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Exploring high dimensional free energy landscapes : temperature accelerated sliced sampling
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Awasthi, Shalini and Nair, Nisanth N. (2017) Exploring high dimensional free energy landscapes : temperature accelerated sliced sampling. The Journal of Chemical Physics, 146 (9). 094108. doi:10.1063/1.4977704 ISSN 0021-9606.
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Official URL: http://dx.doi.org/10.1063/1.4977704
Abstract
Biased sampling of collective variables is widely used to accelerate rare events in molecular simulations and to explore free energy surfaces. However, computational efficiency of these methods decreases with increasing number of collective variables, which severely limits the predictive power of the enhanced sampling approaches. Here we propose a method called Temperature Accelerated Sliced Sampling (TASS) that combines temperature accelerated molecular dynamics with umbrella sampling and metadynamics to sample the collective variable space in an efficient manner. The presented method can sample a large number of collective variables and is advantageous for controlled exploration of broad and unbound free energy basins. TASS is also shown to achieve quick free energy convergence and is practically usable with ab initio molecular dynamics techniques.
Item Type: | Journal Article | |||||||||
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Subjects: | Q Science > QD Chemistry Q Science > QP Physiology |
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Divisions: | Faculty of Science, Engineering and Medicine > Engineering > WMG (Formerly the Warwick Manufacturing Group) | |||||||||
Library of Congress Subject Headings (LCSH): | Surface chemistry -- Statistics, Molecular dynamics | |||||||||
Journal or Publication Title: | The Journal of Chemical Physics | |||||||||
Publisher: | American Institute of Physics | |||||||||
ISSN: | 0021-9606 | |||||||||
Official Date: | 2017 | |||||||||
Dates: |
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Volume: | 146 | |||||||||
Number: | 9 | |||||||||
Article Number: | 094108 | |||||||||
DOI: | 10.1063/1.4977704 | |||||||||
Status: | Peer Reviewed | |||||||||
Publication Status: | Published | |||||||||
Reuse Statement (publisher, data, author rights): | Awasthi, Shalini and Nair, Nisanth N. (2017) Exploring high dimensional free energy landscapes : temperature accelerated sliced sampling. The Journal of Chemical Physics, 146 (9). 094108. doi:10.1063/1.4977704 | |||||||||
Access rights to Published version: | Restricted or Subscription Access | |||||||||
Date of first compliant deposit: | 3 September 2018 | |||||||||
Date of first compliant Open Access: | 3 September 2018 | |||||||||
RIOXX Funder/Project Grant: |
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