Metadynamics as a Tool for Exploring Free Energy Landscapes of Chemical Reactions
journal contributionposted on 21.02.2006 by Bernd Ensing, Marco De Vivo, Zhiwei Liu, Preston Moore, Michael L. Klein
Any type of content formally published in an academic journal, usually following a peer-review process.
The metadynamics or hills method is a relatively new molecular dynamics technique aimed to enhance the sampling of separated regions in phase space and map out the underlying free energy landscape as a function of a small number of order parameters or collective variables. The high efficiency allows for the application of metadynamics in combination with first principles dynamics methods, in particular with Car−Parrinello molecular dynamics, to study processes in which changes in the electronic structure play a dominant role, such as chemical reactions. The option to choose several independent collective variables is important to tackle complex and concerted transformations that lack an obvious a priori choice for a single reaction coordinate. In this Account, we discuss the role of metadynamics in the search of transition states, local minima, reaction paths, free energy profiles, and reaction coordinates among a growing list of alternative methods.