Upon comparing the aggregate populations obtained with the Q/s and C/d approaches, we found that they align closely for smaller aggregates, such as dimers, but diverge significantly as aggregate size increases. Specifically, Q/s tends to favor cyclic conformers, while C/d predicts a predominance of linear aggregates. This divergence arises due to the different entropic and enthalpic contributions captured by each method: while Q/s benefits from quantum mechanical accuracy to evaluate the interactions, it underrepresents the vast configurational entropy associated with loosely bound aggregates due to the limitations of systematic conformational search. In contrast, C/d captures a more realistic entropic profile by exploring a broader ensemble of conformers through MD, even though it approximates intermolecular interactions using a molecular mechanics force field.