title: Reactive force fields made simple.
abstract: Generating a reactive force field for a given chemical reaction is turned from a many-months project for experts into a task of a few hours for a non-specialist, by joining the newly developed quantum-mechanically derived force field (QMDFF) and Warshel's time-tested empirical valence bond (EVB) idea. Three first example applications demonstrate that this works not just for simple atom exchange but also for more complicated reactions.
authors.affiliation: Institute for Physical Chemistry, Christian-Albrechts-University, Max-Eyth-Str. 2, D-24118 Kiel, Germany. hartke@pctc.uni-kiel.de.
authors.forename: Bernd
authors.initials: B
authors.lastname: Hartke
authors.forename: Stefan
authors.initials: S
authors.lastname: Grimme