Patching the plumed with gromacs2024.1

User discussions
1

GROMACS version:2024.1
GROMACS modification: No
I want to use plumed to run a steered MD simulation. For that, I want to patch plumed with gromacs. I am using the latest Gromacs 2024.1 version. but on plumed website, older versions of gromacs are mentioned to patch with plumed. Is it possible to patch plumed with Gromacs 2024.1?

2

This is a question for PLUMED forum, as you are patching GROMACS with PLUMED. That being said, I think you can manually change a file in the PLUMED directory, where it checks for the versions and/or force the patching. I guess in that case no one can guarantee that the patch will work properly.

Also, what steered do you want to run? Do you need PLUMED or maybe you can use the pull module of GROMACS?

3

I want to run a biased simulation of water using a global sixth order Steinhardt order parameter Q6 as a biasing parameter

4

Ok, I am pretty sure something like that is not available in native GROMACS. You can still check the colvar package though, maybe you can get what you want from it or from a combination of CVs in it.

This doesn’t change what is happening with PLUMED, though. If the consortium still hasn’t released a patch for some 2024.X version, then you (i) don’t use PLUMED, (ii) use PLUMED with an older GROMACS version, or (iii) patch 2024 but at your own risk.