GROMACS 2025.3 release notes

This version was released on TODO, 2025. These release notes document the changes that have taken place in GROMACS since the previous 2025.2 version, to fix known issues. It also incorporates all fixes made in version 2024.5 and earlier, which you can find described in the Release notes.

Fixes where mdrun could behave incorrectly

AWH for free-energy lambda coordinate was not active

When using AWH for a free-energy lambda coordinate (and no other dimension), the lambda state would remain at the initial state and all resulting free energies would be zero. Affected versions: 2024.4, 2024.5, 2025.0, 2025.1 and 2025.2.

Issue 5371

Fixes for gmx tools

Fixes that affect portability

Miscellaneous

mdrun reported double the number of domain decompositions when using GPUs

When using GPUs, the cycle count table at the end of the log file reported a number of calls for Domain decomp. that was too high by a factor of one plus the number of dimensions that were decomposed. The times and cycle counts were correct.

Issue 5369