Hi David. I had no idea that gromos was using it. Also, just had a few clues that maybe charmm was. All amber clues however points towards a different model.
I have a few concerns about "directioning" (really sure that this is the wrong word, if exists) that a shell model polarizability would make. Absolutely no doubts that it would be probably faster than any iterative model include dipoles, but I have this concern. I'll be looking forward for the charmm papers on it (I've found the references late this week) and try to compare its reproducibility and parametrization methodologies somehow. About implementing it: its a good idea, but a long term one. Basically it means that nobody in the developer's list seems to be working on it righ now, right? ;) Thanks a lot for all answers, David. :) Sincerally yours, Jones On 5/20/07, David van der Spoel <[EMAIL PROTECTED]> wrote:
Jones de Andrade wrote: > Hi list. > > Well, a few days ago I've written a message concerning the future > implementations that could be expected min gromacs 4 when it's released. > Unfortunatelly, the thread hasn't gone any further. lots of plans, but no promises. we really don't want to raise any expectations, more than significantly increased performance both sequential and parallel. > > So, I would like to know if there is somone in this list who ever tried > to modify gromacs program forces and energies routines. More > specifically, if someone has tried to somehow implement any > polarizability model in the force field, other than the "shells" model. > no plans. the shell model will most likely be the dominant model, both gromos and charmm developers are using it now. if you feel like implementing other stuff yourself, you're welcome to continue the discussion on the developer list. -- David. ________________________________________________________________________ David van der Spoel, PhD, Assoc. Prof., Molecular Biophysics group, Dept. of Cell and Molecular Biology, Uppsala University. Husargatan 3, Box 596, 75124 Uppsala, Sweden phone: 46 18 471 4205 fax: 46 18 511 755 [EMAIL PROTECTED] [EMAIL PROTECTED] http://folding.bmc.uu.se ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ _______________________________________________ gmx-users mailing list gmx-users@gromacs.org http://www.gromacs.org/mailman/listinfo/gmx-users Please search the archive at http://www.gromacs.org/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/mailing_lists/users.php
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