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

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.mecklenf...@tu-braunschweig.de> wrote: > Hi, > > I'm new to

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

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 Stipendiat Technische Universität Braunschweig Institut für Thermodynamik Hans-Sommer-Straße 5 38106 Bra