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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