Multidimensional replica-exchange method for free-energy calculations
β Scribed by Sugita, Yuji; Kitao, Akio; Okamoto, Yuko
- Book ID
- 118262332
- Publisher
- American Institute of Physics
- Year
- 2000
- Tongue
- English
- Weight
- 361 KB
- Volume
- 113
- Category
- Article
- ISSN
- 0021-9606
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π SIMILAR VOLUMES
The recently formulated weighted histogram analysis method (WHAM)' is an extension of Ferrenberg and Swendsen's multiple histogram technique for freeenergy and potential of mean force calculations. As an illustration of the method, we have calculated the two-dimensional potential of mean force surfa
We present here a new iterative technique for reliable estimation of multidimensional free energy and potential of mean force (PMF) values by computer simulation. This method is an extension of the weighted histogram analysis method [S. Kumar et al., I. Comp. Chem., 13, 1011, (199211. We have tested