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How Many Conformations Need to Be Sampled to Obtain Converged QM/MM Energies? The Curse of Exponential Averaging
Journal of Chemical Theory and Computation
- United States
doi 10.1021/acs.jctc.7b00826
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Categories
Theoretical Chemistry
Computer Science Applications
Physical
Date
October 26, 2017
Authors
Ulf Ryde
Publisher
American Chemical Society (ACS)
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