Pair potential calculation of molecular associations: A vectorized version

DOI10.1016/0010-4655(91)90081-UzbMath0875.65068WikidataQ64017730 ScholiaQ64017730MaRDI QIDQ1366062

Enrique Ortí, José Sánchez-Marín, Francisco Torrens

Publication date: 10 November 1997

Published in: Computer Physics Communications (Search for Journal in Brave)

zbMATH Keywords

expansionsimplexvectorizationgeometry optimizationpair potentialsteepest-descentatom-atom potentialBroyden-Fletcher-Goldfarb-Shanno optimization methodinteracting molecular systemsmolecular associations

Mathematics Subject Classification ID

Numerical mathematical programming methods (65K05) Applications of mathematical programming (90C90) Parallel numerical computation (65Y05) Software, source code, etc. for problems pertaining to quantum theory (81-04) Molecular physics (81V55)

Cites Work

• Variance algorithm for minimization
• Sequential Application of Simplex Designs in Optimisation and Evolutionary Operation

This page was built for publication: Pair potential calculation of molecular associations: A vectorized version