[gmx-users] Polarizability

Patrick Fuchs 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
>     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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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

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