[gmx-users] GPU for free energy calculation?

[Szilárd Páll]

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 <mailmd2011 at 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-request at gromacs.org.