Just my 2 cents: REST2 doesn't work. The random walk is much better than REST but the sampling efficiency at low lambda is now poor. Your mileage may vary, but be aware that REST2 is not necessarily going to be useful for all systems. ________________________________________ From: gromacs.org_gmx-users-boun...@maillist.sys.kth.se <gromacs.org_gmx-users-boun...@maillist.sys.kth.se> on behalf of Thomas Piggot <t.pig...@soton.ac.uk> Sent: 14 April 2017 09:23:35 To: gmx-us...@gromacs.org Subject: Re: [gmx-users] Replica exchange simulations more than number of processor
In addition, using another technique like REST2 may substantially reduce the numbers of replica's you need. Still, more compute is definitely recommended if you can get it. Cheers Tom On 14/04/17 12:48, Smith, Micholas D. wrote: > You can try over assignment of cores, but that will be horribly slow. Or use > more than 1 node (if you can get it). > > =================== > Micholas Dean Smith, PhD. > Post-doctoral Research Associate > University of Tennessee/Oak Ridge National Laboratory > Center for Molecular Biophysics > > ________________________________________ > From: gromacs.org_gmx-users-boun...@maillist.sys.kth.se > <gromacs.org_gmx-users-boun...@maillist.sys.kth.se> on behalf of Мижээ > Батсайхан <b.mijidd...@gmail.com> > Sent: Friday, April 14, 2017 4:16 AM > To: gromacs.org_gmx-users@maillist.sys.kth.se > Subject: [gmx-users] Replica exchange simulations more than number of > processor > > Dear gmx users, > > I would like to simulate folding of a peptides. I have only 12 core > processor, and I assumed the number of replica using temperature generator > as following link > http://folding.bmc.uu.se/remd/. > > The number of replica is about 60. How can I solve this problem? Can you > advice me, please? > > Best regards, > Mijee > -- > 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. > -- Dr Thomas Piggot Visiting Fellow University of Southampton, UK. -- 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.
