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

S Bureekaew and S Amirjalayer and M Tafipolsky and C Spickermann and TK Roy and R Schmid, PHYSICA STATUS SOLIDI B-BASIC SOLID STATE PHYSICS, 250, 1128-1141 (2013).

DOI: 10.1002/pssb.201248460

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.

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