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Jahresbericht 2007 (2008)

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Publikationsdatum: 2019-10-24

Schlagwort(e): ddc:080

Sprache: Deutsch

Materialart: annualzib , doc-type:report

Format: application/pdf

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An efficient analysis of rare events in canonical ensemble dynamics (2008)

Weber, Marcus

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Publikationsdatum: 2016-06-09

Beschreibung: For an analysis of a molecular system from a computational statistical thermodynamics point of view, extensive molecular dynamics simulations are very inefficient. During this procedure, at lot of redundant data is generated. Whereas the algorithms spend most of the computing time for a sampling of configurations within the basins of the potential energy landscape of the molecular system, the important information about the long-time behaviour of the molecules is given by transition regions and barriers between the basins, which are sampled rarely only. Thinking of molecular dynamics trajectories, researchers try to figure out which kind of dynamical model is suitable for an efficient simulation. This article suggests to change the point of view from extensive simulation of molecular dynamics trajectories to more efficient sampling strategies of the conformation dynamics approach.

Schlagwort(e): ddc:500

Sprache: Englisch

Materialart: reportzib , doc-type:preprint