search

OpenFreeEnergy / feflow

Recipes and protocols for molecular free energy calculations using the openmmtools/perses and Open Free Energy toolkits
MIT License
13 stars 1 forks source link

[NEQCycling] User defined LocalEnergyMinimizer steps #41

Open IAlibay opened 8 months ago

IAlibay commented 8 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