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

Rühle, V. and Kusumaatmaja, H. and Chakrabarti, D. and Wales, D.J. (2013) 'Exploring energy landscapes : metrics, pathways, and normal mode analysis for rigid-body molecules.', Journal of chemical theory and computation., 9 (9). pp. 4026-4034.


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.

Item Type:Article
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Publisher 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
Record Created:02 Sep 2014 16:05
Last Modified:03 Sep 2014 11:46

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