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On the calculation of entropy from covariance matrices of the atomic fluctuations
Abstract
An ad hoc method for calculating the entropy of a biomolecular system from the covariance matrix of the atomic fluctuations is analyzed. It is shown that its essential assumption can be eliminated by a quasiharmonic analysis. The computer time required for use of the latter is of the same order as that of the former.
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Metadata
- Authors
- Andricioaei, I., & Karplus, M.
- Venue
- The Journal of Chemical Physics
- Publisher
- AIP Publishing
- Published
- 2001-10-08
- Volume
- 115
- Issue
- 14
- Pages
- 6289-6292
- ISSN
- 0021-9606 (ISSN-L)
- 1089-7690
- OpenAlex
- W2011691446
- Cited by
- 510
- References
- 0
- FWCI
- 2.50
- Type
- journal article
- Language
- en
- Open access
- closed
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- Andricioaei, I., & Karplus, M. (2001). On the calculation of entropy from covariance matrices of the atomic fluctuations. The Journal of Chemical Physics. https://doi.org/10.1063/1.1401821
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Contains information from the Semantic Scholar Academic Graph Datasets, made available under the ODC Attribution License (ODC-BY 1.0).
Semantic Scholar’s data is described in: Kinney, R., et al. (2023). The Semantic Scholar Open Data Platform. arXiv:2301.10140.
