link atom specification

Vojtech Mlynsky vojtech... at
Tue Jul 7 21:48:34 UTC 2015

Dear cp2k users.

I would like to run QM/MM calculation using CP2K code.
I need to cut covalent bonds in my system, which requires usage of link 

I am not sure, if I understood correctly the way how to specify them 
(section LINK).

The keywords are:
QM_INDEX --> should that be the index of QM atom at the QM / MM boundary.
MM_INDEX --> index of MM atom at the QM / MM boundary
QM_KIND --> type of link atom substituting MM atom specified by MM index.

Is that right?

Are there other 'tricky things' that need to be specified? For example, 
does it matter which bonds (i.e., C - C, C - N,..) are cut, or the code 
will adjust that automatically? 

Thanks in advance for reply.

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