Molecular Mechanics Force Fields

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MOF-FF is a first principles parametrized force field for metal-organic frameworks. The parameters are adjusted to reproduce structure and PES curvature information of non-periodic model systems, computed on dispersion corrected hybrid-DFT level. (read more)


The “Atom-condensed Kohn-Sham DFT approximation to second order” (ACKS2) model developed by Verstraelen tackles the problem of overpolarization and conductor-ike behavior of the EEM method by expanding the energy expression to include kinetic energy terms instead of just focusing on the electrostatic contributions. (read more)