As outlined in the introduction, we encountered problems when trying to apply CREST to a system of asphaltene model compounds. This is not a weakness in CREST, per se -it consistently gives excellent results for single molecules or for complexes of small or rigid molecules -but, in the special case at hand, with complexes of highly flexible molecules (including with possible microhydration) issues with the algorithm at the heart of CREST arise. This problem was not solved by increasing the MTD length to 100 ps, by switching between NCI mode and regular CREST with a manually added constraining potential, nor by decreasing the sampling interval from 100 fs to 25 fs. Using the latest iterative workflow implemented by the CREST developers, invoked via the v4 keyword, did not give significant improvements over standard CREST runs, either, although this was partially due to a bug we discovered, see the discussion around Table in the Results section.