Re: [AMBER] Choosing the number of replicas in NEB

From: Carlos Simmerling <>
Date: Fri, 3 Jun 2011 12:27:02 -0400

the number of beads controls the spatial resolution of the final path that
you obtain. Much depends on what you want to do with the results.

-ng in the script controls number of groups.

On Fri, Jun 3, 2011 at 10:58 AM, Chris Bryant <> wrote:

> Hi,
> 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.
> Thanks,
> Chris Bryant
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Received on Fri Jun 03 2011 - 09:30:03 PDT
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