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 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 Braunschweig > Deutschland / Germany > > Tel: +49 (0)531 391-2634 > Fax: +49 (0)531 391-7814 > > http://www.ift-bs.de > > -- > Gromacs Users mailing list > > * Please search the archive at > http://www.gromacs.org/Support/Mailing_Lists/GMX-Users_List before > posting! > > * Can't post? Read http://www.gromacs.org/Support/Mailing_Lists > > * For (un)subscribe requests visit > https://maillist.sys.kth.se/mailman/listinfo/gromacs.org_gmx-users or > send a mail to gmx-users-requ...@gromacs.org. -- Gromacs Users mailing list * Please search the archive at http://www.gromacs.org/Support/Mailing_Lists/GMX-Users_List before posting! * Can't post? Read http://www.gromacs.org/Support/Mailing_Lists * For (un)subscribe requests visit https://maillist.sys.kth.se/mailman/listinfo/gromacs.org_gmx-users or send a mail to gmx-users-requ...@gromacs.org.
