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Fluctuation formulas in molecular-dynamics simulations with the weak coupling heat bath
Abstract
The statistical mechanical ensemble associated with molecular-dynamics (MD) simulations with the weak coupling (WC) thermostat proposed by Berendsen et al. [J. Chem. Phys. 81, 3684 (1984)] is analyzed. Using a generalized Liouville equation, an approximate equilibrium distribution function in the configurational space for the WC thermostat is obtained. From this distribution function, fluctuation formulas associated with the constant volume specific heat Cv, pressure coefficient γv, and isothermal compressibility βT are obtained. The validity of the derived distribution function and the fluctuation formulas were examined in a Lennard-Jones fluid. Cv and γv calculated from the formulas for the WC thermostat agree very well with those obtained in the canonical or microcanonical MD.
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Citations
Cites
Computer Simulation of Liquids
Allen, M. P., & Tildesley, D. J. (2017) · doi:10.1093/oso/9780198803195.001.0001 · Cited by 20,945
Cited by
Computer Simulation of Liquids
Allen, M. P., & Tildesley, D. J. (2017) · doi:10.1093/oso/9780198803195.001.0001 · Cited by 20,945
GROMACS: Fast, flexible, and free
Van Der Spoel, D., Lindahl, E., Hess, B., Groenhof, G., Mark, A. E., & Berendsen, H. J. C. (2005) · Journal of Computational Chemistry · doi:10.1002/jcc.20291 · Cited by 19,182
Efficient Algorithms for Langevin and DPD Dynamics
Goga, N., Rzepiela, A. J., de Vries, A. H., Marrink, S. J., & Berendsen, H. J. C. (2012) · Journal of Chemical Theory and Computation · doi:10.1021/ct3000876 · Cited by 334
Force fields and molecular dynamics simulations
González, M. A. (2011) · École thématique de la Société Française de la Neutronique · doi:10.1051/sfn/201112009 · Cited by 295
Chodera, J. D., Swope, W. C., Noé, F., Prinz, J.-H., Shirts, M. R., & Pande, V. S. (2011) · The Journal of Chemical Physics · doi:10.1063/1.3592152 · Cited by 71
Metadata
- Authors
- Morishita, T.
- Venue
- The Journal of Chemical Physics
- Publisher
- AIP Publishing
- Published
- 2000-08-22
- Volume
- 113
- Issue
- 8
- Pages
- 2976-2982
- ISSN
- 0021-9606 (ISSN-L)
- 1089-7690
- OpenAlex
- W1967084512
- Cited by
- 205
- References
- 1
- FWCI
- 3.31
- Type
- journal article
- Language
- en
- Open access
- closed
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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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