On the calculation of equilibrium thermodynamic properties from molecular dynamics-Reference-Cited by-同舟云学术

On the calculation of equilibrium thermodynamic properties from molecular dynamics

Author:

Coveney Peter V.¹²³⁴⁵,Wan Shunzhou¹²³⁴⁵

Affiliation:

1. Centre for Computational Science

2. Department of Chemistry

3. University College London

4. London WC1H 0AJ

5. UK

Abstract

We explain the necessity of performing ensemble simulations to compute macroscopic properties in classical molecular dynamics simulation.

Funder

Seventh Framework Programme

Medical Research Council

Engineering and Physical Sciences Research Council

Qatar National Research Fund

Publisher

Royal Society of Chemistry (RSC)

Subject

Physical and Theoretical Chemistry,General Physics and Astronomy

Link

Reference28 articles.

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