title: Path finding on high-dimensional free energy landscapes.
abstract: We present a method for determining the average transition path and the free energy along this path in the space of selected collective variables. The formalism is based upon a history-dependent bias along a flexible path variable within the metadynamics framework but with a trivial scaling of the cost with the number of collective variables. Controlling the sampling of the orthogonal modes recovers the average path and the minimum free energy path as the limiting cases. The method is applied to resolve the path and the free energy of a conformational transition in alanine dipeptide.
authors.affiliation: Van 't Hoff Institute for Molecular Sciences, Universiteit van Amsterdam, Science Park 904, 1098 XH Amsterdam, The Netherlands.
authors.forename: Grisell
authors.initials: G
authors.lastname: Díaz Leines
authors.forename: Bernd
authors.initials: B
authors.lastname: Ensing