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"
> Subject: Re: [gmx-users] opls-aa, implicit solvent and GPUs
> To: Discussion list for GROMACS users
> Message-ID: <4e7b4c7c.1010...@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 By the way, the main roadmap webpage is totally outdated and needs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: domm...@icp.uni-stuttgart.de
Homepage: http://www.icp.uni-stuttgart.de/~icp/Florian_Dommert
Tel.: +49 - (0)711 - 68563613
Fax.: +49 - (0)711 - 68563658
signature.asc
Description: This is a digitally signed message part
--
gmx-users mailing listgmx-users@gromacs.org
http://lists.gromacs.org/mailman/listinfo/gmx-users
Please search the archive at
http://www.gromacs.org/Support/Mailing_Lists/Search before posting!
Please don't post (un)subscribe requests to the list. Use the
www interface or send it to gmx-users-requ...@gromacs.org.
Can't post? Read http://www.gromacs.org/Support/Mailing_Lists
