[CP2K:6752] link atom specification

Vojtech Mlynsky vojtech... at gmail.com
Wed Jul 8 11:19:59 CEST 2015


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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