In total, from the 40 mannose/mannose and glucose/glucose disaccharides simulated here, 12 required some manual intervention in the parameterization procedure, as the mapping could not be assigned fully in an automated manner. The protocol failed in the mapping procedure for 1-3, as well as some 1-6 linkages glycosidic linkages (annotated with a value of Success = 0 in Figure ). The failure occurred in the generation of the AA to CG mapping files, directly after the allatom trajectory analysis. Consequently, in these cases, the mapping files were generated manually.