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

DOI10.1016/J.JCP.2011.01.048zbMath1221.82010OpenAlexW2086841337WikidataQ34895187 ScholiaQ34895187MaRDI QIDQ543778

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

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

two-point correlation functionGPGPUpair distribution function

Mathematics Subject Classification ID

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

Uses Software

• CUDA
• CHARMM
• VMD
• ACEMD

Cites Work

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• Quantum Monte Carlo on graphical processing units
• General purpose molecular dynamics simulations fully implemented on graphics processing units

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