An interesting paper in Nature Communications proposing a new way to do Ewald summation that appears better/faster/scales better than PME. They said they had implemented it in GROMACS - I wonder if developers have been in contact with them, and what the developers thought?
https://www.nature.com/articles/s41467-026-73232-8
“Accelerating molecular dynamics simulations using fast Ewald summation with prolates: 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 10−3 to 10−4, ESP gives roughly a 3-fold acceleration of electrostatic interactions, and a 2.5-fold speed-up in the MD simulation when using about 103 compute cores. At high accuracy (10−5), these increase to 10-fold for the far-field electrostatics and 5-fold for MD simulation. Furthermore, we show that the accelerated codes have improved strong scaling with core count, and validate them in realistic long-time biological and material simulations. ESP thus offers a practical, drop-in path to reduce the time-to-solution and energy footprint of MD workflows.”