Application of Kihara parameters in conventional molecular force fields

摘要

While the Lennard-Jones function has been widely adopted in molecular mechanics for describing neutral non-bonded interatomic interactions, the Kihara potential possesses the flexibility of describing intermolecular energy. Due to the pervasiveness of the former and the flexibility of the latter, a set of conversion formulas is described herein for enabling molecular mechanics software to describe intermolecular energy via slight alteration to the Lennard-Jones function. In this paper it is shown that the combined imposition of equal force constant and equal equilibrium-to-dissociation energy integral enables a pair of Lennard-Jones indices to be obtained. Plotted results exhibit impeccable agreement. Such relations allow quick adoption of Kihara parameters of molecules to be applied in conventional molecular mechanics software by imal re-coding of the latter—thereby saving time and cost.