GROMACS 2025.4 release notes¶
This version was released on TODO, 2025. These release notes document the changes that have taken place in GROMACS since the previous 2025.3 version, to fix known issues. It also incorporates all fixes made in version 2024.6 and earlier, which you can find described in the Release notes.
Fixes where mdrun could behave incorrectly¶
Direct halo communication could cause mdrun to exit with an MPI error¶
The direct halo communication in mdrun, which needs to be enabled by setting an environment variable, could case mdrun to stop with an MPI error. This is very unlikely to have lead to incorrect results.
Fixes for gmx tools¶
Fix DSSP tool¶
Fixed legend formatting in gmx dssp tool. Data for plotting a graph from .xvg format
is now compatible with XMGrace.
Fixes that affect portability¶
Fixes to the Colvars library¶
This release fixes several bugs in the Colvars library, affecting the correctness of applied forces for certain variables.
The following is a list of bugfix pull requests in the`Colvars repository <https://github.com/Colvars/colvars>`_:
Tests and fixes to multiple gradients (Colvars PR 838)
Fixing the orientation sign (Colvars PR)
Fix the gradients of the eigenvector CVC (Colvars PR 828)
Fix a potential issue of “fit gradients” for non-scalar components with only centering but not rotating (Colvars PR 824)
Fix the calculation of bias factor with off-grid hills (Colvars PR 808)
Fix indentation of ‘Init CVC’ message in standard output (Colvars PR 755)