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" <jalem...@vt.edu> > Subject: Re: [gmx-users] opls-aa, implicit solvent and GPUs > To: Discussion list for GROMACS users <gmx-users@gromacs.org> > 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 By the way, the main roadmap webpage is totally outdated and needs 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
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