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A Comparison of Particle-Particle, Particle-Mesh and Ewald Methods for Calculating Electrostatic Interactions in Periodic Molecular Systems
Abstract
We compare the Particle-Particle Particle-Mesh (PPPM) and Ewald methods for calculating electrostatic interactions in periodic molecular systems. A brief comparison of the theories shows that the methods are very similar differing mainly in the technique which is used to perform the “k-space” or mesh calculation. Because the PPPM utilizes the highly efficient numerical Fast Fourier Transform (FFT) method it requires significantly less computational effort than the Ewald method and scales almost linearly with system size.
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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
A smooth particle mesh Ewald method
Essmann, U., Perera, L., Berkowitz, M. L., Darden, T., Lee, H., & Pedersen, L. G. (1995) · The Journal of Chemical Physics · doi:10.1063/1.470117 · Cited by 22,514
Darden, T., Perera, L., Li, L., & Pedersen, L. (1999) · Structure · doi:10.1016/s0969-2126(99)80033-1 · Cited by 676
Fennell, C. J., & Gezelter, J. D. (2006) · The Journal of Chemical Physics · doi:10.1063/1.2206581 · Cited by 667
van der Spoel, D., van Maaren, P. J., & Berendsen, H. J. C. (1998) · The Journal of Chemical Physics · doi:10.1063/1.476482 · Cited by 659
Comments on P3M, FMM, and the Ewald method for large periodic Coulombic systems
Pollock, E. L., & Glosli, J. (1996) · Computer Physics Communications · doi:10.1016/0010-4655(96)00043-4 · Cited by 422
Metadata
- Authors
- Luty, B. A., Davis, M. E., Tironi, I. G., & Van Gunsteren, W. F.
- Venue
- Molecular Simulation
- Publisher
- Informa UK Limited
- Published
- 1994-12
- Volume
- 14
- Issue
- 1
- Pages
- 11-20
- ISSN
- 0892-7022 (ISSN-L)
- 1029-0435
- OpenAlex
- W2058287541
- Cited by
- 230
- References
- 1
- FWCI
- 3.08
- Type
- journal article
- Language
- en
- Open access
- closed
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- CoChat. (2026). Citation check: A Comparison of Particle-Particle, Particle-Mesh and Ewald Methods for Calculating Electrostatic Interactions in Periodic Molecular Systems. https://app.cochat.ai/papers/10.1080/08927029408022004
- The paper
- Luty, B. A., Davis, M. E., Tironi, I. G., & Van Gunsteren, W. F. (1994). A Comparison of Particle-Particle, Particle-Mesh and Ewald Methods for Calculating Electrostatic Interactions in Periodic Molecular Systems. Molecular Simulation. https://doi.org/10.1080/08927029408022004
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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.
