First GROMACS 2022 beta release!

Hi GROMACS users,

The first beta release of GROMACS 2022 is available!

We are making this available to you to get an early taste of how GROMACS
2022 will look and work, and most importantly to get feedback from you
about how well things work. While we try our hardest to keep the quality of
GROMACS as high as possible, we’re human, we overlook things while doing
other things, and we need your many pairs of eyes to help build a tool that
we can all use to do good science! We really need you to test your kinds of
simulation on your hardware, both for correctness and performance. This is
particularly important if you are using “interesting” hardware or
compilers, because we can’t test all of them!

Please do not use this version for doing science you plan to publish - it
needs more testing before it’s reliable enough for that. Similarly, please
don’t use this version as a base for a project that bundles or forks

What new things can you expect? (See the release notes for more details.)

  • 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 arbibrary mathematical transformations of one of more other pull coordinates
  • New fully integrated interface for performing periodic multi-scale Quantum Mechanics / Molecular Mechanics (QM/MM) simulations with CP2K quantum chemistry package.

Check the installation guide, user guide, and reference manual for the details. Several things are still in the pipeline, including

  • hipSYCL support for running on AMD GPUs
  • improved oneAPI support for running on Intel GPUs
  • improvements on Nvidia GPUs
  • improved NB-LIB functionality

There’s lots of other new things, and a few old things removed - please see
the release notes for the complete list. All the content of GROMACS 2021.3
is present, apart from features that have been removed.

If all goes to plan, we hope to ship the final 2022 release in the middle
of January next year, but that relies on people joining in and helping us test! We hope
you will consider making that contribution, so that we can continue to
deliver high-quality free simulation software that will be useful to you.

You can find the code, manual, release notes, installation instructions and
test suite at the links below.

(includes install guide, user guide, reference manual)
Release Notes:
Test Suite:

Happy testing!

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