We next sought to analyze three cases where the quality of the fit showed greater discrepancy from the atomistic simulations for the properties analyzed here; Glcβ(1→6)Glcβ, Manβ(1→6)Manβ and Manβ(1→6)Manα (Figure ). The first two disaccharides were parameterized using a fully automated procedure whereas the third required a semi-automated approach as previously stated.