[CP2K:6752] link atom specification
vojtech... at gmail.com
Wed Jul 8 11:19:59 CEST 2015
.. 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.
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