QMMM hexagonal unit cell

Giacomo Melani giacomo... at gmail.com
Thu Apr 6 14:32:43 UTC 2017

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,


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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