An Infeasible Point Method for Minimizing the Lennard-Jones Potential

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1993-10
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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.

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Gockenbach, Mark S., Kearsley, Anthony J. and Symes, William W.. "An Infeasible Point Method for Minimizing the Lennard-Jones Potential." (1993) https://hdl.handle.net/1911/101817.

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