GROMACS 2016.4 Release Notes¶
These release notes document the changes that have taken place in GROMACS since version 2016.3 to fix known issues. It also incorporates all fixes made in version 5.1.4 and several since.
- Fixes where mdrun could behave incorrectly
- Disabled PME tuning with the group scheme
- Fixed value of Ewald shift
- Fixed orientation restraint reference
- Fixed bugs with setup for orientation restraints
- Worked around missing OpenMP implementation in orientation restraints
- Enable group-scheme SIMD kernels on recent AVX extensions
- Fix FEP state with rerun
- Fixed COM pull force with SD
- Fix PBC bugs in the swap code
- Fixed flat-bottomed position restraints with multiple ranks
- Fixed null pointer print in DD
- Improved the “files not present” error message
- Fixed LJ-PME + switch grompp error
- Fixed unused SIMD PME table kernel
- Fixed bugs in most double-precision Simd4 implementations
- Avoid inf in SIMD double sqrt()
- Fix NVML error messages
- Fixed IMD interface malfunctions
- Fixed initial temperature reporting
- Fix exception in SIMD LJ PME solve
- Fixes for
gmxtools - Improved documentation
- Migrated much content from the wiki to the user guide
- Corrected the PDF manual to reflect that all tools are called
gmx <tool> - Clarified
gmx editconfhelp text - Added missing .mdp file documentation for the enforced rotation module
- Fixed parameter description for dihedral_restraints
- Replaced instance of “group” by “coord” in pull .mdp documentation
- Portability enhancements