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The SAMPL6 host-guest SAMPLing challenge focuses on evaluating computational methods on how efficiently their calculations approach well-converged reference results generated by the organizers. Reference calculations will be performed by Andrea Rizzi (Chodera lab) who will also provide input files for a variety of simulation packages. The likely launch timescale for this is mid-September.
We welcome suggestions for metrics, requests for how many (and which) host-guest systems to include in the challenge (one possibility is to use one each from CB7 and OA; another is to include all systems), etc. Please use the issue tracker on the SAMPL6 GitHub for discussion, especially here.
Potential metrics include: