A smooth particle mesh Ewald method
Ulrich Essmann, L. Perera, Max L. Berkowitz, Tom Darden, Hsing Lee, Lee G. Pedersen
The Journal of Chemical Physics · 1995 · 23,457 citations
Abstract
The previously developed particle mesh Ewald method is reformulated in terms of efficient B-spline interpolation of the structure factors. This reformulation allows a natural extension of the method to potentials of the form 1/rp with p≥1. Furthermore, efficient calculation of the virial tensor follows. Use of B-splines in place of Lagrange interpolation leads to analytic gradients as well as a significant improvement in the accuracy. We demonstrate that arbitrary accuracy can be achieved, independent of system size N, at a cost that scales as N log(N). For biomolecular systems with many thousands of atoms this method permits the use of Ewald summation at a computational cost comparable to that of a simple truncation method of 10 Å or less.
Cite this paper
Essmann, U., Perera, L., Berkowitz, M. L., Darden, T., Lee, H., & Pedersen, L. G. (1995). A smooth particle mesh ewald method. The Journal of Chemical Physics, 103(19), 8577–8593. https://doi.org/10.1063/1.470117
Read it with every claim anchored
Add this paper to a project, ask questions of it, and get answers that point to the exact passage.
Start freeRelated papers
- A short history of SHELX2007
- UCSF Chimera—A visualization system for exploratory research and analysis2004
- Highly accurate protein structure prediction with AlphaFold2021
- AutoDock Vina: Improving the speed and accuracy of docking with a new scoring function, efficient optimization, and multithreading2009
- Features and development of Coot2010
Metadata from OpenAlex (CC0). Citations are generated from the published record.