Fast analysis of molecular dynamics trajectories with graphics processing units -- radial distribution function histogramming

DOI10.1016/J.JCP.2011.01.048MaRDI QIDQ543778zbMATHOpenAlexWikidataFDO

Authors Benjamin G. Levine, John E. Stone, Axel Kohlmeyer

Publication date 17 June 2011

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

Full work available at URL https://doi.org/10.1016/j.jcp.2011.01.048

zbMATH Keywords

GPGPUtwo-point correlation functionpair distribution function

Mathematics Subject Classification ID

Parallel numerical computation (65Y05) Software, source code, etc. for problems pertaining to statistical mechanics (82-04) Numerical algorithms for specific classes of architectures (65Y10)

Recommendations

• Enhanced molecular dynamics performance with a programmable graphics processor
• GPAMM-software package for molecular dynamics on graphical processing units
• The Metropolis Monte Carlo method with CUDA enabled graphic processing units
• Fast multipole methods on graphics processors
• GPU-accelerated molecular dynamics simulation of solid covalent crystals

Cites work

• scientific article; zbMATH DE number 5981349 (Why is no real title available?)
• scientific article; zbMATH DE number 5278506 (Why is no real title available?)
• General purpose molecular dynamics simulations fully implemented on graphics processing units
• Quantum Monte Carlo on graphical processing units

Describes a project that uses

Uses Software

• CUDA
• CHARMM
• VMD
• ACEMD

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