link atom specification

Dawid das add... at
Fri Jun 1 14:39:24 UTC 2018

Dear CP2K Users,

If I cut the bond between QM and MM subsystems and I call the frontier 
atoms QM1 and MM1, 
respectively then I have an issue with my hydrogen link atom (IMOMM) 
because it is placed exactly in 
the position of the MM1 atom. 

How can I solve this? I want the QM1-H distance to be 1.0 Angstrom and the 
QM-H-----MM1 atoms 
are colinear.

Best wishes,
Dawid Grabarek

W dniu wtorek, 7 lipca 2015 23:48:34 UTC+2 użytkownik Vojtech Mlynsky 
> 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 
> atoms.
> 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.
> Vojtech.
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