Hi GROMACS users,
Thanks to all of you who tested the GROMACS 2024 beta release! Thanks to you, we improved a couple of things on the beta release and are proud to announce the first release candidate of GROMACS 2024!
We are making this available to you to get an early taste of GROMACS 2024, 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 and we need your many pairs of eyes to help to 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 GROMACS.
What new things can you expect? (See the release notes for more details.)
- The Colvars library can now be used natively from GROMACS. This simplifies the use of advanced enhanced sampling simulations.
- Reduced artifacts from Lennard-Jones pair interactions on the pressure by a configurable increase of the Verlet buffer. Can lead to a slight performance loss, especially for coarse-grained systems.
- Corrected several aspects of the deform option. Now simulations with box deformation behave correctly under high shear or when a solid or membrane fractures. This also means that the deform option is now suitable for computing viscosities.
- New option for hydrogen mass repartitioning in grompp enables easy access to performance improvements.
- Improvements to AWH, such as better control of the histogram growth factor as well as enabling automatic scaling of the target distribution based on the AWH friction metric.
- Configurable HeFFTe multi-GPU FFT options lets users fine-tune the settings for specific use-cases.
Check the installation guide, user guide, and reference manual for the details.
If all goes to plan, we hope to ship the final 2024 release at the end of January, but that relies on people joining in and helping us to 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)