[gmx-users] Polarizability

[Jones de Andrade]

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 <Patrick.Fuchs at ebgm.jussieu.fr> 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 at 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 gmx-users-request at gromacs.org.
> > 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 : Patrick.Fuchs at ebgm.jussieu.fr
> Web Site: http://www.ebgm.jussieu.fr/~fuchs
> _______________________________________________
> gmx-users mailing list    gmx-users at 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 gmx-users-request at gromacs.org.
> Can't post? Read http://www.gromacs.org/mailing_lists/users.php
>
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://maillist.sys.kth.se/pipermail/gromacs.org_gmx-users/attachments/20070521/08b3653d/attachment.html>