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An ergodic sampling scheme for constrained Hamiltonian systems with applications to molecular dynamics

Please always quote using this URN:urn:nbn:de:0296-matheon-4095
  • We address the problem of computing canonical ensembles of Hamiltonian systems that are subject to holonomic constraints. For this purpose we introduce a hybrid Monte-Carlo scheme that allows for sampling configurational expectation values in the canonical ensemble without bias, proving ergodicity for the proposed scheme. In doing so, we extend recent ideas of Canc\`es \emph{et al.} (\emph{M2AN, Vol. 41, No. 2, pp. 351-389, 2007}) who could prove a law of large numbers for unconstrained molecular systems with a separable Hamiltonian employing a least-action principle. The sampling scheme is illustrated by means of calculating the free energy profile of a small peptide.

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Metadaten
Author:Carsten Hartmann
URN:urn:nbn:de:0296-matheon-4095
Referee:Christof Schütte
Document Type:Preprint, Research Center Matheon
Language:English
Date of first Publication:2008/03/13
Release Date:2007/08/14
Preprint Number:479
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