- Update to 2022.3
* Bugfix release, see
https://manual.gromacs.org/current/release-notes/2022/2022.3.html
- Update to 2022.2
* Bugfix release, see
https://manual.gromacs.org/current/release-notes/2022/2022.2.html
- Update to 2022.1
* Highlights:
- Free-energy kernels are accelerated using SIMD, which make
free-energy calculations up to three times as fast when using GPUs
- A new formulation of the soft-cored non-bonded interactions for
free-energy calculations allows for a finer control of the alchemical
transformation pathways
- New transformation pull coordinate allows arbitrary mathematical
transformations of one of more other pull coordinates
- New interface for multi-scale Quantum Mechanics / Molecular
Mechanics (QM/MM) simulations with the CP2K quantum chemistry package,
supporting periodic boundary conditions.
- grompp performance improvements
- Cool quotes music playlist
- Additional features were ported to modular simulator
- Added AMD GPU support with SYCL via hipSYCL
- More GPU offload features supported with SYCL (PME, GPU update).
- Improved parallelization with GPU-accelerated runs using CUDA and
extended GPU direct communication to support multi-node simulation
using CUDA-aware MPI.

* See https://manual.gromacs.org/current/release-notes/2022/2022.1.html
- split off libmuparser2 into separate package