title: Exploring Energy Landscapes: Metrics, Pathways, and Normal-Mode Analysis for Rigid-Body Molecules.
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.
authors.affiliation: Department of Chemistry, University of Cambridge , Lensfield Road, Cambridge CB2 1EW, United Kingdom.
authors.forename: Victor
authors.initials: V
authors.lastname: Rühle
authors.affiliation: Department of Chemistry, University of Cambridge , Lensfield Road, Cambridge CB2 1EW, United Kingdom.|Department of Physics, Durham University , South Road, Durham DH1 3LE, United Kingdom.
authors.forename: Halim
authors.initials: H
authors.lastname: Kusumaatmaja
authors.affiliation: Department of Chemistry, University of Cambridge , Lensfield Road, Cambridge CB2 1EW, United Kingdom.|School of Chemistry, University of Birmingham , Edgbaston, Birmingham B15 2TT, United Kingdom.
authors.forename: Dwaipayan
authors.initials: D
authors.lastname: Chakrabarti
authors.affiliation: Department of Chemistry, University of Cambridge , Lensfield Road, Cambridge CB2 1EW, United Kingdom.
authors.forename: David J
authors.initials: DJ
authors.lastname: Wales