Hi
Amber 16 now does everything on the GPUs, so it is very fast.
adrian
On 10/27/16 2:13 AM, Eric Lang wrote:
> Hello,
>
> I would like to run some constant pH MD / pH replica exchange MD in
> explicit solvent.
>
> In Jason's tutorial on explicit solvent CpHMD (
> http://jswails.wikidot.com/explicit-solvent-constant-ph-md) which is based
> one Amber14 it is mentioned that "*c**onstant pH calculations are
> implemented on GPUs, but the GB protonation state evaluations are done on
> the CPU, and those are so slow that running ~8 or more processors is
> faster.*"
>
> I was wondering if it was still the case with Amber16 or if the GB
> protonation state evaluations are now done on the GPU as well and those
> CpHMD/pH-REMD are now faster to run on GPUs?
>
> Many thanks in advance,
>
> Eric
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--
Dr. Adrian E. Roitberg
University of Florida Research Foundation Professor.
Department of Chemistry
University of Florida
roitberg.ufl.edu
352-392-6972
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Received on Thu Oct 27 2016 - 08:00:03 PDT
