Create GromacsMDProtocolSettings

OpenFreeEnergy / openfe-gromacs

Gromacs-based protocols for Open Free Energy

MIT License

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Closed hannahbaumann closed 1 month ago

hannahbaumann commented 4 months ago

We need different settings:

OpenMM settings for creating the system: e.g. forcefield settings, integrator settings, thermo settings
Gromacs MDP settings: these are the settings that will be converted to .mdp files
Gromacs run settings: e.g. number of threads,...

Should this all be separate settings classes?

jameseastwood commented 3 months ago

Reviewed on 13 Aug, @hannahbaumann will make changes.