Exploiting the potential energy landscape to sample free energy

Andrew J. Ballard, Stefano Martiniani, Jacob D. Stevenson, Sandeep Somani, David J. Wales

Research output: Contribution to journalArticlepeer-review

10 Scopus citations

Abstract

We review a number of recently developed strategies for enhanced sampling of complex systems based on knowledge of the potential energy landscape. We describe four approaches, replica exchange, Kirkwood sampling, superposition-enhanced nested sampling, and basin sampling, and show how each of them can exploit information for low-lying potential energy minima obtained using basin-hopping global optimization. Characterizing these minima is generally much faster than equilibrium thermodynamic sampling, because large steps in configuration space between local minima can be used without concern for maintaining detailed balance.

Original languageEnglish (US)
Pages (from-to)273-289
Number of pages17
JournalWiley Interdisciplinary Reviews: Computational Molecular Science
Volume5
Issue number3
DOIs
StatePublished - May 1 2015
Externally publishedYes

Bibliographical note

Publisher Copyright:
© 2015 John Wiley & Sons, Ltd.

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