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Durham University

Research & business

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Publication details for Dr Halim Kusumaatmaja

Rühle, 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.

Author(s) from Durham

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.