@@ -22,13 +22,13 @@ most of these formats, too, together with atom selections for use in
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Gromacs _, CHARMM _, VMD _ and PyMol _ (see :ref: `Selection exporters `).
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It allows one to read molecular dynamics trajectories and access the
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- atomic coordinates through NumPy _ arrays. This provides a flexible and
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+ atomic coordinates through ` NumPy `_ arrays. This provides a flexible and
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relatively fast framework for complex analysis tasks. Fairly complete
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atom :ref: `selection-commands-label ` are implemented. Trajectories can
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also be manipulated (for instance, fit to a reference structure) and
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written out in a range of formats.
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- .. _ `www .mdanalysis.org` : https://www.mdanalysis.org
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+ .. _ www .mdanalysis.org : https://www.mdanalysis.org
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.. _NumPy : https://numpy.org/
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.. _CHARMM : http://www.charmm.org/
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.. _Amber : http://ambermd.org/
@@ -48,100 +48,34 @@ Getting involved
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Please report **bugs ** or **enhancement requests ** through the `Issue
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Tracker `_. Questions can also be asked on the `GitHub Discussions `_.
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- The MDAnalysis community subscribes to a `Code of Conduct `_ that all community
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- members agree and adhere to --- please read it.
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+ The MDAnalysis community follows a `Code of Conduct `_ that all members are expected to adhere to.
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+ Please take a moment to read it.
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.. _Issue Tracker : https://github.com/MDAnalysis/mdanalysis/issues
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- .. _`GitHub Discussions` :
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- https://github.com/MDAnalysis/mdanalysis/discussions
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- .. _`Code of Conduct` : https://www.mdanalysis.org/pages/conduct/
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+ .. _GitHub Discussions : https://github.com/MDAnalysis/mdanalysis/discussions
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+ .. _Code of Conduct : https://www.mdanalysis.org/pages/conduct/
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+ .. _installation-instructions :
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- User Guide
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- ==========
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+ Installing and using MDAnalysis
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+ ===============================
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- The MDAnalysis `User Guide `_ provides comprehensive information on how to
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- use the library. We would recommend that new users have a look at the
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+ The MDAnalysis `User Guide `_ provides comprehensive information on how to ` install `_
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+ and use the library. We would recommend that new users have a look at the
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`Quick Start Guide `_. The User Guide also has a set of `examples `_ on how to
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use the MDAnalysis library which may be of interest.
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- .. _`User Guide` : https://userguide.mdanalysis.org/stable/index.html
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- .. _`Quick Start Guide` : https://userguide.mdanalysis.org/stable/examples/quickstart.html
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- .. _`examples` : https://userguide.mdanalysis.org/stable/examples/README.html
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-
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-
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- .. _installation-instructions :
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-
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- Installing MDAnalysis
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- =====================
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-
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- The easiest approach to `install the latest release `_ is to use a package that
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- can be installed either with conda _ or pip _.
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-
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- conda
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- -----
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-
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- First installation with conda _:
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-
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- .. code-block :: bash
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-
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- conda config --add channels conda-forge
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- conda install mdanalysis
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-
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- which will automatically install a *full set of dependencies *.
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-
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- To upgrade later:
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-
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- .. code-block :: bash
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-
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- conda update mdanalysis
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-
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- pip
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- ---
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-
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- Installation with `pip `_ and a *minimal set of dependencies *:
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+ .. _User Guide : https://userguide.mdanalysis.org/stable/index.html
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+ .. _Quick Start Guide : https://userguide.mdanalysis.org/stable/examples/quickstart.html
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+ .. _examples : https://userguide.mdanalysis.org/stable/examples/README.html
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+ .. _install : https://userguide.mdanalysis.org/stable/installation.html
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- .. code-block :: bash
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-
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- pip install --upgrade MDAnalysis
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-
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- To install with a *full set of dependencies * (which includes everything needed
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- for :mod: `MDAnalysis.analysis `), add the ``[analysis] `` tag:
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-
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- .. code-block :: bash
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-
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- pip install --upgrade MDAnalysis[analysis]
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-
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-
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- Tests
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- -----
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-
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- If you want to `run the tests `_ or use example files to follow some of the
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- examples in the documentation or the tutorials _, also install the
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- ``MDAnalysisTests `` package:
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-
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- .. code-block :: bash
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-
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- conda install mdanalysistests # with conda
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- pip install --upgrade MDAnalysisTests # with pip
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-
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- .. _install the latest release :
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- https://userguide.mdanalysis.org/stable/installation.html#installation
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- .. _pip :
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- http://www.pip-installer.org/en/latest/index.html
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- .. _conda :
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- http://conda.pydata.org/docs/
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- .. _run the tests : https://github.com/MDAnalysis/mdanalysis/wiki/UnitTests
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- .. _tutorials : https://www.mdanalysis.org/pages/learning_MDAnalysis/
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-
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-
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- Source Code
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+ Source code
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===========
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- **Source code ** is available from
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- https://github.com/MDAnalysis/mdanalysis/ and is packaged under the
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- `Lesser GNU Public Licence, version 3 or any later version `_. Individual components
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+ The MDAnalysis source code is available on https://github.com/MDAnalysis/mdanalysis/ and is
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+ distributed under the `Lesser GNU Public Licence, version 3 or any later version `_. Individual components
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of the source code are provided under LGPL compatible licenses, details can be
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found in the `MDAnalysis license file `_. Obtain the sources with `git `_.
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@@ -151,14 +85,12 @@ found in the `MDAnalysis license file`_. Obtain the sources with `git`_.
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The `User Guide `_ provides more information on how to
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- `install the development version `_ of MDAnalysis .
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+ `install from source `_ .
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- .. _Lesser GNU Public Licence, version 3 or any later version :
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- https://www.gnu.org/licenses/lgpl-3.0.en.html
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- .. _MDAnalysis license file :
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- https://github.com/MDAnalysis/mdanalysis/blob/develop/LICENSE
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+ .. _Lesser GNU Public Licence, version 3 or any later version : https://www.gnu.org/licenses/lgpl-3.0.en.html
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+ .. _MDAnalysis license file : https://github.com/MDAnalysis/mdanalysis/blob/develop/LICENSE
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.. _git : https://git-scm.com/
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- .. _ `install the development version` : https://userguide.mdanalysis.org/stable/installation.html#development-versions
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+ .. _ install from source : https://userguide.mdanalysis.org/stable/installation.html
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Citation
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When using MDAnalysis in published work, please cite
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[Michaud-Agrawal2011 ]_ and [Gowers2016 ]_.
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- MDAnalysis also contains specific algorithms and whole analysis
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- modules whose algorithms have also been published in the scientific
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- literature. Please make sure to also reference any
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- :ref: `references-components ` in published work.
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+ MDAnalysis includes specific algorithms and analysis modules, some of which have been published in the scientific literature.
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+ Please ensure you cite the relevant :ref: `references-components ` when using these features in your research.
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Thank you!
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.. Hide the contents from the front page because they are already in
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.. the side bar in the Alabaster sphinx style; requires Alabaster
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.. config sidebar_includehidden=True (default)
@@ -185,7 +114,7 @@ Thank you!
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.. toctree ::
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:maxdepth: 4
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:caption: Documentation
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- :numbered:
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+ :numbered:
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:hidden:
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./documentation_pages/overview
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* :ref: `genindex `
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* :ref: `modindex `
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* :ref: `search `
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