Wehmeyer, C. and Scherer, M. K. and Hempel, T. and Husic, B.E. and Olsson, S. and Noé, F. (2018) Introduction to Markov state modeling with the PyEMMA software — v1.0. LiveCoMS, 1 (1). pp. 1-12. ISSN E-ISSN: 2575-6524
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Official URL: http://dx.doi.org/10.33011/livecoms.1.1.5965
Abstract
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.
| Item Type: | Article |
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| Subjects: | Mathematical and Computer Sciences > Mathematics > Applied Mathematics |
| Divisions: | Department of Mathematics and Computer Science > Institute of Mathematics > Comp. Molecular Biology |
| ID Code: | 2294 |
| Deposited By: | Silvia Hoemke |
| Deposited On: | 07 Feb 2019 12:29 |
| Last Modified: | 26 Jun 2019 12:30 |
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