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WIREs Comput Mol Sci
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Adaptive quantum mechanics/molecular mechanics methods

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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

Stress‐based adaptive QM/MM partitioning.
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Density‐based adaptive QM/MM partitioning.
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Number‐based adaptive QM/MM partitioning.
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Distance‐based adaptive QM/MM partitioning.
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The steps involved in performing adaptive QM/MM simulation. The boxes colored in pink represent the areas specific to adaptive QM/MM.
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A definition of the regions used in adaptive QM/MM. The QM region is defined as the addition of the QMcore and QMadaptive regions.
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Schematic of time‐adaptive method.
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The smoothing function λ ( r i ) of ONIOM‐XS.
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The smoothing function λ ( r i ) of hot‐spot.
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Adaptive methods with a smoothing function. T stands for the transition region. Rmin and Rmax are empirical parameters that define the radius of the transition region.
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The step function λ ( r i ) used in the QM/MM potential; red ball for QM treatment and green ball for MM treatment.
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Schematic representation of the QM and MM regions in FIRES and ABRUPT methods.
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Browse by Topic

Electronic Structure Theory > Combined QM/MM Methods
Molecular and Statistical Mechanics > Molecular Dynamics and Monte-Carlo Methods
Structure and Mechanism > Computational Biochemistry and Biophysics

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