[gmx-users] opls-aa, implicit solvent and GPUs

[Dommert Florian]

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
> supported.

Hello,

if read the line above correctly, there is a full-stop after CHARMM.
Hence it seems that GROMOS and OPLS-AA are not supported.

/Flo

> 
> 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
> GROMACS.
> 
> 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...),
> Ehud.
> 
> 
> ------------------------------
> 
> 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.
> 
> -Justin
> 
> > By the way, the main roadmap webpage is totally outdated and needs 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
> http://www.bevanlab.biochem.vt.edu/Pages/Personal/justin
> 
> ========================================
> 
> ******************************************


-- 
Florian Dommert
Dipl. - Phys.

Institute for Computational Physics
University Stuttgart

Pfaffenwaldring 27
70569 Stuttgart

EMail: dommert at icp.uni-stuttgart.de
Homepage: http://www.icp.uni-stuttgart.de/~icp/Florian_Dommert

Tel.: +49 - (0)711 - 68563613
Fax.: +49 - (0)711 - 68563658
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