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The force field parameters are derived by fitting to quantum mechanical data which include total energies, first and second derivatives of the total energies, and electrostatic potentials. The valence parameters and the <jats:italic>ab initio<\/jats:italic> electrostatic potential (ESP) derived charges are then scaled to correct the systematic errors originating from the truncation of the basis functions and the neglect of electron correlation in the HF\/6\u201031G* calculations. Based on the force field, molecular mechanics calculations are performed for homologues of poly(<jats:italic>p<\/jats:italic>\u2010hydroxybenzoic acid) (PHBA) and poly(ethylene terephthalate) (PET). 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