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

DOI10.1016/J.CPC.2006.10.005zbMATH Open1196.82050OpenAlexW2082220380MaRDI QIDQ710076FDOQ710076

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

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

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zbMATH Keywords

error analysismolecular dynamicsCoulomb forcesEwald methodsmultiple time-step

Mathematics Subject Classification ID

Cites Work

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• Algorithmic challenges in computational molecular biophysics
• RATTLE: A velocity version of the SHAKE algorithm for molecular dynamics calculations
• Comments on P\(^3\)M, FMM, and the Ewald method for large periodic Coulombic systems
• Dangers of multiple time step methods
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• Ewald summation techniques in perspective: A survey
• Masking resonance artifacts in force-splitting methods for biomolecular simulations by extrapolative Langevin dynamics
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Cited In (13)

• Overcoming instabilities in Verlet-I/r-RESPA with the mollified impulse method
• Increasing the Time Step and Efficiency of Molecular Dynamics Simulations: Optimal Solutions for Equilibrium Simulations or Structure Refinement of Large Biomolecules
• Title not available (Why is that?)
• Title not available (Why is that?)
• Artificial intelligence for accelerating time integrations in multiscale modeling
• Stability of asynchronous variational integrators
• Error Analysis of Symplectic Multiple Time Stepping
• Multiresolution molecular mechanics: convergence and error structure analysis
• Numerical comparison of some explicit time integration schemes used in DEM, FEM/DEM and molecular dynamics
• Inconsistency errors of constant velocity multi-time step integration algorithms
• Multiple-time-stepping generalized hybrid Monte Carlo methods
• A multiple time stepping algorithm for efficient multiscale modeling of platelets flowing in blood plasma
• Verlet-I/R-RESPA/Impulse is Limited by Nonlinear Instabilities

Uses Software

• SETTLE

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