OpenFreeEnergy / feflow

Recipes and protocols for molecular free energy calculations using the openmmtools/perses and Open Free Energy toolkits
MIT License
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Setup Unit should work with different integrators #36

Open ijpulidos opened 8 months ago

ijpulidos commented 8 months ago

Right now the way we have the SetupUnit implemented only really works for the NEQ cycling protocol. The idea is that this unit can be re-used in different protocols, we need to find a way to either set up the integrator programatically in a smart way, or maybe have a different API point (or unit?) where the integrator is configured.