Umbrella sampling: Difference between revisions
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*[http://dx.doi.org/10.1063/1.1739216 Peter Virnau and Marcus Müller "Calculation of free energy through successive umbrella sampling", Journal of Chemical Physics '''120''' 10925 (2004)] | *[http://dx.doi.org/10.1063/1.1739216 Peter Virnau and Marcus Müller "Calculation of free energy through successive umbrella sampling", Journal of Chemical Physics '''120''' 10925 (2004)] | ||
*[http://dx.doi.org/10.1063/1.4729373 Johannes Kästner "Umbrella integration with higher-order correction terms", Journal of Chemical Physics '''136''' 234102 (2012)] | *[http://dx.doi.org/10.1063/1.4729373 Johannes Kästner "Umbrella integration with higher-order correction terms", Journal of Chemical Physics '''136''' 234102 (2012)] | ||
*[http://dx.doi.org/10.1063/1.4736317 Matthias U. Bohner and Johannes Kästner "An algorithm to find minimum free-energy paths using umbrella integration", Journal of Chemical Physics '''137''' 034105 (2012)] | |||
[[category: computer simulation techniques]] | [[category: computer simulation techniques]] | ||
Latest revision as of 12:57, 19 September 2012
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Umbrella sampling [1] [2]is a Monte Carlo technique for estimation of the Helmholtz energy function.
Non-equilibrium processes[edit]
References[edit]
- ↑ Glenn M. Torrie and John P. Valleau "Monte Carlo free energy estimates using non-Boltzmann sampling: Application to the sub-critical Lennard-Jones fluid", Chemical Physics Letters 28 pp. 578-581 (1974)
- ↑ G. M. Torrie and J. P. Valleau "Nonphysical sampling distributions in Monte Carlo free-energy estimation: Umbrella sampling", Journal of Computational Physics 23 pp. 187-199 (1977)
Related reading
- Peter Virnau and Marcus Müller "Calculation of free energy through successive umbrella sampling", Journal of Chemical Physics 120 10925 (2004)
- Johannes Kästner "Umbrella integration with higher-order correction terms", Journal of Chemical Physics 136 234102 (2012)
- Matthias U. Bohner and Johannes Kästner "An algorithm to find minimum free-energy paths using umbrella integration", Journal of Chemical Physics 137 034105 (2012)