Parallel constrained molecular dynamics

DOI10.1023/A:1019170032549MaRDI QIDQ1587048zbMATH OpenFDO

Authors Olivier Coulaud, Pierre-Eric Bernard

Publication date 22 November 2000

Published in Numerical Algorithms (Search for Journal in Brave)

zbMATH Keywords

constraintsNewton methodparallelismmolecular dynamicsdifferential algebraic systemShake algorithm

Mathematics Subject Classification ID

Numerical methods for differential-algebraic equations (65L80) Biochemistry, molecular biology (92C40) Computational methods for problems pertaining to mechanics of particles and systems (70-08)

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(4)

• A generalized non-iterative matrix method for constraint molecular dynamics simulations
• Revisiting and parallelizing SHAKE
• A modified shake algorithm for maintaining rigid bonds in molecular dynamics simulations of large molecules
• scientific article; zbMATH DE number 5199790 (Why is no real title available?)

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