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.
Author: | Peter Deuflhard, Marcus Weber |
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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 |