The majority of this meeting focused on how to store and present the “best practices” for property calculation. A few actionable conclusions came from this meeting:
- We might call them “selected practices” instead of “best practices”; 8 For the foreseeable future, these documents will live in the openforcefield/propertyestimator repo, alongside the actual code. Each property will have a page with both links to the technical (API) details and theoretical discussion;
- The Shirts lab will work on example code for reweighting host-guest calculations;
- S. Boothroyd will visit the Gilson lab in late May/early June to work on a prototype of the host-guest property calculator.