QMMM hexagonal unit cell

Giacomo Melani giacomo... at gmail.com
Wed Mar 15 13:14:02 CET 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.

Best regards,

Giacomo Melani

Institut für Chemie, Universität Potsdam
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20170315/da043607/attachment.html>


More information about the CP2K-user mailing list