Keywords:
Forschungsbericht
Description / Table of Contents:
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.
Type of Medium:
Online Resource
Pages:
Online-Ressource (14 S., 234 KB)
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graph. Darst.
Series Statement:
ZIB-Report / Konrad-Zuse-Zentrum für Informationstechnik Berlin 2008,36
URL:
http://webdoc.sub.gwdg.de/ebook/serien/ah/ZIB/ZR-08-36.pdf
URL:
https://edocs.tib.eu/files/e01fn09/60788665X.pdf
URL:
https://edocs.tib.eu/files/e01fn09/60788665Xl.pdf
DDC:
380
Language:
English
Note:
Unterschiede zwischen dem gedruckten Dokument und der elektronischen Ressource können nicht ausgeschlossen werden. - Auch als gedr. Ausg. vorhanden
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Systemvoraussetzungen: Acrobat reader.
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