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Combining molecular dynamics with Monte Carlo simulations: implementations and applications

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Abstract

In this contribution, we present an overview of the various techniques for combining atomistic molecular dynamics with Monte Carlo simulations, mainly in the context of condensed matter systems, as well as a brief summary of the main accelerated dynamics techniques. Special attention is given to the force bias Monte Carlo technique and its combination with molecular dynamics, in view of promising recent developments, including a definable timescale. Various examples of the application of combined molecular dynamics / Monte Carlo simulations are given, in order to demonstrate the enhanced simulation efficiency with respect to either pure molecular dynamics or Monte Carlo.

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  1. Department of Chemistry, University of Antwerp, PLASMANT Research Group, Universiteitsplein 1, Antwerp, 2610, Belgium

    Erik C. Neyts & Annemie Bogaerts

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  1. Erik C. Neyts
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  2. Annemie Bogaerts
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Correspondence to Erik C. Neyts.

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Published as part of the special collection of articles celebrating theoretical and computational chemistry in Belgium.

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Neyts, E.C., Bogaerts, A. Combining molecular dynamics with Monte Carlo simulations: implementations and applications. Theor Chem Acc 132, 1320 (2013). https://doi.org/10.1007/s00214-012-1320-x

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