[AMBER] Explicit solvent CpHMD - Are protonation state evaluations done on the GPU in Amber 16?

From: Eric Lang <eric.lang.bristol.ac.uk>
Date: Thu, 27 Oct 2016 09:13:17 +0100


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

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,

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Received on Thu Oct 27 2016 - 01:30:02 PDT
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