[CP2K:9150] Modeling electrostatic response in classical MD for metal-liquid interface

[Prasenjit Ghosh]

Dear Dorothea,

Thank you for the clarification and providing the guidelines to set up
water on Pt/metal surface.

My actual goal is to do QM/MM calculations of Pt-water interface and
reproduce results reported in literature. However, I want a thick water
layer (for eg. about 12 layers). For that I plan to treat the water
molecules at the interface and Pt at the QM level and the rest of the water
at MM level.

Presently I am trying to generate a reasonable starting configuration of
the Pt-water interface by doing some calculations for a larger system at
the MM level and then extract a smaller one for my QM/MM simulations. Right
now the problem I am facing is to get a reasonable starting configuration
of the interface (arrangement of water molecules on the Pt surface). Hence
I was thinking of using the Siepmann-Sprik potential with the classical
version of the image charge.

I was wondering whether there is some other smarter way to get a decent
geometry of the interface. I am relatively new to MD simulations.

With regards,

Prasenjit

On 22 June 2017 at 11:59, 'Dorothea Golze' via cp2k <cp... at googlegroups.com>
wrote:

> 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>
>> Fax: +91 (20) 2589 9790 <+91%2020%202589%209790>
>>
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-- 
PRASENJIT GHOSH,
IISER Pune,
Dr. Homi Bhabha Road, Pashan
Pune, Maharashtra 411008, India

Phone: +91 (20) 2590 8203
Fax: +91 (20) 2589 9790
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