Parallel constrained molecular dynamics

DOI10.1023/A:1019170032549zbMATH Open1058.65511MaRDI QIDQ1587048FDOQ1587048

Authors: Olivier Coulaud, Pierre-Eric Bernard 

Publication date: 22 November 2000

Published in: Numerical Algorithms (Search for Journal in Brave)

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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)

Cited In (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
• Title not available (Why is that?)

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