[CP2K:8909] Re: QMMM hexagonal unit cell

Giacomo Melani giacomo... at gmail.com
Thu Apr 6 15:11:53 UTC 2017

Thanks a lot!


Il giorno giovedì 6 aprile 2017 17:05:56 UTC+2, S Ling ha scritto:
> 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 <giaco... at gmail.com 
> <javascript:>> 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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