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Full Record Details
Persistent URL
http://purl.org/net/epubs/work/41452
Record Status
Checked
Record Id
41452
Title
Bridging the gap between thermodynamic integration and umbrella sampling provides a novel analysis method: "Umbrella integration"
Contributors
J Kaestner (Max Planck Inst. for Coal Research)
,
W Thiel (Max Planck Inst. for Coal Research)
Abstract
We present a method to analyze biased molecular-dynamics and Monte Carlo simulations, also known as umbrella sampling. In the limiting case of a strong bias, this method is equivalent to thermodynamic integration. It employs only quantities with easily controllable equilibration and greatly reduces the statistical errors compared to the standard weighted histogram analysis method. We show the success of our approach for two examples, one analytic function, and one biological system.
Organisation
CCLRC
Keywords
Physics
,
Chemistry
Funding Information
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Language
English (EN)
Type
Details
URI(s)
Local file(s)
Year
Journal Article
J Phys Chem
123 (2005): 144104.
doi:10.1063/1.2052648
2005
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