Version 1

We are happy to release version 1 of MDAnalysis!

MDAnalysis 1.x is a stable legacy platform that supports

The API will not change for any upcoming 1.x versions. This release completes the first phase of our roadmap. From here on, we will focus on developing version 2 of MDAnalysis, which will support Python 3.6+ only, and will include major API changes and improvements.

The 1.0.0, 1.0.1 and 1.1.1 versions of MDAnalysis are the product of more than 18 months effort. They contain a multitude of fixes, deprecations, and new features. We highlight important changes below, but users are strongly encouraged to read the CHANGELOG for full details. All users are recommended to upgrade to 1.1.1, as it includes important fixes.

Upgrading to MDAnalysis version 1.1.1

In Dependencies we list the required dependencies of MDAnaysis version 1; when installing with pip or conda, the correct dependencies should be automatically pulled in by the package manager:

To install with conda from the conda-forge channel run

conda update -c conda-forge mdanalysis

(Note that for Python 2.7 and 3.5, no conda packages are currently available due to the difficulty of building packages for legacy Python versions. Please install with pip.)

To install from PyPi with pip run

pip install --upgrade MDAnalysis

(This will likely build the package from source so you need the appropriate compilers. )

For more help with installation see the Installation instructions in the User Guide.

Notable new additions

We now support several new formats:

We have also added converters to and from other popular analysis packages. We plan to expand in this exciting direction in future versions, as laid out in our interoperability roadmap. For now, we support:

New additions to analysis include:

Other additions to core functionality include:

Miscellaneous performance improvements include:

Notable improvements

We have improved the flexibility to our atom selection language, allowing for advanced pattern matching operators.

For example, we now support ? for single character matching, so using resname T?R in a selection string for a protein would yield both residues THR and TYR. More information can be found in our selection documentation.

Notable changes to analysis include:

Other notable improvements to the core functionality include:

Important fixes

For the full list of fixed please see the CHANGELOG. The following are selection of fixes that could have either lead to wrong results or were often reported by users as problematic:


File formats



This release brings several deprecations as the package heads towards version 2.0.0.

The following parts of the analysis code will be removed/changed in version 2.0.0:

The following parts of the readers/writers will be removed/changed in version 2.0.0:

The following part of the core and library components will be removed/changed in version 2.0.0:


We list below the core dependencies and versions that MDAnalysis has been tested on. They are provided as a string for easy use with conda or pip:

Author statistics

Altogether this represents the work of 42 contributors from around the world, and featured the work of 25 new contributors:

The MDAnalysis Project gratefully acknowledges a Small Development Grant provided by NumFOCUS.

— The MDAnalysis Team