{ "info": { "author": "Naveen Michaud-Agrawal", "author_email": "naveen.michaudagrawal@gmail.com", "bugtrack_url": null, "classifiers": [ "Development Status :: 4 - Beta", "Environment :: Console", "Intended Audience :: Science/Research", "License :: OSI Approved :: GNU General Public License v2 (GPLv2)", "Operating System :: MacOS :: MacOS X", "Operating System :: Microsoft :: Windows", "Operating System :: POSIX", "Programming Language :: C", "Programming Language :: Python", "Programming Language :: Python :: 2", "Programming Language :: Python :: 2.7", "Programming Language :: Python :: 3", "Programming Language :: Python :: 3.5", "Programming Language :: Python :: 3.6", "Programming Language :: Python :: 3.7", "Topic :: Scientific/Engineering", "Topic :: Scientific/Engineering :: Bio-Informatics", "Topic :: Scientific/Engineering :: Chemistry", "Topic :: Software Development :: Libraries :: Python Modules" ], "description": ".. Summary for PyPI\n.. https://pypi.python.org/project/MDAnalysis/\n\n|build| |cov| |docs| |usergroup| |developergroup| |anaconda| |mybinder|\n\n \nMDAnalysis_ is an object-oriented python toolkit to analyze molecular\ndynamics trajectories generated by CHARMM_, Gromacs_, Amber_, NAMD_,\nor LAMMPS_; it also reads other formats (e.g. PDB_ files and `XYZ\nformat`_ trajectories; see the `Table of Supported Coordinate\nFormats`_ and `Table of Supported Topology Formats`_ for details). It\ncan write most of the coordinate formats, too, together with atom\nselections for use in Gromacs_, CHARMM_, VMD_ and PyMOL_ (see\n`Selection exporters`_).\n\nMDAnalysis allows one to read molecular dynamics trajectories and\naccess the atomic coordinates through NumPy_ arrays. This provides a\nflexible and relatively fast framework for complex analysis tasks that\nintegrates well with the wider Python ecosystem. Fairly complete `atom\nselection commands`_ are implemented. Trajectories can also be\nmanipulated (for instance, fit to a reference structure) and written\nout in a range of formats.\n\n\nAvailability\n============\n\n**Source code** is available from https://www.mdanalysis.org under the `GNU\nPublic Licence, version 2`_, together with the `online\ndocumentation`_. **Packages** can be downloaded from\nhttps://pypi.org/project/MDAnalysis/ or installed/upgraded via PyPI using `pip`_::\n\n pip install --upgrade MDAnalysis\n\nBy default MDAnalysis does not install every dependency needed to run every\nanalysis available in the analysis module or read netcdf Amber_ trajectories.\nTo install and update these dependencies as well run ::\n\n pip install --upgrade 'MDAnalysis[analysis,AMBER]\n\nPlease report **bugs** or **enhancement requests** through the `Issue\nTracker`_. Questions can also be asked on the `mdnalysis-discussion mailing\nlist`_.\n\nIn order to run the `Unit Tests`_ it is also necessary to install a\nseparate package MDAnalysisTests_ containing the test and test\ndata. As it contains about 70 MB of molecular dynamics trajectories\nand simulation system structures it is not included with the library\nitself.\n\n\nCitation\n========\n\nWhen using MDAnalysis in published work, please cite the following\ntwo papers:\n\n* R. J. Gowers, M. Linke, J. Barnoud, T. J. E. Reddy,\n M. N. Melo, S. L. Seyler, D. L. Dotson, J. Domanski,\n S. Buchoux, I. M. Kenney, and O. Beckstein. MDAnalysis:\n A Python package for the rapid analysis of molecular\n dynamics simulations. In S. Benthall and S. Rostrup,\n editors, Proceedings of the 15th Python in Science\n Conference, pages 102-109, Austin, TX, 2016. SciPy.\n\n* N. Michaud-Agrawal, E. J. Denning, T. B. Woolf,\n and O. Beckstein. MDAnalysis: A Toolkit for the Analysis of Molecular\n Dynamics Simulations. *J. Comput. Chem.* **32** (2011), 2319--2327.\n doi:`10.1002/jcc.21787`_\n\nFor citations of included algorithms and sub-modules please see the references_.\n\n\n.. Links\n\n.. _MDAnalysis: https://www.mdanalysis.org\n.. _`10.1002/jcc.21787`: https://dx.doi.org/10.1002/jcc.21787\n.. _references: https://docs.mdanalysis.org/documentation_pages/references.html\n.. _GNU Public Licence, version 2: https://www.gnu.org/licenses/old-licenses/gpl-2.0.html\n.. _Issue Tracker: https://github.com/mdanalysis/mdanalysis/issues\n.. _`mdnalysis-discussion mailing list`:\n https://groups.google.com/group/mdnalysis-discussion\n.. _`online documentation`:\n https://docs.mdanalysis.org\n.. _`Table of Supported Coordinate Formats`:\n https://docs.mdanalysis.org/documentation_pages/coordinates/init.html#id1\n.. _`Table of Supported Topology Formats`: \n https://docs.mdanalysis.org/documentation_pages/topology/init.html#supported-topology-formats\n.. _`atom selection commands`:\n https://docs.mdanalysis.org/documentation_pages/selections.html#selection-commands\n.. _`Selection exporters`:\n https://docs.mdanalysis.org/documentation_pages/selections_modules.html#selection-exporters\n.. _NumPy: https://numpy.scipy.org\n.. _CHARMM: https://www.charmm.org/\n.. _Amber: http://ambermd.org/\n.. _LAMMPS: http://lammps.sandia.gov/\n.. _NAMD: http://www.ks.uiuc.edu/Research/namd/\n.. _Gromacs: http://www.gromacs.org/\n.. _VMD: http://www.ks.uiuc.edu/Research/vmd/\n.. _PyMOL: https://www.pymol.org/\n.. _PDB: https://www.rcsb.org/pdb/static.do?p=file_formats/pdb/index.html\n.. _XYZ format: https://openbabel.org/wiki/XYZ_%28format%29\n\n.. _Unit Tests: https://github.com/MDAnalysis/mdanalysis/wiki/UnitTests\n.. _MDAnalysisTests: https://github.com/MDAnalysis/mdanalysis/wiki/MDAnalysisTests\n\n.. _`pip`: https://www.pip-installer.org/en/latest/index.html\n\n\n.. badges\n.. |usergroup| image:: https://img.shields.io/badge/Google%20Group-Users-lightgrey.svg\n :alt: User Google Group\n :target: http://users.mdanalysis.org\n\n.. |developergroup| image:: 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