GROMACS 5.1.5 Release NotesΒΆ
These release notes document the changes that have taken place in GROMACS since version 5.1.4 to fix known issues.
- Disablee PME tuning with the group scheme
- Fixed value of Ewald shift
- Fixed flat-bottomed position restraints with multiple ranks
- Fixed handling of virials from previous steps
- Clarified use of tau-p and pcoupltype
- Corrected kernel launch bounds for CUDA sm_60
- Increased the default reset step to 1500 in gmx tune_pme
- Fixed incorrect charge in HISE.
- Fixed crash in gmx order
- Fixed gmx rmsf -q -oq.
- Made editconf B-factor attachment more useful in practice