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OpenFreeEnergy / openfe-gromacs

Gromacs-based protocols for Open Free Energy
https://openfe-gromacs.readthedocs.io/en/latest/
MIT License
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`mdout.mdp` is being written outside of `shared` and `scratch` directories. #53

Closed IAlibay closed 1 month ago

IAlibay commented 1 month ago

Running the notebook, I get an errand mdout.mdp file (probably from grompp?).

hannahbaumann commented 1 month ago

It looks like grompp always outputs this and it looks useful as it also contains settings that were not directly specified by the user but populated with the Gromacs defaults. Therefore, I decided to add it as an output to the respective output_settings in PR #47