The DOI matches its Crossref record; 1 of the 1 references it cites were found in a registry or an index.
Constant pressure molecular dynamics algorithms
Abstract
Modularly invariant equations of motion are derived that generate the isothermal–isobaric ensemble as their phase space averages. Isotropic volume fluctuations and fully flexible simulation cells as well as a hybrid scheme that naturally combines the two motions are considered. The resulting methods are tested on two problems, a particle in a one-dimensional periodic potential and a spherical model of C60 in the solid/fluid phase.
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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
QuantumATK: an integrated platform of electronic and atomic-scale modelling tools
Smidstrup, S., Markussen, T., Vancraeyveld, P., Wellendorff, J., Schneider, J., Gunst, T., Verstichel, B., Stradi, D., Khomyakov, P. A., Vej-Hansen, U. G., et al. (2020) · Journal of Physics: Condensed Matter · doi:10.1088/1361-648x/ab4007 · Cited by 1,920
Predicting Crystal Structures: The Parrinello-Rahman Method Revisited
Martoňák, R., Laio, A., & Parrinello, M. (2003) · Physical Review Letters · doi:10.1103/physrevlett.90.075503 · Cited by 894
A simple polarizable model of water based on classical Drude oscillators
Lamoureux, G., MacKerell, A. D., & Roux, B. (2003) · The Journal of Chemical Physics · doi:10.1063/1.1598191 · Cited by 688
Electrical recognition of the twenty proteinogenic amino acids using an aerolysin nanopore
Ouldali, H., Sarthak, K., Ensslen, T., Piguet, F., Manivet, P., Pelta, J., Behrends, J. C., Aksimentiev, A., & Oukhaled, A. (2020) · Nature Biotechnology · doi:10.1038/s41587-019-0345-2 · Cited by 474
Metadata
- Authors
- Martyna, G. J., Tobias, D. J., & Klein, M. L.
- Venue
- The Journal of Chemical Physics
- Publisher
- AIP Publishing
- Published
- 1994-09-01
- Volume
- 101
- Issue
- 5
- Pages
- 4177-4189
- ISSN
- 0021-9606 (ISSN-L)
- 1089-7690
- OpenAlex
- W1972758026
- Cited by
- 5,804
- References
- 1
- FWCI
- 7.56
- Type
- journal article
- Language
- en
- Open access
- closed
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- Martyna, G. J., Tobias, D. J., & Klein, M. L. (1994). Constant pressure molecular dynamics algorithms. The Journal of Chemical Physics. https://doi.org/10.1063/1.467468
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Bibliographic data: Semantic Scholar, OpenAlex, Crossref.
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.
