Estimating statistical distributions using an integral identity
| dc.citation.articleNumber | 204113 | en_US |
| dc.citation.issueNumber | 20 | en_US |
| dc.citation.journalTitle | The Journal of Chemical Physics | en_US |
| dc.citation.volumeNumber | 136 | en_US |
| dc.contributor.author | Zhang, Cheng | en_US |
| dc.contributor.author | Ma, Jianpeng | en_US |
| dc.contributor.org | Applied Physics Program | en_US |
| dc.date.accessioned | 2017-05-03T19:58:19Z | en_US |
| dc.date.available | 2017-05-03T19:58:19Z | en_US |
| dc.date.issued | 2012 | en_US |
| dc.description.abstract | We present an identity for an unbiased estimate of a general statistical distribution. The identity computes the distribution density from dividing a histogram sum over a local window by a correction factor from a mean-force integral, and the mean force can be evaluated as a configuration average. We show that the optimal window size is roughly the inverse of the local mean-force fluctuation. The new identity offers a more robust and precise estimate than a previous one by Adib and Jarzynski [J. Chem. Phys. 122, 014114 (2005)]10.1063/1.1829631. It also allows a straightforward generalization to an arbitrary ensemble and a joint distribution of multiple variables. Particularly we derive a mean-force enhanced version of the weighted histogram analysis method. The method can be used to improve distributions computed from molecular simulations. We illustrate the use in computing a potential energy distribution, a volume distribution in a constant-pressure ensemble, a radial distribution function, and a joint distribution of amino acid backbone dihedral angles. | en_US |
| dc.identifier.citation | Zhang, Cheng and Ma, Jianpeng. "Estimating statistical distributions using an integral identity." <i>The Journal of Chemical Physics,</i> 136, no. 20 (2012) American Institute of Physics: https://doi.org/10.1063/1.4721638. | en_US |
| dc.identifier.doi | https://doi.org/10.1063/1.4721638 | en_US |
| dc.identifier.uri | https://hdl.handle.net/1911/94149 | en_US |
| dc.language.iso | eng | en_US |
| dc.publisher | American Institute of Physics | en_US |
| dc.rights | Article is made available in accordance with the publisher's policy and may be subject to US copyright law. Please refer to the publisher's site for terms of use. | en_US |
| dc.title | Estimating statistical distributions using an integral identity | en_US |
| dc.type | Journal article | en_US |
| dc.type.dcmi | Text | en_US |
| dc.type.publication | publisher version | en_US |
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