[gmx-developers] plans for mdrun features to deprecate in GROMACS 5.0

Shirts, Michael (mrs5pt) mrs5pt at eservices.virginia.edu
Mon Sep 16 17:04:20 CEST 2013

> Berk, the use of OpenMP on a single node ... Should work indeed. We tried this
> for REMD using one node per replica each having exotic bonded terms, but we
> failed for reason I forgot.

Was this Hamiltonia replica exchange in 4.6?  If so, let me know about any
failures to see if it's a problem with insufficient documentation or an
underlying bug with the REMD/exotic bonded interaction that needs to be

Michael Shirts
Assistant Professor
Department of Chemical Engineering
University of Virginia
michael.shirts at virginia.edu

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