ArticleNature communications2026
Accelerating molecular dynamics simulations using fast Ewald summation with prolates.
Article in Nature communications, 2026. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 1 paper.
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Who cites it
1 citing paper in PubMed.
- Accelerating molecular dynamics simulations using fast Ewald summation with prolates.Nature communications · 2026Article
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5 authors.
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No grant is acknowledged in the PubMed record.
Abstract
The evaluation of long-range Coulomb interactions is a significant cost in molecular dynamics (MD), even when using Particle Mesh Ewald (PME) or Particle-Particle-Particle-Mesh (PPPM) methods, which rely on Ewald splitting and the fast Fourier transform to achieve near-linear scaling. We introduce ESP-Ewald summation with prolate spheroidal wave functions (PSWFs)-which leads to a more efficient Fourier representation and a reduction in the required grid size, global communication, and particle-grid operations, without loss of accuracy. We have integrated the ESP method into two widely-used open-source MD packages, LAMMPS and GROMACS, enabling rapid comparison and adoption. Relative to PME/PPPM baselines at error tolerances 10
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Registered trials
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