Global Optimization of Morse Clusters by Potential Energy Transformations

Authors:
Jonathan P. K. Doye;Robert H. Leary;Marco Locatelli;Fabio Schoen
Affiliations:
University Chemical Laboratory, Lensfield Road, Cambridge CB2 1EW, United Kingdom;San Diego Supercomputer Center, University of California, San Diego, San Diego, California 92186-9784, USA;Dipartimento di Informatica, Università di Torino, Corso Svizzera 185, I-10149 Torino, Italy;Dipartimento di Sistemi e Informatica, Università di Firenze, Via di S.Marta, 3, I-50139 Firenze 185, Italy
Venue:
INFORMS Journal on Computing
Year:
2004

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Abstract

The Morse potential is a simple model for the potential energy of atoms with a single parameter 脧聛 that determines the width of the potential well and allows a wide variety of materials to be modeled. Morse clusters are particularly important for applications, but their global optimization is also an extremely hard problem, highly relevant to methods that are to be applied to find the optimal configuration of a biomolecule. In particular, large 脧聛 values are very challenging and, until now, no unbiased global-optimization method has been able to detect all the (putative) global minima at 脧聛 = 14 for clusters with up to N = 80 atoms. In this paper we introduce some techniques for transforming the original Morse potential that allow us to increase considerably the efficiency in locating the known global minima and also to discover some new optimal clusters. These methods are promising candidates for application to the optimization of biomolecules.