confusion about QM/MM setup in CP2k

Matt W mattwa... at gmail.com
Thu May 25 23:25:27 CEST 2017


Hi Tao,

The boxes are used essentially for electrostatic calculations. The 
interface between the QM and MM atoms is the real region where they 
connect, not really anything to do with the cells.

You should see a list of relevant references at the end of the output file 
- there are two particular to CP2K by Laio and co-workers that you should 
try and read.

Matt 

On Thursday, May 25, 2017 at 6:09:31 PM UTC+1, Sun Tao wrote:
>
> Dear experts:
>
> I am confused about some settings of the QMMM portion of CP2K. In the 
> section QMMM/CELL we need to set up the QM region. Then in QMMM/QM_KIND 
> section, there is a keyword MM_INDEX, for which my understanding is to tell 
> the program the index of the MM atoms that would be treated in QM fashion. 
>
> Here is the question: does CP2K allow MM atoms inside QM regions? Or say 
> in the QM region some atoms could be treated in QM and others could still 
> be treated in MM? If CP2K does allow this, how do these two different kinds 
> of atoms (QM atoms and MM atoms) interact with each other inside the QM 
> box? Is there any papers/books I could refer to if this is the case? Before 
> I only know that the coupling happens between QM region and MM region and 
> the boundary between QM and MM is important to treat. 
>
> Thanks very much for your help. Look forward to your reply!
>
> Tao
>
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