How Many Conformations Need To Be Sampled To Obtain Converged QM/MM Energies? The Curse of Exponential Averaging

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Title
How Many Conformations Need To Be Sampled To Obtain Converged QM/MM Energies? The Curse of Exponential Averaging
Authors
Keywords
-
Journal
Journal of Chemical Theory and Computation
Volume 13, Issue 11, Pages 5745-5752
Publisher
American Chemical Society (ACS)
Online
2017-10-13
DOI
10.1021/acs.jctc.7b00826

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