Multivariate Minimization in Computational Chemistry

Tamar Schlick

doi:10.1007/978-1-4419-6351-2_11

Multivariate Minimization in Computational Chemistry

Tamar Schlick

Chemistry

Research output: Chapter in Book/Report/Conference proceeding › Chapter

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.

Original language	English (US)
Title of host publication	Interdisciplinary Applied Mathematics
Publisher	Springer Nature
Pages	345-384
Number of pages	40
DOIs	https://doi.org/10.1007/978-1-4419-6351-2_11
State	Published - 2010

Publication series

Name	Interdisciplinary Applied Mathematics
Volume	21
ISSN (Print)	0939-6047
ISSN (Electronic)	2196-9973

Keywords

Conjugate Gradient
Conjugate Gradient Method
Descent Direction
Line Search
Potential Energy Function

ASJC Scopus subject areas

Applied Mathematics
Computational Mathematics
Computational Theory and Mathematics
Management Science and Operations Research

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10.1007/978-1-4419-6351-2_11

Cite this

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KW - Line Search

KW - Potential Energy Function

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Multivariate Minimization in Computational Chemistry

Abstract

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Keywords

ASJC Scopus subject areas

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