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Robust Perron Cluster Analysis in Conformation Dynamics

Please always quote using this URN:urn:nbn:de:0296-matheon-32
  • The key to molecular conformation dynamics is the direct identification of metastable conformations, which are almost invariant sets of molecular dynamical systems. Once some reversible Markov operator has been discretized, a generalized symmetric stochastic matrix arises. This matrix can be treated by Perron cluster analysis, a rather recent method involving a Perron cluster eigenproblem. The paper presents an improved Perron cluster analysis algorithm, which is more robust than earlier suggestions. Numerical examples are included.

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Metadaten
Author:Peter Deuflhard, Marcus Weber
URN:urn:nbn:de:0296-matheon-32
Referee:Anton Bovier
Document Type:Preprint, Research Center Matheon
Language:English
Date of first Publication:2003/04/12
Release Date:2003/04/12
Institute:Freie Universität Berlin
Zuse Institute Berlin (ZIB)
Preprint Number:1
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