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contributions, receiving the partial charges as additional inputs, which contain implicit information about the total charge. The charge equilibration scheme used in CENT and 4G-BPNNs involves the solution of a system of linear equations, which formally scales cubically with the number of atoms, al...
In practice, this is exactly the same procedure as the one used for computing the FLUID term but two solvents are declared in the input files. Since it is not known a priori which reference solvent is the most appropriate for given solvent all possible combinations were considered here. Hence...