HIGHLIGHTS
- who: Aurélien de la Lande and collaborators from the Laboratoire Chimie Physique, CNRS, Université Paris Sud, Université Paris Saclay, Jean Perrin, CNRS Laboratoire Biochimie Théorique, Institut Biologie Physico-Chimique, PSL University, Paris, France have published the paper: Molecular Simulations with in-deMon2k QM/MM, in the Journal: (JOURNAL)
- what: The authors focus on the internal QM/MM module that does not involve an interface with an external MM package but evaluates all energy terms internally.
SUMMARY
The hybrid quantum mechanical/molecular mechanical (QM/MM) scheme is a computationally efficient . . .
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