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pyemma

  • Description

    a Python library for the estimation, validation and analysis Markov models of molecular kinetics and other kinetic and thermodynamic models from molecular dynamics (MD) data.

  • Usage

    To list all executables provided by pyemma, run: $ sbgrid-list pyemma Copy to clipboard

  • Usage Notes

    SBGrid pyemma provides the executables python.pyemma and jupyter.pyemma.

  • Installation

    Use the following command to install this title with the CLI client: $ sbgrid-cli install pyemma Copy to clipboard Available operating systems: Linux 64, OS X INTEL

  • Primary Citation*

    M. K. Scherer, B. Trendelkamp-Schroer, F. Paul, G. Pérez-Hernández, M. Hoffmann, N. Plattner, C. Wehmeyer, J. H. Prinz, and F. Noé. 2015. PyEMMA 2: A Software Package for Estimation, Validation, and Analysis of Markov Models. Journal of chemical theory and computation. 11(11): 5525-42.


    • *Full citation information available through

  • Keywords

    Computational Chemistry

  • Default Versions

    Linux 64:  2.5.12 (1.5 GB)
    OS X INTEL:  2.5.12 (1.3 GB)

  • Developers

    Frank Noe

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