[CP2K:2826] implicit solvent model for ellipsoid solute cavity

Laino Teodoro teodor... at gmail.com
Thu Sep 2 21:51:41 UTC 2010

Bloch's paper provides only a way to compute charges from an  
electronic density (Density Derived Atomic Point Charges) -
you can use those charges within any standard electrodynamic model  
(cavity of any shape).


On 2 Sep 2010, at 23:47, Hanning Chen wrote:

> Hi, CP2K developers,
>   Is it possible to implement an implicit solvent model for an  
> ellipsoid solute cavity in CP2K? After reading Blochl's paper, it  
> seems to me that a spherical cavity is not required. Is not it?
>  Thanks.
> Hanning
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