Hi Erik, Happy New Year!
Last year (:p) I rewrote the routine from Andrea Amadei for application of rotational constraints in a statistical mechanical consistent manner. It's completely parallellelellized and consistent with pd/dd as well as application every so many steps. The tests seem good, although some small changes in handling the reference structure may be required. Bottom line is, it was a pain getting it working with the >4.1 releases due to all the changes and I'm a bit afraid of what's to come :) So maybe a good idea to add it soon for beta? I can provide the patch against the release-4.5-patches. I've implemented it as an additional COMM removal mode. Cheers, Tsjerk On Thu, Dec 30, 2010 at 7:09 PM, Erik Lindahl <[email protected]> wrote: > Hi! > > We figured we'd celebrate the upcoming new year with some major changes in > the git development branch, consisting primarily of C++ support and a more > modular organization of files. > This is a gradual process, so this mail is a bit of a warning-message that > the master/development branch might have some issues with compilers/build > environments the next couple of weeks. > > If you occasionally use a git build to run production simulation, just use > the release-4-5-patches branch instead, and everything should be fine. > > However, If you are working on your own code based on the git master branch, > it might be a good idea to either switch to the release-4-5-patches branch, > or create your own branch that you no longer sync with master as frequently. > In the latter case you might have to go through some pain to port your code > back to the new file organization later (sorry about that). > > The upside of all this is that the file organization will gradually get > easier to understand, and the code itself should also get much more modular > and readable (which we hope will lead to a faster release schedule and more > features :-) > > > > Happy new year! > > > Erik > -- > Erik Lindahl <[email protected]> > Professor of Theoretical & Computational Biophysics > Department of Theoretical Physics & Swedish e-Science Research Center > Royal Institute of Technology, Stockholm, Sweden > Tel: +46855378029 Cell: +46703844534 > > -- > gmx-users mailing list [email protected] > 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 [email protected]. > Can't post? Read http://www.gromacs.org/Support/Mailing_Lists > -- Tsjerk A. Wassenaar, Ph.D. post-doctoral researcher Molecular Dynamics Group * Groningen Institute for Biomolecular Research and Biotechnology * Zernike Institute for Advanced Materials University of Groningen The Netherlands -- gmx-users mailing list [email protected] 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 [email protected]. Can't post? Read http://www.gromacs.org/Support/Mailing_Lists
