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On the calculation of equilibrium thermodynamic properties from molecular dynamics

Coveney, PV; Wan, S; (2016) On the calculation of equilibrium thermodynamic properties from molecular dynamics. Physical Chemistry Chemical Physics , 18 (44) pp. 30236-30240. 10.1039/c6cp02349e. Green open access

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Abstract

The purpose of statistical mechanics is to provide a route to the calculation of macroscopic properties of matter from their constituent microscopic components. It is well known that the macrostates emerge as ensemble averages of microstates. However, this is more often stated than implemented in computer simulation studies. Here we consider foundational aspects of statistical mechanics which are overlooked in most textbooks and research articles that purport to compute macroscopic behaviour from microscopic descriptions based on classical mechanics and show how due attention to these issues leads in directions which have not been widely appreciated in the field of molecular dynamics simulation.

Type: Article
Title: On the calculation of equilibrium thermodynamic properties from molecular dynamics
Open access status: An open access version is available from UCL Discovery
DOI: 10.1039/c6cp02349e
Publisher version: http://dx.doi.org/10.1039/c6cp02349e
Language: English
Additional information: This article is licensed under a Creative Commons Attribution 3.0 Unported Licence.
Keywords: Science & Technology, Physical Sciences, Chemistry, Physical, Physics, Atomic, Molecular & Chemical, Chemistry, Physics, Binding Affinities, Conformations, Simulations, Kinase
UCL classification: UCL
UCL > Provost and Vice Provost Offices > UCL BEAMS
UCL > Provost and Vice Provost Offices > UCL BEAMS > Faculty of Maths and Physical Sciences
UCL > Provost and Vice Provost Offices > UCL BEAMS > Faculty of Maths and Physical Sciences > Dept of Chemistry
URI: https://discovery.ucl.ac.uk/id/eprint/1503049
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