Automatic workflow

Though alchemlyb is a library offering great flexibility in deriving free energy estimate, it also provides workflows that provides automatic analysis of the results and step-by-step version that allows more flexibility.

For developers, the skeleton of the workflow should follow the example in alchemlyb.workflows.base.WorkflowBase.

For users, alchemlyb offers a workflow alchemlyb.workflows.ABFE similar to Alchemical Analysis for doing automatic absolute binding free energy (ABFE) analysis.


Basic building blocks for free energy workflows.

ABFE(T[, units, software, dir, prefix, ...])

Workflow for absolute and relative binding free energy calculations.