The method using GROMOS 53A6 GLYC force field ( DD/GROMOS-53A6_glyc/SPC/MD), optimized for hexopyranose-based carbohydrate molecules , had some success while using a single binding mode. For bCD-PMT and HbCD-PMT, the model predicted their BFEs within 0.5 kcal/mol; with predicted values of -4.9 and -5.0 kcal/mol (experimental values were -4.47 and -5.35 kcal/mol) respectively. The accuracy achieved with GROMOS 53A6 GLYC with a single binding mode, points towards a dominant binding mode for the PMT guest which is consistent with the experimental observation that PMT binds the secondary face. The participants for this method ( DD/GROMOS-53A6_glyc/SPC/MD) noted that other binding modes may be necessary from some systems, and may be considered in future work. Most of the other systems in the bCD dataset were predicted to be non-binders (0 kcal/mol) with this method. It would be interesting to see if considering other binding modes in these systems with 53A6 GLYC can provide further evidence of certain binding modes as dominant or have greater weight on the BFE.