Abstract
Optimization is a fundamental component of molecular modeling. The determination of a low-energy conformation for a given force field can be the final objective of the computation. It can also serve as a starting point for subsequent calculations, such as molecular dynamics simulations or normal-mode analyses.
’Pon my word Watson, you are coming along wonderfully. We have really done very well indeed. It is true that you have missed everything of importance, but you have hit upon the method.
Arthur Conan Doyle (1859–1930), in A Case of Identity (1891).
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© 2002 Springer Science+Business Media New York
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Schlick, T. (2002). Multivariate Minimization in Computational Chemistry. In: Molecular Modeling and Simulation. Interdisciplinary Applied Mathematics, vol 21. Springer, New York, NY. https://doi.org/10.1007/978-0-387-22464-0_10
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DOI: https://doi.org/10.1007/978-0-387-22464-0_10
Publisher Name: Springer, New York, NY
Print ISBN: 978-1-4757-5893-1
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