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a–b Explanation of different truncation schemes. In the group-based truncation, a, two molecular – charge groups—interact only if the distance between their centers is Rc or less. By this criterion, molecule A interacts with molecule C but not with molecule B. In the atom-based truncation, b, interactions are computed using the interatomic distances. For instance, the oxygen of molecule A interacts with hydrogens of molecule C but not its oxygen
