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choderalab / feflow

Recipes and protocols for molecular free energy calculations using the openmmtools/perses and Open Free Energy toolkits
MIT License
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[NEQCycling] User defined LocalEnergyMinimizer steps #41

Open IAlibay opened 3 months ago

IAlibay commented 3 months ago

Follow-up from today's alchemiscale call, it might be good to have user settings for SetupUnit minimizer. We can probably set things to a few hundred steps and save a ton of time.

cc @ijpulidos and @dotsdl