confusion about QM/MM setup in CP2k

Sun Tao taosun... at gmail.com
Thu May 25 19:09:31 CEST 2017


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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