With respect to manual CG parametrization, the average Rg error is also reduced by ~15 points using the optimized set of BP provided by Swarm-CG (see Table ). BP optimization converged within 182 steps (Table ). The selected maximum number of optimization steps is identical as for the optimization of PAMAM G1 owing to the hyper-branched structures of PAMAM molecules, for which topologies can be considered identical once similar bonds and angles have been grouped together. This is also why the manually parametrized models of PAMAM G1 and G2 obtained very similar BP scores (123.7 and 123.8), which are not exactly identical only due to the intrinsic statistical variability associated to the MD sampling. All these results provided for such a diverse set of different molecules, including these branched dendrimers, demonstrate that Swarm-CG has great potential to treat also molecular architectures of considerable complexity in an efficient and reliable way. 5.5 h Using standard desktop machines, see SI and Table for simulations parameters and hardware specifications.