For this dataset, the AMOEBA/DDM/BAR method predicted 10/16 binding affinities within 2 kcal/mol, the majority of these being within 1 kcal/mol (as discussed in the SAMPL7 virtual workshop ; full data available in our GitHub repository). The outliers for this method were clip-g6, clip-g7, clip-g8, clip-g9, clip-g11, and clip-g17, of which binding affinities were predicted to be too unfavorable. The FSDAM/GAFF2/OPC3 method predicted 10/16 within 2 kcal/mol and host-guest system outliers were clip-g3, clip-g8, clip-g10, clip-g11, clip-g16, and clip-g18. The other ranked submission, MD/DOCKING/GAFF/xtb-GNF, predicted 5/16 binding affinities within 2 kcal/mol, with 4 of those 5 being within 1 kcal/mol. Interestingly, all of the predictions within 2 kcal/mol used starting poses generated not by docking, but by using SA-MD. The SA-MD approach makes the assumption that the host is not in its proper conformation and the host and guest are allowed to associate on their own . It would be interesting to see the predictive accuracy of this approach on the remaining TrimerTrip host-guest systems, and which systems if any prove to be troublesome.