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* <[EMAIL PROTECTED]
<mailto:[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
<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
Tel : +33 (0)1-44-27-77-16 - Fax : +33 (0)1-43-26-38-30
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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
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