MOF‐FF – A flexible first‐principles derived force field for metal‐organic frameworks

Abstract

Abstract 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. magnified image Formate models of currently covered inorganic building blocks.