GROMACS version: 2023.2 patched with plumed 2.9
I am currently working on free energy calculation of mutated proteins in water, using GROMACS + PLUMED.
The whole system is running on python code, using a program called DVC (data version control) as a staging and data/artifact management tool.
/https://dvc.org/
However DVC is developed for machine learning projects, so adaptation is not easy.
Does anyone here have any experience with data management software working with GROMACS?