Discrepancy in GROMACS 2024 mdp options for mass repartitioning
Hello GROMACS development team,
In GROMACS 2024, a new mdp option to allow for easy hydrogen mass repartitioning was added.
- In the documentation (https://manual.gromacs.org/documentation/current/user-guide/mdp-options.html#mdp-mass-repartitioning-factor) this new mdp option is referred to as 'mass-repartitioning-factor'
- In the release notes (https://manual.gromacs.org/documentation/current/release-notes/2024/major/performance.html#flexible-hydrogen-mass-repartitioning-using-grompp), this new mdp option is referred to as 'mass-repartition-factor'
When using the grommp command, including the mdp option 'mass-repartitioning-factor' yields the following warning:
```
WARNING 1 [file ../enmin.00.mdp, line 68]:
Unknown left-hand 'mass-repartitioning-factor' in parameter file
```
When using the mdp option 'mass-repartition-factor' instead, no such warning occurs.
It seems that the mdp option 'mass-repartitioning-factor' is labeled incorrectly in the documentation.
Thank you for your support,
Michael Robo
Computational Chemistry Staff Scientist
Indiana Biosciences Research Institute
issue