A stable, rapidly converging conjugate gradient method for energy minimization

Stanley J. Watowich, Eric S. Meyer, Ray Hagstrom, Robert Josephs

Research output: Contribution to journalArticle

27 Citations (Scopus)

Abstract

We apply Shanno's conjugate gradient algorithm to the problem of minimizing the potential energy function associated with molecular mechanical calculations. Shanno's algorithm is stable with respect to roundoff errors and inexact line searches and converges rapidly to a minimum. Equally important, this algorithm can improve the rate of convergence to a minimum by a factor of 5 relative to Fletcher‐Reeves or Polak‐Ribière minimizers when used within the molecular mechanics package AMBER. Comparable improvements are found for a limited number of simulations when the Polak‐Ribière direction vector is incorporated into the Shanno algorithm.

Original languageEnglish (US)
Pages (from-to)650-661
Number of pages12
JournalJournal of Computational Chemistry
Volume9
Issue number6
DOIs
StatePublished - 1988
Externally publishedYes

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Conjugate gradient method
Energy Minimization
Conjugate Gradient Method
Inexact Line Search
Molecular Mechanics
Conjugate Gradient Algorithm
Rounding error
Potential energy functions
Potential Function
Energy Function
Minimizer
Molecular mechanics
Rate of Convergence
Converge
Simulation

ASJC Scopus subject areas

  • Chemistry(all)
  • Computational Mathematics

Cite this

A stable, rapidly converging conjugate gradient method for energy minimization. / Watowich, Stanley J.; Meyer, Eric S.; Hagstrom, Ray; Josephs, Robert.

In: Journal of Computational Chemistry, Vol. 9, No. 6, 1988, p. 650-661.

Research output: Contribution to journalArticle

Watowich, Stanley J. ; Meyer, Eric S. ; Hagstrom, Ray ; Josephs, Robert. / A stable, rapidly converging conjugate gradient method for energy minimization. In: Journal of Computational Chemistry. 1988 ; Vol. 9, No. 6. pp. 650-661.
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