Distributions of the bonds, angles and dihedrals calculated to apply the scoring function are obtained using bandwidths of 0.2 nm, 5 degrees and 5 degrees (Swarm-CG default settings). At the beginning of each optimization cycle, the swarm of particles is initialized in a supervised fashion to maximize FST-PSO 5 performances. Variations around parameters included in the reference particle (i.e. the current best set of BP) are reduced as the optimization progresses through cycles. Additionally, the matching error (EMD distance) between CG and AA-mapped geoms distributions is taken into account in the calculation of the range allowed for random initialization of each parameter of each particle of the swarm at the beginning of cycles 2 and 3 (Table ).