[CP2K:9147] Modeling electrostatic response in classical MD for metal-liquid interface

[Dorothea Golze]

Dear  Prasenjit,

just to clarify, the section SIEPMANN
https://manual.cp2k.org/cp2k-2_5-branch/CP2K_INPUT/FORCE_EVAL/MM/FORCEFIELD/NONBONDED/SIEPMANN.html
yields the
the third term of v2, Equation (1), and the term v3, Equation(4), in J.
Chem. Phys. 102, 1995, 511. The first two terms of Equation (1),
*T1=A/rij^alpha
and T2=-C/rij^6, *have to be given via the GENPOT section. As already said,
image charges are not included by this keyword. A valid setup for water on
a metal surface, e.g. Pt, would be:

treating water by QM and switching on IMAGE_CHARGE, which describes the
electrostatic interactions between molecule and surface. The
non-electrostatic MM-based interactions between H2O and Pt can be given by
the sections SIEPMANN and GENPOT as described above. And the metal is
purely MM, constrained or described for example by an EAM forcefield.

Best regards,
Dorothea

2017-06-22 8:38 GMT+03:00 Prasenjit Ghosh <prasen... at gmail.com>:

> 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/IMA
>> GE_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 <+91%2020%202590%208203>
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