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.

• 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

• Dr Halim Kusumaatmaja

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.