Hi Patrick. Just got this paper here, thanks for the indication.
This may sound like a dumb question, but: am I wrong, or the "shell model" and the "charge on a spring model" differ only by the fact that the VdW interation is also "floating aroung" in the "shell model" but not in the "charge on a spring" one? Thanks a lot, Jones On 5/21/07, Patrick Fuchs <[EMAIL PROTECTED]> wrote:
Hi, there's a very recent paper of the GROMOS team, where they evaluate the free energy of polarization (with the 'Charge-on-Spring' model): http://pubs.acs.org/cgi-bin/abstract.cgi/jpcbfk/asap/abs/jp0706477.html Their code is already working, but under the GROMOS software... Ciao, Patrick Jones de Andrade a écrit : > Hi David > > They have published a few paper on water and alcohols. The charm crew > have done a few more. Amber is actually split into two IIRC, with point > dipoles as well as shell models (that means either or). > > > I've found two papers for charmm polariability. But I'll only be able to > try to find it in the library or to ask for the authors tomorrow at > least. But thanks for the information! ;) > > On the other hand, I could not yet find any published material from > amber using shell models. Is this only an "inside group" discussion? > > I think there is not a lot of difference, but shell models are easier to > implement. > > > I think too. In reality, there is no "visible rational reason" for this > fear of me, is more like a "feeling", so I'll try to find something more > on it. > > But I do agree that it's much likely that the shell model is much easier > to implement, if not faster to execute also. :) > > I am working on shell models a bit (not enough...) > > > Me too. Specially cause this is long terms plans (2+ years from now). > > But thanks a lot for all information, David. Helped a lot. > > Sincerally yours, > > Jones > > > ------------------------------------------------------------------------ > > _______________________________________________ > 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 -- _______________________________________________________ Patrick FUCHS Equipe de Bioinformatique Genomique et Moleculaire INSERM U726, Universite Paris 7 Case Courrier 7113 2, place Jussieu, 75251 Paris Cedex 05, FRANCE Tel : +33 (0)1-44-27-77-16 - Fax : +33 (0)1-43-26-38-30 E-mail : [EMAIL PROTECTED] Web Site: http://www.ebgm.jussieu.fr/~fuchs _______________________________________________ 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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