Highlights#

GROMACS 2024.0 was released on January 30th, 2024. 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:

  • 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.