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Exploring energy landscapes: metrics, pathways, and normal mode analysis for rigid-body molecules

Rühle, V.; Kusumaatmaja, H.; Chakrabarti, D.; Wales, D.J.

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Authors

V. Rühle

D. Chakrabarti

D.J. Wales



Abstract

We present new methodology for exploring the energy landscapes of molecular systems, using angle-axis variables for the rigid-body rotational coordinates. The key ingredient is a distance measure or metric tensor, which is invariant to global translation and rotation. The metric is used to formulate a generalized nudged elastic band method for calculating pathways, and a full prescription for normal-mode analysis is described. The methodology is tested by mapping the potential energy and free energy landscape of the water octamer, described by the TIP4P potential.

Citation

Rühle, V., Kusumaatmaja, H., Chakrabarti, D., & Wales, D. (2013). Exploring energy landscapes: metrics, pathways, and normal mode analysis for rigid-body molecules. Journal of Chemical Theory and Computation, 9(9), 4026-4034. https://doi.org/10.1021/ct400403y

Journal Article Type Article
Publication Date Sep 10, 2013
Deposit Date Aug 29, 2014
Publicly Available Date Mar 28, 2024
Journal Journal of Chemical Theory and Computation
Print ISSN 1549-9618
Electronic ISSN 1549-9626
Publisher American Chemical Society
Peer Reviewed Peer Reviewed
Volume 9
Issue 9
Pages 4026-4034
DOI https://doi.org/10.1021/ct400403y

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Accepted Journal Article (339 Kb)
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Copyright Statement
This document is the Accepted Manuscript version of a Published Work that appeared in final form in Journal of Chemical Theory and Computation, copyright © 2013 American Chemical Society after peer review and technical editing by the publisher. To access the final edited and published work see http://pubs.acs.org/doi/abs/10.1021/ct400403y.





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