Multivariate Minimization in Computational Chemistry

Research output: Chapter in Book/Report/Conference proceedingChapter

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 languageEnglish (US)
Title of host publicationInterdisciplinary Applied Mathematics
PublisherSpringer Nature
Pages345-384
Number of pages40
DOIs
StatePublished - 2010

Publication series

NameInterdisciplinary Applied Mathematics
Volume21
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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