[CP2K:2829] implicit solvent model for ellipsoid solute cavity

[Shawn T. Brown]

Chen, look at the work of Dan Chipman, he uses a density isosurface
instead of a spherical or ellipsoid cavity.  He has implemented this
in GAMESS and HONDO, and I at one point interfaced this into Q-Chem.

Cheers,
Shawn

On Fri, Sep 3, 2010 at 1:35 AM, Laino Teodoro <teodor... at gmail.com> wrote:
> 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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