[CP2K:2827] implicit solvent model for ellipsoid solute cavity

Hanning Chen chenh... at gmail.com
Fri Sep 3 05:26:09 CEST 2010


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
>>
>>
>> --
>> You received this message because you are subscribed to the Google Groups
>> "cp2k" group.
>> To post to this group, send email to cp... at googlegroups.com.
>> To unsubscribe from this group, send email to
>> cp2k+uns... at googlegroups.com <cp2k%2Bun... at googlegroups.com>.
>> For more options, visit this group at
>> http://groups.google.com/group/cp2k?hl=en.
>>
>
> --
> You received this message because you are subscribed to the Google Groups
> "cp2k" group.
> To post to this group, send email to cp... at googlegroups.com.
> To unsubscribe from this group, send email to
> cp2k+uns... at googlegroups.com <cp2k%2Bun... at googlegroups.com>.
> For more options, visit this group at
> http://groups.google.com/group/cp2k?hl=en.
>
>
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20100902/23476435/attachment.html>


More information about the CP2K-user mailing list