About

The mdtools package contains a collection of different tools that I created and used while working on molecular simulations. They are grouped into different submodules, each with their own function. Each submodule can be used separately. The package is not finished, but relatively easily extendable. Please contact me if you want information on the code structure, want to contribute or have any other question.

Installation

To install mdtools, run:

git clone https://github.com/florent411/mdtools.git
cd mdtools
pip install .

Usage

mda_extension

For a more detailed description, see this README file.

For a short demo, see the notebooks in this directory.

backpack

For a more detailed description, see this README file.

For a short demo, see this notebook.

plotter

For a more detailed description, see this README file.

For a short demo, see this notebook

opes_postprocessing

For a more detailed description, see this README file.

For a short demo, see this notebook.

conserved_atoms

For a more detailed description, see this README file.

For a short tutorial, see this notebook.

conserved_atoms

For a more detailed description, see this README file.

For a short tutorial, see this notebook.