Classical Force Fields Tailored for QM Applications: Is It Really a Feasible Strategy?
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DOI: 10.1021/acs.jctc.7b00777
Abstract: Classical molecular dynamics is more and more often coupled to quantum mechanical based techniques as a statistical tool to sample configurations of molecular systems embedded in complex environments. Nonetheless, the classical potentials describing the molecular… read more here.
Keywords: tailored applications; classical force; force; force fields ... See more keywords