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.
CITATION STYLE
Schlick, T. (2010). Multivariate Minimization in Computational Chemistry. In Interdisciplinary Applied Mathematics (Vol. 21, pp. 345–384). Springer Nature. https://doi.org/10.1007/978-1-4419-6351-2_11
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