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Comparison of kriging prediction of a central Calpha atom's charge for six tripeptides. Tripeptides AAA, VAV, GAG are part of “group A” (Table 1). Tripeptides YAY, KAK, WAW are part of group D. The kriging model was trained for the tripeptide AAA (trialanine) using geometries that are not present in the test set. Mean prediction errors for the Calpha charges of each tripeptide are given in au. [Color figure can be viewed at wileyonlinelibrary.com]
