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

[Dorothea Golze]

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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