Analysis of the SHAKE-SOR algorithm for constrained molecular dynamics simulations

DOI10.4310/MAA.2000.V7.N3.A11zbMATH Open0995.92019OpenAlexW938751171MaRDI QIDQ1601150FDOQ1601150

Tamar Schlick, L. Ridgway Scott, Dexuan Xie

Publication date: 19 June 2002

Published in: Methods and Applications of Analysis (Search for Journal in Brave)

Full work available at URL: https://doi.org/10.4310/maa.2000.v7.n3.a11

zbMATH Keywords

SHAKEconstrained molecular dynamicsSOR-Newton iterative method

Mathematics Subject Classification ID

Biochemistry, molecular biology (92C40) Probabilistic models, generic numerical methods in probability and statistics (65C20) Biophysics (92C05)

Cited In (5)

• WIGGLE: a new constrained molecular dynamics algorithm in Cartesian coordinates
• A generalized non-iterative matrix method for constraint molecular dynamics simulations
• Randomized time Riemannian manifold Hamiltonian Monte Carlo
• The Force of Constraint in Predictor-Corrector Algorithms for Shake Constraint Dynamics
• SHAKE and the exact constraint satisfaction of the dynamics of semi-rigid molecules in Cartesian coordinates, 1973--1977

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