[CP2K:6752] link atom specification

[Teodoro Laino]

> On 07 Jul 2015, at 23:48, Vojtech Mlynsky <vojtech... at gmail.com> wrote:
> 
> 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?
> 
correct

> 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? 

standard QM/MM good sense apply. The code does not do anything automatically.

One more thing: you’ll have to specify the ratio between the  classical equilibrium bond distance and the quantum one (with the kinds that you have specified).

Teo

> 
> Thanks in advance for reply.
> 
> Vojtech.
> 
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