GROMACS 2026.5 release notes¶
This version was released on TODO, 2026. These release notes document the changes that have taken place in GROMACS since the previous 2026.4 version, to fix known issues.
Fixes where mdrun could behave incorrectly¶
Fixed incorrect LJ-PME forces and energies for perturbed particles¶
In the free-energy non-bonded kernel, the indexing of the coefficient buffer for LJ-PME grid corrections was incorrect. This meant that forces and energies were incorrect. In addition, the coefficient buffer for LJ-PME grid corrections was not allocated sufficiently large, which meant that LJ forces and energies could be random, depending on whether the memory accessed was used for other data. And finally, the PME grids were mixed up for computing the B-state forces and energies. These issues have been present in versions 2025.0 to 2026.4.