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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Extend protocols results with helpful quantities for analysis #5

Open ijpulidos opened 1 year ago

ijpulidos commented 1 year ago

It is useful to think about appending to the protocol results values or quantities that are expected to be needed for the analysis.

Candidates of such quantities could be:

Others?

ijpulidos commented 1 year ago

@JenkeScheen @jthorton Are there any in particular that could be useful for the work you are doing with asapdiscovery-alchemy?

richardjgowers commented 11 months ago

Just an FYI for how this works from a Gufe perspective. Anything you put in the output dictionary from ProtocolUnit._execute should get communicated back home. So for the perses eq-RFE Protocol we're including plenty of extra dicts: https://github.com/OpenFreeEnergy/openfe/blob/main/openfe/protocols/openmm_rfe/equil_rfe_methods.py#L1030C1-L1036C10