Alpha release (hard OE dependence)

•  Conda installable bespokefit package
•  Have QCA → FB data flow use SDF
•  Add option to use Parsley values for torsion as an initial guess, but mention that “we don’t recommend it”
•  Make alpha user instructions/tutorial
•  Dependency installation
•  For ANI backend, make sure to pip install ANI
•  For QM on linux, install psi4
•  For QM on mac, have special instructions for installing psi4 into a separate environment, and then spinning up workers using that separate environment
•  QCA setup
•  When to use snowflake vs. standalone/persistent QCF server
•  Instructions
•  Start with either Merck comp chem protein-ligand complex or one of D Hahn’s systems
•  Take ligand file, show bespokefit configuration in YAML, call bespokefit from CLI
•  Explain why we have to select a “base” FF, which will affect the final values of the torsions
•  Indicate that it’s possible to call from python, but don’t provide an example. Just point users to API docs.
•  Talk about output shown during execution
•  Walk through results file (OFFXML)
•  Show a diff of the Parsley (base FF) torsion values vs final (bespokefit) torsion values – Maybe use label_molecules and grab results for specific torsions?
•  Explain that this new file will be APPENDED to Parsley, so that the torsions simply override certain values from the base FF
•  Show how to start a solvated protein-ligand simulation from it (using OpenMMForceFields)

Joshua Horton Jeffrey Wagner