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- Title
Adaptive quantum mechanics/molecular mechanics methods.
- Authors
Zheng, Min; Waller, Mark P.
- Abstract
Multiscale methods have enjoyed a well-celebrated place in the computational chemists' toolbox, while the next generation of so-called adaptive quantum mechanics/molecular mechanics ( QM/ MM) methods were being developed on the fringe for the past 20 years. Adaptive QM/ MM methods hold the promise of extending the range of applicability, currently at the expense of complexity and computational scaling. There are a number of challenges in the area; firstly, the ability to partition a system on the fly has led to the distance, number, density, and stress-based approaches. Secondly, methods that smoothen the transition from a QM to an MM region using a single configuration include Hot-Spot, ONIOM-XS, and time-adaptive. Alternatively, more computationally expensive methods that smoothen the transition region based on multiple configurations are the permuted and sorted adaptive permutation, difference-based adaptive, and size-consistent multipartitioning methods. There exist three alternative methods that avoid issues of smoothening altogether; they are the so-called buffered force, ABRUPT, and the flexible inner restraint methods. In this advanced review, an overview on the available methods, a number of applications, and the remaining challenges are discussed. WIREs Comput Mol Sci 2016, 6:369-385. doi: 10.1002/wcms.1255 For further resources related to this article, please visit the .
- Subjects
QUANTUM mechanics/molecular mechanics; CHEMICAL systems; MATHEMATICAL models; HAMILTONIAN mechanics
- Publication
WIREs: Computational Molecular Science, 2016, Vol 6, Issue 4, p369
- ISSN
1759-0876
- Publication type
Article
- DOI
10.1002/wcms.1255