GROMACS 2022 official release
The official release of GROMACS 2022 is now available.
- 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.
If you are a Spotify user the Cool quotes music playlist may be of interest!
If you are running on Mac OS X, the best option is gcc. The Apple clang compiler provided by MacPorts will work, but does not support OpenMP, so will probably not provide best performance.