Recent advances in symmetry adapted perturbation theory (SAPT) provide us a useful tool to decompose quantum mechanical interaction energy into various physically meaningful terms, such as electrostatic, polarization, dispersion and their counter-part exchange energy terms. The density functional theory version of SAPT (DFT-SAPT) makes such calculation feasible for biologically interested molecular systems while give interaction energy comparable at high level ab initio calculations. In this work, we study the interaction of a number of non-covalently bonded molecule prototypes by using DFT-SAPT and a number of force field approaches, including both fixed charge and polarizable models. The quality of different models is assessed against the DFT-SAPT energy in terms of electrostatic, polarization and dispersion energy. Their success and failures are discussed. The effect of charge penetration and the possible solution for next generation of polarizable force field will be discussed.

Study of the non-covalent interaction energy functions in force field models against the decomposed quantum mechanical result

246th National Meeting (2013)

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