Hi, The Verlet scheme supports free energy calculation in 5.0; it works with GPUs too, but not in double precision.
However, I suggest you consider first whether you really *need* double precision. If you do, it may still be beneficial for you to use the Verlet scheme in 5.0 -- especially if you have a small system that you'll run single-node case in which you can use OpenMP-only and avoid DD and related bottlenecks like imbalance. Cheers, -- Szilárd On Sat, May 10, 2014 at 5:46 PM, Albert <mailmd2...@gmail.com> wrote: > Hello: > > I am going to calculate relative binding energy of ligands. I am just > wondering can we use GPU for this task? I remembered that it is highly > recommended to use double precision for free energy calculation considering > accuracy, but current GPU version seems doesn't support double precision > well. > > thanks a lot > > Albert > -- > 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.