Just wanted to start a casual discussion—how often do you upgrade to the latest GROMACS version while you’re in the middle of an active simulation project?
I’ve noticed some users stick to one version for consistency, while others jump to newer releases for bug fixes or performance improvements. I recently started a project in 2023.1, and now I’m wondering whether it’s worth switching to the latest 2024 release midway, or if that might create compatibility issues or inconsistencies in results.
Do you have any personal rules or experiences around this? Would love to hear what the community generally prefers!
GROMACS has major and minor patch release. Major release (labelled by the year) contains new features, while minor relaease (labelled by number after the “.”) contains bug fixed an higher number will ensure a version with less bug inside the same serie.
If one has to start now (March 2025) a simulation project, my suggestion is to use the most recent version 2025.1, in particular if you are interested in one of the newly implemented features, and update the version anytime that a new 2025 minor release is coming out.
If it looks a little too complicate, an alternative use the last 2024 patch release (2024.5).
I hope it helps
\Alessandra