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

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

proteins; conjugate gradient method; Cholesky factorization; molecular dynamics simulations; bond-length constraints

Mathematics Subject Classification ID

65F10: Iterative numerical methods for linear systems

35Q40: PDEs in connection with quantum mechanics

65Z05: Applications to the sciences

81V55: Molecular physics

92E10: Molecular structure (graph-theoretic methods, methods of differential topology, etc.)

65F05: Direct numerical methods for linear systems and matrix inversion

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