[gmx-users] opls-aa, implicit solvent and GPUs
schreib at compugen.co.il
Sun Sep 25 14:49:53 CEST 2011
Quoting from the current Gromacs "GPUs" webpage:
Force Fields: Supported FF are Amber, CHARMM. GROMOS and OPLS-AA are not
Also, it states
Forcefields that do not use combination rules for Lennard-Jones
interactions are not supported yet.
And I don't know whether opls-aa is such a forcefield.
So is or isn't it currently possible to accelerate opls-aa on GPUs?
Looking at the "Roadmap/GROMACS 4.6" webpage, on the up side:
Major features (almost) ready to be merged into the 4.6 branch:
New GPU non-bonded kernels which work with almost all features of
While on the downside:
Features currently not supported by the new GPU and SSE kernels:
Implicit solvent (but this will still by supported on the GPU
All this led me to my original question.
Thanks for your time (and for updating the Roadmap webpage...),
Date: Thu, 22 Sep 2011 10:55:56 -0400
From: "Justin A. Lemkul" <jalemkul at vt.edu>
Subject: Re: [gmx-users] opls-aa, implicit solvent and GPUs
To: Discussion list for GROMACS users <gmx-users at gromacs.org>
Message-ID: <4E7B4C7C.1010409 at vt.edu>
Content-Type: text/plain; charset=windows-1252; format=flowed
Ehud Schreiber wrote:
> I'm currently utilizing gromacs using the opls-aa forcefield in an
> implicit-solvent setting.
> Can any of the developers roughly predict in what version, and when,
> will GPU acceleration be applicable for such work? I am afraid the
> gromacs 4.6 roadmap webpage left me confused.
You can do these simulations on GPU with the current version, or several
> By the way, the main roadmap webpage is totally outdated and needs
> updating and cleaning...
Justin A. Lemkul
ICTAS Doctoral Scholar
Department of Biochemistry
jalemkul[at]vt.edu | (540) 231-9080
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