Error and timing analysis of multiple time-step integration methods for molecular dynamics

DOI10.1016/J.CPC.2006.10.005zbMath1196.82050OpenAlexW2082220380MaRDI QIDQ710076

Yuefan Deng, Guowen Han, Glenn J. Martyna, James G. Glimm

Publication date: 18 October 2010

Published in: Computer Physics Communications (Search for Journal in Brave)

Full work available at URL: https://doi.org/10.1016/j.cpc.2006.10.005

zbMATH Keywords

error analysismolecular dynamicsCoulomb forcesEwald methodsmultiple time-step

Mathematics Subject Classification ID

Related Items (4)

Artificial intelligence for accelerating time integrations in multiscale modeling ⋮ Multiple-time-stepping generalized hybrid Monte Carlo methods ⋮ Stability of asynchronous variational integrators ⋮ A multiple time stepping algorithm for efficient multiscale modeling of platelets flowing in blood plasma

Uses Software

• SETTLE

Cites Work

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• RATTLE: A velocity version of the SHAKE algorithm for molecular dynamics calculations
• Ewald summation techniques in perspective: A survey
• Comments on P\(^3\)M, FMM, and the Ewald method for large periodic Coulombic systems
• Algorithmic challenges in computational molecular biophysics
• Masking resonance artifacts in force-splitting methods for biomolecular simulations by extrapolative Langevin dynamics
• Dangers of multiple time step methods

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