Comparison of two methods for solving linear equations occurring in molecular dynamics applications

DOI10.1016/0010-4655(95)00135-2zbMath0921.65025OpenAlexW1976694449MaRDI QIDQ1282921

John W. Perram, Jens H. Ovesen, Henrik Gordon Petersen

Publication date: 13 April 1999

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

Full work available at URL: https://doi.org/10.1016/0010-4655(95)00135-2

zbMATH Keywords

proteinsconjugate gradient methodCholesky factorizationmolecular dynamics simulationsbond-length constraints

Mathematics Subject Classification ID

Iterative numerical methods for linear systems (65F10) PDEs in connection with quantum mechanics (35Q40) Applications to the sciences (65Z05) Molecular physics (81V55) Molecular structure (graph-theoretic methods, methods of differential topology, etc.) (92E10) Direct numerical methods for linear systems and matrix inversion (65F05)

Uses Software

• symrcm

Cites Work

• Unnamed Item
• Hamilton's equations for constrained dynamical systems
• A rigorous comparison of the Ewald method and the fast multipole method in two dimensions
• VARIATION PRINCIPLES IN DYNAMICS

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