Calculation of equilibrium entropy differences from non-equilibrium molecular dynamics simulations

A. Baranyai, Denis J. Evans

Research output: Contribution to journalArticle

6 Citations (Scopus)

Abstract

We present a new simulation technique that can be used to calculate entropy differences between equilibrium states. The method is based on the use of a Gaussian thermostat to continuously move from one equilibrium system to another. When one extrapolates to the infinitely slow limit, the sequence of states so generated are quasi-static states, and the entropy differences can be easily computed from the classical thermodynamic formulae.

Original languageEnglish
Pages (from-to)229-233
Number of pages5
JournalMolecular Physics
Volume72
Issue number1
DOIs
Publication statusPublished - 1991

Fingerprint

Entropy
Molecular Dynamics Simulation
Molecular dynamics
entropy
molecular dynamics
Thermostats
thermostats
Computer simulation
Thermodynamics
simulation
thermodynamics

ASJC Scopus subject areas

  • Biophysics
  • Molecular Biology
  • Physical and Theoretical Chemistry
  • Condensed Matter Physics

Cite this

Calculation of equilibrium entropy differences from non-equilibrium molecular dynamics simulations. / Baranyai, A.; Evans, Denis J.

In: Molecular Physics, Vol. 72, No. 1, 1991, p. 229-233.

Research output: Contribution to journalArticle

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