Multivariate Minimization in Computational Chemistry

  • Tamar Schlick
Part of the Interdisciplinary Applied Mathematics book series (IAM, volume 21)


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.


Conjugate Gradient Line Search Conjugate Gradient Method Descent Direction Potential Energy Function 
These keywords were added by machine and not by the authors. This process is experimental and the keywords may be updated as the learning algorithm improves.


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Copyright information

© Springer Science+Business Media, LLC 2010

Authors and Affiliations

  1. 1.Courant Institute of Mathematical Sciences and Department of ChemistryNew York UniversityNew YorkUSA

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