[gmx-users] Polarizability

[Jones de Andrade]

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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