[gmx-users] Polarizability

[Patrick Fuchs]

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
> 
> 
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-- 
_______________________________________________________
Patrick FUCHS
Equipe de Bioinformatique Genomique et Moleculaire
INSERM U726, Universite Paris 7
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E-mail : Patrick.Fuchs at ebgm.jussieu.fr
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