Installation Quick Start

MDAnalysis can be installed using mamba, a faster drop-in replacement for conda, or pip.

mamba/conda

If you don’t have mamba installed you can follow the mamba installation instructions. To install MDAnalysis run:

mamba install -c conda-forge mdanalysis

To install test cases cases (about 90 MB in size) run:

mamba install -c conda-forge MDAnalysisTests

MDAnalysis via mamba supports only serial calculations. For OpenMP-based parallelism, use pip and ensure you have a working OpenMP installation.

Python Package Index

To install MDAnalysis with pip run:

pip install --upgrade MDAnalysis

To install test cases run:

pip install --upgrade MDAnalysisTests

More

For more details about the installation see the installation instructions in the User Guide.

If you have questions regarding the installation, please ask on GitHub Discussions.