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Bridging the gap between thermodynamic integration and umbrella sampling provides a novel analysis method: “Umbrella integration”.
- Source :
- Journal of Chemical Physics; 10/8/2005, Vol. 123 Issue 14, p144104, 5p, 5 Graphs
- Publication Year :
- 2005
-
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. [ABSTRACT FROM AUTHOR]
Details
- Language :
- English
- ISSN :
- 00219606
- Volume :
- 123
- Issue :
- 14
- Database :
- Complementary Index
- Journal :
- Journal of Chemical Physics
- Publication Type :
- Academic Journal
- Accession number :
- 18616958
- Full Text :
- https://doi.org/10.1063/1.2052648