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New approach to Monte Carlo calculation of the free energy: Method of expanded ensembles
Abstract
We propose a new effective Monte Carlo (MC) procedure for direct calculation of the free energy in a single MC run. The partition function of the expanded ensemble is introduced including a sum of canonical partition functions with a set of temperatures and additive factors (modification). Random walk in the space of both particle coordinates and temperatures provides calculation of free energy in a wide range of T. The method was applied to a primitive model of electrolyte including the region of low temperatures. In similar way other variants of expanded ensembles are constructed (e.g., over the number of particles N or volume V). Its facilities in quantum statistics (path integral Monte Carlo) and some other applications are also discussed.
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Cited by
Abraham, M. J., Murtola, T., Schulz, R., Páll, S., Smith, J. C., Hess, B., & Lindahl, E. (2015) · SoftwareX · doi:10.1016/j.softx.2015.06.001 · Cited by 27,190
Entropy-Enthalpy Compensation: Role and Ramifications in Biomolecular Ligand Recognition and Design
Chodera, J. D., & Mobley, D. L. (2013) · Annual Review of Biophysics · doi:10.1146/annurev-biophys-083012-130318 · Cited by 531
Chodera, J. D., Swope, W. C., Pitera, J. W., Seok, C., & Dill, K. A. (2007) · Journal of Chemical Theory and Computation · doi:10.1021/ct0502864 · Cited by 503
Guidelines for the analysis of free energy calculations
Klimovich, P. V., Shirts, M. R., & Mobley, D. L. (2015) · Journal of Computer-Aided Molecular Design · doi:10.1007/s10822-015-9840-9 · Cited by 490
Jämbeck, J. P. M., & Lyubartsev, A. P. (2014) · The Journal of Physical Chemistry B · doi:10.1021/jp4111234 · Cited by 73
Self-citation
Metadata
- Authors
- Lyubartsev, A. P., Martsinovski, A. A., Shevkunov, S. V., & Vorontsov-Velyaminov, P. N.
- Venue
- The Journal of Chemical Physics
- Publisher
- AIP Publishing
- Published
- 1992-02-01
- Volume
- 96
- Issue
- 3
- Pages
- 1776-1783
- ISSN
- 0021-9606 (ISSN-L)
- 1089-7690
- OpenAlex
- W2089435371
- Cited by
- 1,025
- References
- 0
- FWCI
- 3.05
- Type
- journal article
- Language
- en
- Open access
- closed
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- Lyubartsev, A. P., Martsinovski, A. A., Shevkunov, S. V., & Vorontsov-Velyaminov, P. N. (1992). New approach to Monte Carlo calculation of the free energy: Method of expanded ensembles. The Journal of Chemical Physics. https://doi.org/10.1063/1.462133
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Contains information from the Semantic Scholar Academic Graph Datasets, made available under the ODC Attribution License (ODC-BY 1.0).
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