Intermolecular Interactions

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Most of the molecules cannot be modelled using spherical interactions. Different strategies have been used to represent the anisotropy of intermolecular interactions:

Site-site intermolecular potentials[edit]

Within this approach a given molecule is represented by several interaction sites (which can correspond to atoms, chemical groups, etc.). These sites can be Lennard-Jones centers, point charges, point dipoles, etc.