Bugs fixed¶
Collective variables module (Colvars) update¶
The (Colvars) library for enhanced sampling simulations included in GROMACS has been updated to version 2025-10-13.
This update brings many fixes, including some errors in gradient calculations, mostly affecting rarely used cases (see this page for details). A complete list of changes can be found here.
Tpr-file versioning fixed¶
Older installed GROMACS versions are intended to be able to do at least basic reading of .tpr files written by newer versions of GROMACS, unless made impossible by changes to the .tpr format. This happened in GROMACS 2025, but was not accompanied an appropriate increment of the version numbers, resulting in incorrect and misleading error messages. This cannot be fixed retroactively for installed GROMACS versions and extant .tpr files, but at least the problem conditions will no longer continue to arise for newly created .tpr files.
Fixed missing non-bonded interactions with direct halo communication¶
When using the experimental direct halo communication feature combined with 8-wide SIMD non-bonded kernels and OpenMP threading, non-bonded interactions could be missing.