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While optimizing the geometries of few test complexes, the results were the closest to the DFT optimized ones when using charges obtained by Qeq. The charge fractions of the modifier and substrate were corresponding to those obtained by Mulliken charges. Another methods were tried as well. For instance, for the substrates and the protonated modifier point charge models were derived from the charges obtained by fitting their electrostatic potential (ESP). ESP fit was obtained by Gaussian98 program with the B3LYP functional and TZVP basis set by Godbout (N. Godbout, D.R. Salahub, J. Andzelm, E. Wimmer, Can. J. Chem. 70 (1992) 560.) from the minimum energy geometries on the potential energy surface. Although the charges were very close to those obtained by Qeq, the optimized geometries by force field using a point-charge model derived based on the ESP fit did not always correspond to DFT optimized structures.
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