GROMACS 2022 was released on February 22st, 2022. Patch releases may have been made since then, please use the updated versions! Here are some highlights of what you can expect, along with more detail in the links below!
As always, we’ve got several useful performance improvements, with or without GPUs, all enabled and automated by default. In addition, several new features are available for running simulations. We are extremely interested in your feedback on how well the new release works on your simulations and hardware. The new features are:
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
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.