Keywords: clusters, minima, molecular, potential, structures
The use of a structural comparison algorithm as a potential energy surface attractor map is introduced. The numerical procedure determines if two structures of a Xn and Xn-YZ species are identical from the respective Cartesian coordinates. The algorithm generates a covariant map from R6n Euclidean space to Delta <= R, where Delta is a minimum superposition "distance" parameter. If the input are two identical structures the parameter Delta is zero. The procedure is simple to implement and can be applied to increase the efficiency of molecular structure optimizations. Other possible uses are discussed briefly as well.
Journal: TechConnect Briefs
Volume: 2, Technical Proceedings of the 2001 International Conference on Computational Nanoscience and Nanotechnology
Published: March 19, 2001
Pages: 1 - 4
Industry sector: Medical & Biotech
Topics: Biomaterials, Informatics, Modeling & Simulation
ISBN: 0-9708275-3-9