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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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We need `integrator_settings` for creating the OpenMM system, but they may confuse the user as they are not used in the simulations #20

Open hannahbaumann opened 1 month ago

hannahbaumann commented 1 month ago

The integrator_settings are needed for the system_generator currently, however, they may be confusing as they are not relevant for the actual simulations in Gromacs.

IAlibay commented 1 month ago

Can a placeholder integrator setting be created at runtime that is constructed from the simulation settings information?