In this contribution the development, definition and selected applications of a new force field (FF) for metal-organic frameworks MOF-FF is presented. MOF-FF is fully flexible and is parameterized in a systematic and consistent fashion from first principles reference data. It can be used for a variety of different MOF-families and in particular – due to the reparametrization of a variety of organic linkers – also to explore isoreticular series of systems. The history of the development, leading to the final definition of MOF-FF is reviewed along with the application of the previous incarnations of the FF. In addition, the parametrization approach is explained in a tutorial fashion. The currently parametrized set of inorganic building blocks is constantly extended.
Formate models of currently covered inorganic building blocks.