Molecular dynamics in arbitrary geometries: Parallel evaluation of pair forces

DOI10.1080/08927020801930554MaRDI QIDQ3509736zbMATH OpenOpenAlexWikidataFDO

Authors Graham B. MacPherson, J. M. Reese

Publication date 2 July 2008

Published in Molecular Simulation (Search for Journal in Brave)

Full work available at URL https://strathprints.strath.ac.uk/5834/

zbMATH Keywords

parallel computingmolecular dynamicshybrid simulationintermolecular force calculationnano fluidics

Mathematics Subject Classification ID

Computational methods for problems pertaining to quantum theory (81-08) Molecular physics (81V55)

Recommendations

• Fast parallel algorithms for short-range molecular dynamics
• Moldy: a portable molecular dynamics simulation program for serial and parallel computers
• Molecular dynamics of clusters of particles interacting with pairwise forces using a massively parallel computer
• Efficient parallel algorithms for molecular dynamics simulations
• Parallel algorithms for molecular dynamics with induction forces

Cites work

• scientific article; zbMATH DE number 46777 (Why is no real title available?)
• scientific article; zbMATH DE number 51567 (Why is no real title available?)
• A continuum and molecular dynamics hybrid method for micro- and nano-fluid flow
• Driven Cavity Flow: From Molecular Dynamics to Continuum Hydrodynamics
• Hybrid atomistic--continuum method for the simulation of dense fluid flows
• Hybrid computations with flux exchange
• Hybrid molecular-continuum fluid dynamics
• The Art of Molecular Dynamics Simulation

Cited in

(9)

• Pulay forces in density functional theory for periodic and molecular systems
• Particle tracking in unstructured, arbitrary polyhedral meshes for use in CFD and molecular dynamics
• Modified force decomposition algorithms for calculating three-body interactions via molecular dynamics
• Cell List algorithms for nonequilibrium molecular dynamics
• Stable numerical methods for determination of the molecular clusters force fields
• An open source, parallel DSMC code for rarefied gas flows in arbitrary geometries
• Geometric filtering of pairwise atomic interactions applied to the design of efficient statistical potentials
• Fluid simulations with atomistic resolution: a hybrid multiscale method with field-wise coupling
• Aspects of parallel molecular dynamics software for nano-fluidics

Describes a project that uses

Uses Software

• OpenFOAM
• METIS
• CGAL

This page was built for publication: Molecular dynamics in arbitrary geometries: Parallel evaluation of pair forces

Report a bug (only for logged in users!)Click here to report a bug for this page (MaRDI item Q3509736)