exma is a Python library with C extensions to analyze and manipulate molecular dynamics trajectories and electrochemical data.
Some of the main calculations that can be performed are listed below:
- mean square displacement,
- velocity autocorrelation function,
- radial distribution function,
- coordination number, the ligancy or in a shell,
among others.
For more precise information, see the tutorials and the API in the documentation.
You need Python 3.8+ to run exma.
To install the most recent stable release of exma with pip, run the following command in your termninal:
pip install exmaTo installing it from sources you can clone this GitHub repo
git clone https://github.com/fernandezfran/exma.gitand inside your local directory install it in the following way
pip install -e .