Patrick.Fuchs at ebgm.jussieu.fr
Mon May 21 10:41:17 CEST 2007
there's a very recent paper of the GROMOS team, where they evaluate the
free energy of polarization (with the 'Charge-on-Spring' model):
Their code is already working, but under the GROMOS software...
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
> 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,
> gmx-users mailing list gmx-users at gromacs.org
> 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 gmx-users-request at gromacs.org.
> Can't post? Read http://www.gromacs.org/mailing_lists/users.php
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 : Patrick.Fuchs at ebgm.jussieu.fr
Web Site: http://www.ebgm.jussieu.fr/~fuchs
More information about the gromacs.org_gmx-users