QMMM hexagonal unit cell

Matt W mattwa... at gmail.com
Wed Mar 15 12:55:50 UTC 2017

You can very easily choose an orthorhombic supercell for a surface with 
hexagonal symmetry. That is going to be the best option.


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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