[gmx-users] Replica exchange questions
baaden at smplinux.de
Tue Oct 11 15:10:46 CEST 2005
we are planning to use replica exchange very soon on a rather big system.
What is the current state in Gromacs ? Eg:
* which Gromacs version is recommended for replica exchange, 3.3 or CVS or some
custom version ?
* are there known bugs/shortcomings ?
* can the individual replicas be parallelized ? Eg could one run 20 replicas, each
using 16 procs or can a replica only run on a single CPU ?
* are there any RE tutorials for gromacs ?
Thanks in advance,
Dr. Marc Baaden - Institut de Biologie Physico-Chimique, Paris
mailto:baaden at smplinux.de - http://www.baaden.ibpc.fr
FAX: +33 15841 5026 - Tel: +33 15841 5176 ou +33 609 843217
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