Exploiting the Potential Energy Landscape to Sample Free Energy
Wiley Interdisciplinary Reviews: Computational Molecular Science
Wiley Interdisciplinary Reviews: Computational Molecular Science Volume 5, Issue 3, pages 273–289, May/June 2015. DOI: 10.1002/wcms.1217
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Ballard, A. J., Martiniani, S., Stevenson, J. D., Somani, S., & Wales, D. J. (2015). Exploiting the Potential Energy Landscape to Sample Free Energy. Wiley Interdisciplinary Reviews: Computational Molecular Science, 5 273-289. https://doi.org/10.1002/wcms.1217
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.
The authors gratefully acknowledge financial support from the EPSRC and the ERC. S.M acknowledges financial support from the Gates Cambridge Scholarship.
External DOI: https://doi.org/10.1002/wcms.1217
This record's URL: https://www.repository.cam.ac.uk/handle/1810/247629