Exploring large macromolecular functional motions on clusters of multicore processors

DOI10.1016/j.jcp.2013.03.032zbMath1349.92009OpenAlexW2059232762WikidataQ57975939 ScholiaQ57975939MaRDI QIDQ347811

Rosa M. Badia, Enrique S. Quintana-Ortí, Ruymán Reyes, José I. Aliaga, Jose Ramon López-Blanco, Pablo M. Chacón

Publication date: 5 December 2016

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

Full work available at URL: https://doi.org/10.1016/j.jcp.2013.03.032

zbMATH Keywords

eigenvalue problemscomputational biologynormal modesclusters of multicore processorsKrylov-subspace methodmacromolecular machines

Mathematics Subject Classification ID

Biochemistry, molecular biology (92C40) Approximation algorithms (68W25) Computational methods for problems pertaining to biology (92-08)

Related Items (1)

A fast band-Krylov eigensolver for macromolecular functional motion simulation on multicore architectures and graphics processors

Uses Software

• ScaLAPACK
• ARPACK
• MPI
• iMod

Cites Work

• Unnamed Item
• Solving dense generalized eigenproblems on multi-threaded architectures
• Programming matrix algorithms-by-blocks for thread-level parallelism
• Numerical Methods for Large Eigenvalue Problems
• ScaLAPACK Users' Guide

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