Correcting mesh-based force calculations to conserve both energy and momentum in molecular dynamics simulations

DOI10.1016/J.JCP.2007.03.010zbMATH Open1126.82014OpenAlexW2070278420WikidataQ43183217 ScholiaQ43183217MaRDI QIDQ996478FDOQ996478

Robert D. Skeel, James C. Phillips, David Hardy

Publication date: 14 September 2007

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

Full work available at URL: http://europepmc.org/articles/pmc2346486

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zbMATH Keywords

force fieldmolecular dynamicsEwald sum

Mathematics Subject Classification ID

Molecular physics (81V55)

Cites Work

• A fast algorithm for particle simulations
• Title not available (Why is that?)
• Multilevel matrix multiplication and fast solution of integral equations
• Comments on P\(^3\)M, FMM, and the Ewald method for large periodic Coulombic systems
• Monitoring energy drift with shadow Hamiltonians

Cited In (5)

• Modified force decomposition algorithms for calculating three-body interactions via molecular dynamics
• Title not available (Why is that?)
• Simulation algorithm that conserves energy and momentum for molecular dynamics of systems driven by switching potentials
• Removal of spurious self-interactions in particle-mesh methods
• Energy-momentum conserving integration schemes for molecular dynamics

Uses Software

• NAMD
• SETTLE

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