Repository: Freie Universität Berlin, Math Department

On metastability and Markov state models for non-stationary molecular dynamics

Koltai, P. and Ciccotti, G. and Schütte, Ch. (2016) On metastability and Markov state models for non-stationary molecular dynamics. Journal of Chemical Physics, 145 (17). p. 174103.

Full text not available from this repository.

Official URL:


Unlike for systems in equilibrium, a straightforward definition of a metastable set in the nonstationary, non-equilibrium case may only be given case-by-case—and therefore it is not directly useful any more, in particular in cases where the slowest relaxation time scales are comparable to the time scales at which the external field driving the system varies.We generalize the concept of metastability by relying on the theory of coherent sets. A pair of sets A and B is called coherent with respect to the time interval [t1, t2] if (a) most of the trajectories starting in A at t1 end up in B at t2 and (b) most of the trajectories arriving in B at t2 actually started from A at t1. Based on this definition, we can show how to compute coherent sets and then derive finite-time non-stationary Markov state models. We illustrate this concept and its main differences to equilibrium Markov state modeling on simple, one-dimensional examples.

Item Type:Article
Subjects:Mathematical and Computer Sciences > Mathematics > Applied Mathematics
Divisions:Department of Mathematics and Computer Science > Institute of Mathematics > BioComputing Group
ID Code:2159
Deposited By: Silvia Hoemke
Deposited On:12 Dec 2017 17:24
Last Modified:13 Dec 2017 08:41

Repository Staff Only: item control page