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

DOI10.1016/J.JCP.2007.03.010zbMath1126.82014OpenAlexW2070278420WikidataQ43183217 ScholiaQ43183217MaRDI QIDQ996478

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

zbMATH Keywords

molecular dynamicsforce fieldEwald sum

Mathematics Subject Classification ID

Molecular physics (81V55)

Related Items (2)

Energy-momentum conserving integration schemes for molecular dynamics ⋮ Removal of spurious self-interactions in particle-mesh methods

Uses Software

• NAMD
• SETTLE

Cites Work

• Monitoring energy drift with shadow Hamiltonians
• Multilevel matrix multiplication and fast solution of integral equations
• Comments on P\(^3\)M, FMM, and the Ewald method for large periodic Coulombic systems
• A fast algorithm for particle simulations
• Unnamed Item

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