GROMACS 2019.6 release notes

This version was released on February 28th, 2020. These release notes document the changes that have taken place in GROMACS since the previous 2019.5 version, to fix known issues. It also incorporates all fixes made in version 2018.8 and earlier, which you can find described in the Release notes.

Fixes where mdrun could behave incorrectly

Actually fix PME forces with FE without perturbed q/LJ

PME would incorrectly ignore the mesh forces on perturbed atoms when no charges or LJ atom types were actually perturbed. Note that this is a rather uncommon scenario.

Issue 2640 Issue 3359

Avoid overzealous program abort with orientation restraints

It could happen that mdrun would abort on checking orientation restraints in multiple molecules even though no restraints where applied to them.

Issue 3375

Calculate Coulomb and LJ reciprocal terms in rerun

Reruns would not calculate Coulomb and LJ reciprocal terms, leading to wrong potential energies. This bug only showed up if GROMACS was compiled without GPU support.

Issue 3400

Fixes for gmx tools

Added check for inconsistent input of distance restraint labels in gmx disre.

Fixes that affect portability

Fix compiler errors with Intel compiler

Fix compiler error with Intel compiler 2019 update 5 and 2020 initial release. Compilation was failing with mcpcom: core dumped for the file pullutil.cpp.


Avoid cryptic GPU detection errors when devices are unavailable or out of memory

Issue 3178 Issue 3399