Reactive force fields made simple

Phys Chem Chem Phys. 2015 Jul 14;17(26):16715-8. doi: 10.1039/c5cp02580j.

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.