[CP2K:9143] Modeling electrostatic response in classical MD for metal-liquid interface

[Prasenjit Ghosh]

Dear Dorothea,

I was aware of the QM/MM version. I was more interested in the classical
version of the image charge.

With regards,

Prasenjit

On 21 June 2017 at 18:20, 'Dorothea Golze' via cp2k <cp... at googlegroups.com>
wrote:

> Dear Prasenjit,
>
> a QM/MM version of Siepmann and Sprik's method of modeling electrostatic
> induction is available in CP2K. See http://pubs.acs.org/doi/pdf/
> 10.1021/ct400698y for details. The keyword for that you can find here:
> https://manual.cp2k.org/trunk/CP2K_INPUT/FORCE_EVAL/QMMM/IMAGE_CHARGE.html
> A purely classical version for image charges is not available.
>
> Best regards,
> Dorothea
>
> 2017-06-21 19:00 GMT+03:00 Prasenjit Ghosh <prasen... at gmail.com>:
>
>> Dear all,
>>
>> I was wondering whether Siepmann and Sprik's method of modeling
>> electrostatic induction has been implemented in cp2K (J. Chem Phys, 102,
>> 511 (1995)). I saw the flags related to Siepmann-Sprik's potential in the
>> manual and the tests. However, I did not find any input parameters related
>> to modeling the excess charge density related to metal ions. May be I am
>> missing something.
>>
>> Can someone please direct me towards the right direction?
>>
>> With regards,
>>
>> Prasenjit
>> IISER Pune, India
>>
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-- 
PRASENJIT GHOSH,
IISER Pune,
Dr. Homi Bhabha Road, Pashan
Pune, Maharashtra 411008, India

Phone: +91 (20) 2590 8203
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