Title
Combining molecular dynamics with Monte Carlo simulations : implementations and applications Combining molecular dynamics with Monte Carlo simulations : implementations and applications
Author
Faculty/Department
Faculty of Sciences. Chemistry
Publication type
article
Publication
Subject
Chemistry
Source (journal)
Theoretical chemistry accounts
Volume/pages
132(2013) :2 , p. 1-12
ISSN
1432-881X
Article Reference
1320
ISI
000318294700010
Carrier
E-only publicatie
Target language
English (eng)
Full text (Publishers DOI)
Affiliation
University of Antwerp
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.
E-info
https://repository.uantwerpen.be/docman/iruaauth/ab1e37/a8bc87cc16d.pdf
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