> From: rolf.is...@rwth-aachen.de
> To: gmx-users@gromacs.org
> Date: Tue, 11 Aug 2009 12:14:12 +0200
> Subject: [gmx-users] many charges within one atom
>
> Hi everybody,
>
> I'm trying to run simulations with a charge distribution within one single
> atom. Is there a way to create a molecule, in which every atom has a charge
> distribution - more charge points at one atom.
>
You can construct charges at fixed sites using virtual sites,
or have them moving around (polarizable) by using shells attached to a spring.
Both methods are described in the manual.
> Is it possible to run a simulation in a polarizable electric continuum in
> stead of simulating the molecules of the solvent?
I don't see how you can easily make a polarizable contiuum.
If it is possible at all, a very complex electrostatics solver will be required.
Berk
>
>
> Regards, Rolf
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