[gmx-users] Polarizability

[Patrick Fuchs]

Hi Jones,
Charge-on-spring model is another name for shell model.
Here's what's written in the introduction of the paper:
[...]in the charge-on-spring (or Drude-oscillator or shell) model, an
additional point charge is attached to a polarizable center that
can adapt its position to the electric field to induce a net
dipole.[...]
Ciao,

Patrick

Jones de Andrade a écrit :
> 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 
> <mailto: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
>     <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
>      >
>      >
>      >
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>     --
>     _______________________________________________________
>     Patrick FUCHS
>     Equipe de Bioinformatique Genomique et Moleculaire
>     INSERM U726, Universite Paris 7
>     Case Courrier 7113
>     2, place Jussieu, 75251 Paris Cedex 05, FRANCE
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>     <mailto:Patrick.Fuchs at ebgm.jussieu.fr>
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-- 
_______________________________________________________
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