An Infeasible Point Method for Minimizing the Lennard-Jones Potential
Gockenbach, Mark S.
Kearsley, Anthony J.
Symes, William W.
Minimizing the Lennard-Jones potential, the most-studied problem for molecular conformation, is an unconstrained global optimization problem. In this paper, the problem is reformulated as an equality constrained nonlinear program in such a way that the likelihood of finding a global minimizer is increased. Implementation of an algorithm for solving this nonlinear program is discussed, and results of numerical tests are presented.
Citable link to this pagehttps://hdl.handle.net/1911/101817
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