Adaptive quantum mechanics/molecular mechanics methods

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.1255This article is categorized under: Structure and Mechanism > Computational Biochemistry and Biophysics Electronic Structure Theory > Combined QM/MM Methods Molecular and Statistical Mechanics > Molecular Dynamics and Monte-Carlo Methods