J

J. Phys. Chem. A, 103 ( 46 ), 9370 - 9377 , 1999 . 10.1021/jp992741w S1089-5639(99)02741-3
Web Release Date: November 3, 1999

An Efficient Deformation-Based Global Optimization Method (Self-Consistent Basin-to-Deformed-Basin Mapping (SCBDBM)). Application to Lennard-Jones Atomic Clusters

Jarosaw Pillardy, Adam Liwo, and Harold A. Scheraga*

Baker Laboratory of Chemistry and Chemical Biology, Cornell University, Ithaca, New York 14853-1301, and Department of Chemistry, University of Gdask, ul. Sobieskiego 18, 80-952 Gdask, Poland

Received: August 3, 1999

In Final Form: September 17, 1999

Abstract:

A recently proposed method to surmount the multiple-minima problem in protein folding is applied here to global optimization of Lennard-Jones atomic clusters. The method, self-consistent basin-to-deformed-basin mapping (SCBDBM), locates a group of large basins containing low-energy minima (hereafter referred to as superbasins) in the original energy surface by coupling the superbasins in the original surface to basins in a highly deformed energy surface (which contains a significantly reduced number of minima, compared to the original rugged energy surface). Various kinds of deformation based on the distance scaling method (DSM) have been tested. The method was able to locate all the lowest-energy structures of Lennard-Jones atomic clusters with a size of up to 100 atoms, except for clusters of 75-77 atoms. In these cases, the method found the previously known second-to-the-lowest energy structures.