Fully periodic QM/MM simulations

Jadzia c.gor... at gmail.com
Thu Sep 7 03:41:29 UTC 2017


Another thing I wonder about: Matt you said that I should keep the section 
QMMM periodic section so that the QM region feels the potential of the 
periodically replicated MM region. Which I would call a "MM-QM long range 
correction". But the error message of my last post states that a QM-QM long 
range correction is not possible with Coulomb coupling when I add this 
section. Therefore I wonder if the periodic section which I set up for the 
MM-QM long range correction was indeed what you had in mind...
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