[AMBER] Choosing the number of replicas in NEB

From: Chris Bryant <csb61.case.edu>
Date: Fri, 3 Jun 2011 09:58:18 -0500


I am trying to test the relative amount of time needed to run NEB by varying
the amount of cpus I use. I am following the A5 Nudged Elastic Band method
tutorial and I don't quite understand where it is decided to use 32 replicas
(which would require a minimum of 32 cpus.) I was hoping to run the
simulation first on 16 cpus, but I don't understand how to make a group file
which contains only 16 replicas. Any help would be greatly appreciated.

Chris Bryant
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Received on Fri Jun 03 2011 - 08:00:02 PDT
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