Jump to ContentJump to Main Navigation
Computer Simulation of LiquidsSecond Edition$
Users without a subscription are not able to see the full content.

Michael P. Allen and Dominic J. Tildesley

Print publication date: 2017

Print ISBN-13: 9780198803195

Published to Oxford Scholarship Online: November 2017

DOI: 10.1093/oso/9780198803195.001.0001

Show Summary Details
Page of

PRINTED FROM OXFORD SCHOLARSHIP ONLINE (oxford.universitypressscholarship.com). (c) Copyright Oxford University Press, 2020. All Rights Reserved. An individual user may print out a PDF of a single chapter of a monograph in OSO for personal use. date: 26 October 2020

How to analyse the results

How to analyse the results

(p.271) 8 How to analyse the results
Computer Simulation of Liquids

Michael P. Allen

Dominic J. Tildesley

Oxford University Press

In this chapter, practical guidance is given on the calculation of thermodynamic, structural, and dynamical quantities from simulation trajectories. Program examples are provided to illustrate the calculation of the radial distribution function and a time correlation function using the direct and fast Fourier transform methods. There is a detailed discussion of the calculation of statistical errors through the statistical inefficiency. The estimation of the error in equilibrium averages, fluctuations and in time correlation functions is discussed. The correction of thermodynamic averages to neighbouring state points is described along with the extension and extrapolation of the radial distribution function. The calculation of transport coefficients by the integration of the time correlation function and through the Einstein relation is discussed.

Keywords:   Pair-distribution-functions, time-correlation-functions, transport-coefficients, error-estimation, Einstein-relation

Oxford Scholarship Online requires a subscription or purchase to access the full text of books within the service. Public users can however freely search the site and view the abstracts and keywords for each book and chapter.

Please, subscribe or login to access full text content.

If you think you should have access to this title, please contact your librarian.

To troubleshoot, please check our FAQs , and if you can't find the answer there, please contact us .