Abstract
Minimizing the Lennard-Jones potential, the most-studied modelproblem for molecular conformation, is an unconstrained globaloptimization problem with a large number of local minima. In thispaper, the problem is reformulated as an equality constrainednonlinear programming problem with only linear constraints. Thisformulation allows the solution to approached through infeasibleconfigurations, increasing the basin of attraction of the globalsolution. In this way the likelihood of finding a global minimizeris increased. An algorithm for solving this nonlinear program isdiscussed, and results of numerical tests are presented.
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Gockenbach, M.S., Kearsley, A.J. & Symes, W.W. An Infeasible Point Method for Minimizing the Lennard-Jones Potential. Computational Optimization and Applications 8, 273–286 (1997). https://doi.org/10.1023/A:1008627606581
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DOI: https://doi.org/10.1023/A:1008627606581