[gmx-users] Number of Compute Nodes in Gromacs Expanded Ensemble Simulations

[Michael Shirts]

Expanded ensemble doesn't require any special number of nodes (states are
visited sequentially, not in parallel) so the rules are the same as for any
other free energy simulation.

On Thu, Jun 18, 2015 at 4:46 AM, Andreas Mecklenfeld <
a.mecklenfeld at tu-braunschweig.de> wrote:

> Hi,
>
> I'm new to expanded ensemble simulations in Gromacs. Is there any rule of
> thumb for the most efficient number of compute nodes?
>
> Thanks in advance
> Andreas
>
> --
> M. Sc. Andreas Mecklenfeld
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