A modified shake algorithm for maintaining rigid bonds in molecular dynamics simulations of large molecules

DOI10.1016/0021-9991(89)90160-5zbMath0688.65077OpenAlexW2015828831WikidataQ59567736 ScholiaQ59567736MaRDI QIDQ1263954

K. Appert

Publication date: 1989

Published in: Journal of Computational Physics (Search for Journal in Brave)

Full work available at URL: https://doi.org/10.1016/0021-9991(89)90160-5

zbMATH Keywords

finite-difference methodmolecular dynamics simulationsfinite-difference schemepolyatomic moleculesiterative relaxationleapfrog algorithmMSHAKE algorithm

Mathematics Subject Classification ID

Partial differential equations of mathematical physics and other areas of application (35Q99) Applications to the sciences (65Z05) Molecular physics (81V55)

Related Items (4)

P-SHAKE: a quadratically convergent SHAKE in \(O(n^2)\) ⋮ -SHAKE: an extension to SHAKE for the explicit treatment of angular constraints ⋮ A technique for calculating particle systems containing rigid and soft parts ⋮ An atomistic-to-continuum molecular dynamics: theory, algorithm, and applications

Cites Work

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• Geometric properties of the monotonic Lagrangian grid algorithm for near neighbor calculations
• Molecular dynamics with constraints
• A vectorized near neighbors algorithm of order N using a monotonic logical grid

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