About MDAnalysis

MDAnalysis

MDAnalysis is an object-oriented python toolkit to analyze molecular dynamics trajectories generated by CHARMM, Gromacs, NAMD, LAMMPS, Amber or DL_POLY; it also reads other formats (e.g. PDB files and XYZ format trajectories; see the supported coordinate formats for the full list). It can write most of these formats, too, together with atom selections for use in Gromacs, CHARMM, VMD and PyMol (see selection exporters for more details).

MDAnalysis allows one to read molecular dynamics trajectories and access the atomic coordinates through NumPy arrays. This provides a flexible and relatively fast framework for complex analysis tasks. In addition, CHARMM-style atom selection commands are implemented. Trajectories can also be manipulated (for instance, fit to a reference structure) and written out.

Please report bugs or enhancement requests through the Issue Tracker. Questions can also be asked on the mdnalysis-discussion mailing list.

Availability

All source code is available under the GNU General Public License, version 2 (or an open source licence compatible with GPLv2) from github.com/MDAnalysis and the Python Package index pypi.python.org/pypi/MDAnalysis.

Installation Quick Start

To install the latest stable release, use pip:

pip install MDAnalysis

To run the test cases and examples, also install the unit tests (about 20 MiB in size):

pip install MDAnalysisTests

Learning MDAnalysis

The MDAnalysis Tutorial serves as an introduction to the library and there are other Tutorials available, too.

See the Online Documentation for more information on how to use MDAnalysis and the available documentation on the Wiki. The paper on MDAnalysis contains a high-level description of the structure and philosophy of the library together with examples of its use.

Finally, you can also ask for advice or help on the mdnalysis-discussion mailing list. If you find bugs or want to request enhancements please file a report in the Issue Tracker.

Citations

When using MDAnalysis in published work, please cite

Please also see the list of included algorithms with additional citations.

Historical, Technical and Artistic Remarks

MDAnalysis was originally inspired by the Schulten Group’s MDTools for Python, and the DCD reading code is derived from VMD’s catdcd. MDAnalysis is GPL licensed, except for some 3rd party code that is included under GPL-compatible licenses; for instance the dcd reading code is under the UIUC Open Source Licence. See the files AUTHORS and LICENSE in the distribution for details.

Some time-critical routines are written in C or cython and require a working C compiler. The minimum required version of Python is 2.7. MDAnalysis has been successfully used on Linux and Mac OS X.

The MDAnalysis ‘Atom’ Logo was designed by Christian Beckstein and is licensed under a Creative Commons Attribution-NoDerivs 3.0 Unported License.

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