I am experiencing an issue with Replica Exchange with Solute Tempering (REST2) simulations in GROMACS 2024.2 patched with Plumed v2.9.1. The simulations were running successfully with previous versions (2023), but after upgrading to 2024.2, the exchange rate between replicas has dropped to 0% from 20%-30%.
I would appreciate any insights or suggestions on what might be causing this issue. Has anyone else encountered similar problems with REST in GROMACS 2024.2? Are there any new settings or parameters I should be aware of? Any help would be greatly appreciated!
Are you running REST2 sims with PLUMED? In that case, I think this might be a topic worth discussing in the PLUMED forum rather than GROMACS one. Also I am pretty sure that GROMACS2023 is the newest GROMACS version that is supported by plumed patching. How did you patch the 24.2 version? If you are doing the same exact thing and the only difference is the GROMACS version, this might be also the source of your problem.
Yes, I am running REST2 simulations using PLUMED. I used PLUMED version 2.9.1 and the GitHub version cfbbc3d to patch GROMACS 2024.2. The only difference in my setup compared to my previous successful runs is the GROMACS versions; with no change to input files and topology.
I’ll use GROMACS 2023 for now. Thank you for your help.
I see that the master branch now has the 2024.2 patch, sorry I didn’t know. However, both plumed 2.9.1 and 2.10a are not containing the 2024.2 patch, only the master has it. Maybe it is worth repatching with the master branch and see if anything changes? If not, then I guess this might be worth discussing in the plumed forum because if it is a real problem then you will have to open an issue and make the developers aware of the possible bug! :)