[CP2K:8909] Re: QMMM hexagonal unit cell

[S Ling]

Yes, this is possible in CP2K using an infinite Sandwich model, see e.g.
https://www.epcc.ed.ac.uk/sites/default/files/PDF/CP2K-UK-2015-Gao.pdf

SL


On 6 April 2017 at 15:32, Giacomo Melani <giacomo... at gmail.com> wrote:

> Dear all,
>
> coming back to my inquiry on QM/MM: is it possible to use an MM cell which
> has same Lx and Ly dimensions as the QM cell (the Lz dimension of MM will
> then be larger than the lz dimension of the QM part)? In this case the
> prerequisite of being the QM cell centered in the MM part should be
> fulfilled right?
>
> Thanks a lot for any help,
>
> GM
>
>
> Il giorno mercoledì 15 marzo 2017 13:14:02 UTC+1, Giacomo Melani ha
> scritto:
>>
>> Dear CP2K Users,
>>
>> I'm writing you because I would like to do QM/MM simulations of the
>> Al2O3(0001) surface in contact with liquid water. To be more precise, what
>> I'd like to do is to treat the oxide surface and some H2O molecules on a
>> DFT level and then treating the rest of H2O molecules using a force field.
>> The question I'm asking is related to the possibility to use
>> non-orthorhombic unit cells (i.e. hexagonal) for the QM/MM calculations. In
>> other discussions I've read that such simulations are designed only for
>> orthorhombic ones but I was wondering if the QM part could be adjusted in a
>> different symmetry with respect to the total cell.
>>
>> Thank you very much in advance for any help.
>>
>> Best regards,
>>
>> Giacomo Melani
>>
>> Institut für Chemie, Universität Potsdam
>>
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