Exploring energy landscapes: metrics, pathways, and normal mode analysis for rigid-body molecules
Rühle, V.; Kusumaatmaja, H.; Chakrabarti, D.; Wales, D.J.
Professor Halim Kusumaatmaja email@example.com
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.
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||Sep 3, 2014|
|Journal||Journal of Chemical Theory and Computation|
|Publisher||American Chemical Society|
|Peer Reviewed||Peer Reviewed|
Accepted Journal Article
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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