A recipe for evaluating and differentiating cos ϕ expressions

Research output: Contribution to journalArticle

Abstract

We present a simple recipe for calculating and differentiating cosine of bond angle and dihedral angle expressions. The resulting formulas can be incorporated in a straightforward manner into the bond angle and dihedral angle components of potential energy functions. These formulas rely only on expressions and derivatives of dot products, and, in particular, they avoid cross products as well as excessive Fortran function references. Consequently, the expressions derived in this article can be written compactly and evaluated rapidly.

Original languageEnglish (US)
Pages (from-to)951-956
Number of pages6
JournalJournal of Computational Chemistry
Volume10
Issue number7
DOIs
StatePublished - 1989

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Dihedral angle
Potential energy functions
Angle
Cross product
Potential Function
Derivatives
Energy Function
Scalar, inner or dot product
Derivative

ASJC Scopus subject areas

  • Chemistry(all)
  • Computational Mathematics

Cite this

A recipe for evaluating and differentiating cos ϕ expressions. / Schlick, Tamar.

In: Journal of Computational Chemistry, Vol. 10, No. 7, 1989, p. 951-956.

Research output: Contribution to journalArticle

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