Publication details for Dr Halim KusumaatmajaRühle, V., Kusumaatmaja, H., Chakrabarti, D. & 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): 4026-4034.
- Publication type: Journal Article
- ISSN/ISBN: 1549-9618 (print), 1549-9626 (electronic)
- DOI: 10.1021/ct400403y
- Further publication details on publisher web site
- Durham Research Online (DRO) - may include full text
Author(s) from Durham
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.