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.
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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 |
1. | United States | 9 |
2. | China | 5 |
3. | Russian Federation | 3 |
4. | Iraq | 1 |
5. | Iran, Islamic Republic of | 1 |
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