Journal
THEORETICAL CHEMISTRY ACCOUNTS
Volume 132, Issue 2, Pages -Publisher
SPRINGER
DOI: 10.1007/s00214-012-1320-x
Keywords
Molecular dynamics; Monte Carlo; Long time scale dynamics
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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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