QMMM hexagonal unit cell

Giacomo Melani giacomo... at gmail.com
Wed Mar 15 14:15:40 UTC 2017

Oh yes sure! Thanks a lot for the reply!


Il giorno mercoledì 15 marzo 2017 13:55:50 UTC+1, Matt W ha scritto:
> You can very easily choose an orthorhombic supercell for a surface with 
> hexagonal symmetry. That is going to be the best option.
> Matt
> On Wednesday, March 15, 2017 at 12:14:02 PM UTC, Giacomo Melani wrote:
>> 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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