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Updated README and docs index.
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franknoe authored and marscher committed Feb 18, 2016
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37 changes: 24 additions & 13 deletions README.rst
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Expand Up @@ -17,19 +17,30 @@ EMMA (Emma's Markov Model Algorithms)

What is it?
-----------
EMMA is an open source collection of algorithms implemented mostly in
`NumPy <http://www.numpy.org/>`_ and `SciPy <http://www.scipy.org>`_ to analyze
trajectories generated from any kind of simulation (e.g. molecular
trajectories) via Markov state models (MSM).

It provides APIs for estimation and analyzing MSM and various utilities to
process input data (clustering, coordinate transformations etc). For
documentation of the API, please have a look at the sphinx docs in doc
directory or `online <http://www.emma-project.org/>`__.

For some examples on how to apply the software, please have a look in the
ipython directory, which shows the most common use cases as documentated
IPython notebooks.
PyEMMA (EMMA = Emma's Markov Model Algorithms) is an open source
Python/C package for analysis of extensive molecular dynamics simulations.
In particular, it includes algorithms for estimation, validation and analysis
of:

* Markov state models (MSMs)
* Hidden Markov models (HMMs)
* multi-ensemble Markov models (MEMMs)
* Time-lagged independent component analysis (TICA)
* Clustering and Featurization.

PyEMMA can be used from Jupyther (former IPython, recommended), or by
writing Python scripts. The docs, can be found at
`http://pyemma.org <http://www.pyemma.org/>`__.

Citation
--------
If you use PyEMMA in scientific work, please cite:

M. K. Scherer, B. Trendelkamp-Schroer, F. Paul, G. Pérez-Hernández,
M. Hoffmann, N. Plattner, C. Wehmeyer, J.-H. Prinz and F. Noé:
PyEMMA 2: A Software Package for Estimation, Validation, and Analysis of Markov Models,
J. Chem. Theory Comput. 11, 5525-5542 (2015)


Installation
------------
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15 changes: 8 additions & 7 deletions doc/source/index.rst
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Expand Up @@ -35,23 +35,24 @@ Technical features:
Citation |DOI for Citing PyEMMA|
--------------------------------

PyEMMA is scientific software, if you use it in your scientific work, please
consider citing this paper: ::
If you use PyEMMA in scientific software, please cite the following paper: ::

@article{scherer_pyemma_2015,
author = {Scherer, Martin K. and Trendelkamp-Schroer, Benjamin
and Paul, Fabian and Pérez-Hernández, Guillermo and Hoffmann, Moritz and
Plattner, Nuria and Wehmeyer, Christoph and Prinz, Jan-Hendrik and Noé, Frank},
title = {{PyEMMA} 2: {A} {Software} {Package} for {Estimation},
{Validation}, and {Analysis} of {Markov} {Models}},
journal = {Journal of Chemical Theory and Computation},
volume = {11},
pages = {5525-5542},
year = {2015},
issn = {1549-9618},
shorttitle = {{PyEMMA} 2},
url = {http://dx.doi.org/10.1021/acs.jctc.5b00743},
doi = {10.1021/acs.jctc.5b00743},
urldate = {2015-10-19},
journal = {Journal of Chemical Theory and Computation},
author = {Scherer, Martin K. and Trendelkamp-Schroer, Benjamin
and Paul, Fabian and Pérez-Hernández, Guillermo and Hoffmann, Moritz and
Plattner, Nuria and Wehmeyer, Christoph and Prinz, Jan-Hendrik and Noé, Frank},
month = oct,
year = {2015},
}

.. |DOI for Citing PyEMMA| image:: _static/pyemma_paper_doi.svg
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