[CP2K-user] [CP2K:17448] Re: Set the QM cell in QMMM

Marcella Iannuzzi marci.akira at gmail.com
Tue Aug 9 15:29:10 UTC 2022

Dear Wang,
The simulation box does not have a position in space, it is only a 
definition of a volume 
In QMMM if the QM box is not the same as the MM box, then the QM 
coordinates need to be centred in the QM box, which then will be the volume 
around these coordinates. 
 This volume needs to be large enough, depending on the type of QM/MM and 
QM/QM electrostatic interaction of choice, i.e., periodic, not periodic, 
type of coupling.
Refer to the following paper https://doi.org/10.1021/ct6001169


On Tuesday, August 9, 2022 at 4:55:01 PM UTC+2 hdyu... at gmail.com wrote:

> 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*
> Sinerely 
> Wang

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