GROMACS 2018.4 release notes¶
This version was released on TODO, 2018. These release notes document the changes that have taken place in GROMACS since version 2018.3, to fix known issues. It also incorporates all fixes made in version TODO and earlier, which you can find described in the Release notes.
Fixes where mdrun could behave incorrectly¶
Correct PME forces with free energy without perturbed charges/LJ¶
With free-energies calculations with lambda not set to zero and no actual perturbed charges or atom types for Lennard-Jones, the Coulomb or LJ PME mesh forces would be scaled with lambda. Note that this bug did not affect the, usual, setup where charges or atom types are actually perturbed.
| issue: | 2640 |
|---|
Add constraint contribution to foreign Hamiltonian differences¶
The contribution of perturbed constraints was missing from the foreign Hamiltonian values. This is important for free energy calculations, such as BAR.
| issue: | 2703 |
|---|
Add mass contribution to foreign Hamiltonian differences¶
For free energy calculations with perturbed masses, the kinetic energy contribution was missing from the foreign Hamiltonian values.
| issue: | 2703 |
|---|
Fixes for gmx tools¶
Fix mindist output file checks¶
mindist would not check if the output file needed to print residue names and residue contacts over time was actually defined, leading to errors with empty file name strings.
Fixes to improve portability¶
Miscellaneous¶
Fixed an issue where the log file could sometimes report an incorrect initial dynamic load balancing state