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Charge group assignments for adenosine tri-phosphate (ATP) at pH 5.0. The total molecular charge is −3. The partial charges are shown in gray. (a) Our optimal assignment according to Definition 1, obtained with k = 5, (b) gromos 53A6 assignment, and (c) assignment by the atb. Note that the C–H segments indicated by the rounded boxes are considered as single atom types in the gromos assignment, whereas they comprise two atoms in the other assignments.
