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Comment on two distinct notions of free energy

Please always quote using this URN:urn:nbn:de:0296-matheon-2945
  • We comment on two different notions of the thermodynamical free energy that are used in Hamiltonian molecular dynamics. Both concepts have different scopes of applications as was pointed out recently in the context of high--friction Langevin dynamics. We show that problems that rely on either definition can be treated in a uniform way using constrained molecular dynamics. Not only proves this useful in designing algorithms that sample the free energy landscape, but it also clarifies the relation between seemingly contradictory results that are present in the literature.

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Metadaten
Author:Carsten Hartmann
URN:urn:nbn:de:0296-matheon-2945
Referee:Christof Schütte
Document Type:Preprint, Research Center Matheon
Language:English
Date of first Publication:2005/11/14
Release Date:2005/10/11
Institute:Freie Universität Berlin
Zuse Institute Berlin (ZIB)
Preprint Number:286
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