QMMM hexagonal unit cell
giacomo... at gmail.com
Wed Mar 15 12:14:02 UTC 2017
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.
Institut für Chemie, Universität Potsdam
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