[CP2K:6755] link atom specification

Teodoro Laino teodor... at gmail.com
Wed Jul 8 22:20:41 CEST 2015


http://manual.cp2k.org/trunk/CP2K_INPUT/FORCE_EVAL/QMMM/LINK.html#desc_ALPHA_IMOMM <http://manual.cp2k.org/trunk/CP2K_INPUT/FORCE_EVAL/QMMM/LINK.html#desc_ALPHA_IMOMM>


> On 08 Jul 2015, at 12:19, Vojtech Mlynsky <vojtech... at gmail.com> wrote:
> 
> Dear Teo,
> 
> .. thank you for fast reply!
> 
> Just one more thing concerning your note: "... you’ll have to specify the ratio between the  classical equilibrium bond distance and the quantum one (with the kinds that you have specified)."
> 
> So, cutting, i.e., carbon-carbon (C-C) bond and replacing it with hydrogen (C-H) means that the distance ratio is ~0.69. What is the keyword for specify that, 'CORR_RADIUS' ? But that keyword seems to require exact value in units, no ratio .. Maybe QMMM_SCALE_FACTOR?
> 
> Thank you again and apologize me for misunderstanding that.
> 
> With best,
> Vojtech.
> 
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