[CP2K-user] [CP2K:17447] Set the QM cell in QMMM

Yuqi wang hdyuqi514 at gmail.com
Tue Aug 9 14:55:01 UTC 2022

Dear all,
I try to combine QMMM and metadynamic in my research. But I encountered 
some difficulties.
In my research ,I want to explore the stable positions of hydrogen atom in 
silica. In order to speed up the metadynamic calculation, I try to add the 
QM cell in the system. The whole system is &SUBSYS/&CELL ABC 15 15 15. I  
want to set a 5×5×5 cell in the middle of the whole syetem (the green cube).
However, I don't know how to set the &FORCE_EVAL/&QMMM/CELL.[image: 捕获.JPG]

In the description of the manual, ABC are based on Cartesian. In this case, 
the green 
 cube cannot be defined.  The size of the whole system(MM) is based on the 
origin, but the green cube(QM) seems to need to be translated. 
I wonder how to discribe the QS cell position when the cell is inside of 
the MM cell.Or is there any other way to achieve.

*Thanks in advance*


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