exma

exma is a Python library with C extensions to analyze and manipulate molecular dynamics trajectories and electrochemical data.

Main Features

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.

Requirements

You need Python 3.8+ to run exma.

Installation

Stable release

To install the most recent stable release of exma with pip, run the following command in your termninal:

pip install exma

From sources

To installing it from sources you can clone this GitHub repo

git clone https://github.com/fernandezfran/exma.git

and inside your local directory install it in the following way

pip install -e .

License

MIT License