[gmx-users] opls-aa, implicit solvent and GPUs
dommert at icp.uni-stuttgart.de
Sun Sep 25 14:59:02 CEST 2011
On Sun, 2011-09-25 at 15:49 +0300, Ehud Schreiber wrote:
> Hi again,
> Quoting from the current Gromacs "GPUs" webpage:
> Force Fields: Supported FF are Amber, CHARMM. GROMOS and OPLS-AA are not
if read the line above correctly, there is a full-stop after CHARMM.
Hence it seems that GROMOS and OPLS-AA are not supported.
> 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
> through OpenMM)
> All this led me to my original question.
> Thanks for your time (and for updating the Roadmap webpage...),
> Message: 2
> 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:
> > Hi,
> > 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
> of the
> previous releases.
> > By the way, the main roadmap webpage is totally outdated and needs
> > updating and cleaning...
> > Thanks,
> > Ehud.
> Justin A. Lemkul
> Ph.D. Candidate
> ICTAS Doctoral Scholar
> MILES-IGERT Trainee
> Department of Biochemistry
> Virginia Tech
> Blacksburg, VA
> jalemkul[at]vt.edu | (540) 231-9080
Dipl. - Phys.
Institute for Computational Physics
EMail: dommert at icp.uni-stuttgart.de
Tel.: +49 - (0)711 - 68563613
Fax.: +49 - (0)711 - 68563658
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