GROMACS 2018.6 release notes

This version was released on February 22, 2019. These release notes document the changes that have taken place in GROMACS since version 2018.5, to fix known issues. It also incorporates all fixes made in previous versions, which you can find described in the Release notes.

Fixes where mdrun could behave incorrectly

Correct free-energy Delta H output with mass lambda’s

When separate lambda parameters were used for perturbed mass free-energy contributions, these contributions were double counted in the Delta H output used for BAR calculations. Note that dH/dlambda was always correct

Issue 2703 Issue 2849

Fix incorrect LJ repulsion force switching on GPUs

When using a CUDA or OpenCL GPU, the coefficient for the second order term for the LJ repulsion in the force switching function, called ‘A’ in the manual, had the wrong sign. This lead to very small errors in the forces and the pressure. Note that the dispersion force switching was correct. Although the effect on individual atoms pairs was negligible, their combined effect on the pressure could lead to deformation of CHARMM membrane systems, where LJ force switching is regularly applied.

Issue 2845

Fixes for gmx tools

Fixes to improve portability

Fix compiler flags for Power8

A compiler flag for Power8 processors lead to errors in the code and was removed.

Issue 2747 Issue 2746 Issue 2734