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Statistically optimal analysis of samples from multiple equilibrium states
We present a new estimator for computing free energy differences and thermodynamic expectations as well as their uncertainties from samples obtained from multiple equilibrium states via either simulation or experiment. The estimator, which we call the multistate Bennett acceptance ratio estimator (M...
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| Hlavní autoři: | , |
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| Médium: | Artigo |
| Jazyk: | Inglês |
| Vydáno: |
American Institute of Physics
2008
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| Témata: | |
| On-line přístup: | https://ncbi.nlm.nih.gov/pmc/articles/PMC2671659/ https://ncbi.nlm.nih.gov/pubmed/19045004 https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1063/1.2978177 |
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