Introduction to Markov state modeling with the PyEMMA software — v1.0
Christoph Wehmeyer, Martin K. Scherer, Tim Hempel, Brooke E. Husic, Simon Olsson, Frank Noé · 2018
This tutorial provides an introduction to the construction of Markov models of molec- ular kinetics from molecular dynamics trajectory data with the PyEMMA software. Using tutorial notebooks, we will guide the user through the basic functionality as well as the more common advanced mechanisms. Short exercises to self check the learning progress and a notebook on troubleshooting complete this basic introduction.