Which namd to use

From: Maxime Boissonneault (maxime.boissonneault_at_calculquebec.ca)
Date: Fri Nov 20 2015 - 07:29:45 CST

A user of our cluster asked for us to install

His need is to be able to perform replica exchanges, and he says that
only this version allowed him to do so. We have an older 2.9 version of
NAMD that we compiled, and apparently it does not support replica exchanges.

The thing is, we have a cluster with non-blocking QDR Infiniband. We
usually compile Namd from source, with MPI.

What version would you recommend me to install, and if it's a
compilation from source, what should be the compilation options to
enable replica exchanges ?


Maxime Boissonneault
Analyste de calcul - Calcul Québec, Université Laval
Président - Comité de coordination du soutien à la recherche de Calcul Québec
Team lead - Research Support National Team, Compute Canada
Instructeur Software Carpentry
Ph. D. en physique

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