[CP2K:2828] implicit solvent model for ellipsoid solute cavity

[Laino Teodoro]

The only reference that comes to my mind is the Jackson:

http://www.amazon.com/Classical-Electrodynamics-Third-David-Jackson/dp/047130932X

What I implemented is a basic (very basic) charge+spherical conductor  
cavity.
Regards,
Teo

On 3 Sep 2010, at 05:26, Hanning Chen wrote:

> Hi, Teo,
>
>   Could you send me the reference that describes the solvation model  
> you implemented in CP2K? It seems that you decompose the charges  
> into spherical multipoles since I found the following codes in  
> cp_ddapc_methods.f
>
>           IF (r1/=0.0_dp) THEN
>              DO l = 0, lmax
>                 LocP(l,i) = ( r1**l * REAL(l+1,KIND=dp) * (eps_in- 
> eps_out))/&
>                      (Rs**(2*l+1)*eps_in*(REAL(l,KIND=dp)*eps_in 
> +REAL(l+1,KIND=dp)*eps_out))
>              END DO
>           ELSE
>              ! limit for r->0
>              LocP(0,i) = (eps_in-eps_out)/(Rs*eps_in*eps_out)
>           END IF
>
> I am trying to implement a PCM model in CP2K, and have to learn the  
> coding structures.
> Thanks.
>
> Hanning
>
>
>
> On Thu, Sep 2, 2010 at 4:51 PM, Laino Teodoro  
> <teodor... at gmail.com> wrote:
> 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).
>
> Teo
>
>
> 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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