Periodic boundary conditions in QM/MM

[ganta.pra... at gmail.com]

Hi 

I found this paper helpful for these queries. 

JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 2 (5), 1370-1378 (2006). 
<http://dx.doi.org/10.1021/ct6001169>
An efficient linear-scaling electrostatic coupling for treating periodic 
boundary conditions in QM/MM simulations.


Regards,
Prasanth.

On Wednesday, July 4, 2018 at 4:38:11 PM UTC+2, Dawid das wrote:
>
> Dear CP2K Users,
>
> I have some troubles with understanding what periodic boundary conditions 
> (PBCs) are responsible for 
> in QM/MM section of input.
>
> If I use periodic cell in MM but non-periodic cell in QMMM section does it 
> produce meaningful calculations?
>
> Is the periodicity in QMMM section used only to treat electrostatic 
> interactions between QM and MM 
> subsystems? If not, what is actually for and except for crystals is it 
> meaningful to use periodic QM cell?
>
> Best wishes,
> Dawid Grabarek
>
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