GROMACS 2020.7 release notes

This version was released on February 3rd, 2022. These release notes document the changes that have taken place in GROMACS since the previous 2020.6 version, to fix known issues.

Fixes where mdrun could behave incorrectly

Fixed bug with GPU LINCS occasionally shifting atoms in wrong direction

Due to missing blocking synchronizations in the CUDA version of LINCS, the shared memory was occasionally overwritten with the new data. This may slightly affect the final coordinates of the shifted atoms.

Issue 4199

Fix calculation of restraint potential for large restraint deviations

The calculation in the code did not follow the description of the potential in the manual but the potential continued to grow quadratically instead of linearly as it should.

Issue 4346

Fixes for gmx tools

Fixes that affect portability