Oliver Beckstein edited this page Sep 26, 2015 · 4 revisions


Either download the tar file MDAnalysis-0.6.2-rc1.tar.gz from or checkout the release-0-6-2 branch

svn checkout mdanalysis-0.6.2

or use setuptools' easy_install directly (new!)

easy_install -f MDAnalysis

Any feedback through the Issue Tracker or the Mailing List is very much appreciated.

Major changes

Automatic installations with setuptools should be working now (if the LAPACK library is in a canonical place such as /usr/lib), i.e. you can simply install the latest version of MDAnalysis with

easy_install -f MDAnalysis

or upgrade with

easy_install -f --upgrade MDAnalysis

If this does not work, unpack the source as usual and customize setup.cfg as described in Install. Then run easy_install on the sources

easy_install ./MDAnalysis-0.6.2 MDAnalysis[tests]

If you want to install additional required packages for the UnitTests then list the tests requirement:

easy_install -f MDAnalysis[tests]


  • 0.6.2 release
  • removed a number of imports from the top level (such as rms_fitting); this might break some scripts that still rely on the layout that was used for 0.5.x (which is now officially declared deprecated)
  • defined trajectory API
  • deprecated DCD.dcd_header was renamed to DCD._dcd_header
  • XTC and TRR compute numframes by iterating through trajectory (slow!)
  • introduced units: base units are ps (time) and Angstrom (length); see core.flags
  • XTC and TRR automatically convert between native Gromacs units (ps, nm) and base units (uses core.flags['convert_gromacs_lengths'] = True)
  • more test cases (see UnitTests)
  • really FIXED Issue 16 (can easy_install from tar file)
  • FIXED a bug in AtomGroup.principalAxes() (in r297)
  • added dependency information to (numpy by default; nose for tests)

Project Information

GNU GPL v2 code license
Labels: python, molecular dynamics, analysis, DCD, CHARMM, LAMMPS, NAMD, Gromacs, computer simulation, atoms, coordinates, trajectory, XTC, Library, object-oriented
Core Developers


Release Notes
Guide for Developers
Google Summer of Code

Code of Conduct


@mdanalysis on Twitter
Downloads (PyPi)
Mailing Lists:
User discussion group
Developer mailing list

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