Dynamics and geometry from high dimensional data

Finding Reaction Coordinates in Molecular Dynamics

Christof Schutte

Freie Universitat Berlin


The talk will address the question of whether, for a given molecular system, there is a low-dimensional reaction coordinate manifold on which the slow dynamics is essentially happening and how to find the effective dynamics on this manifold. In particular, it will address how to reliably uncover the manifold and the effective dynamics from simulation data and why this question is deeply related to the geometry present in the simulation data.