MDA: Analysis Tools for MD Simulations

Installation

Clone and install the latest version of MDA:

git clone https://github.com/ipudu/mda
cd mda
python setup.py install

Or use the package manager pip to install stable MDA:

pip install mda

import mda

MDA can be used to calculate following properties:

Diffusion coefficient (Mean square displacement)
Inertia tensor (Acylindricity, Asphericity, Shape)
Gyration tensor
Order parameters
- Orientational tetrahedral order
- Translational tetrahedral order
Radial distribution function
Radius of gyration
Solvent accessible surface area
and more

MDA can be used to download scientific papers:

# using link:
mda https://pubs.rsc.org/en/content/articlehtml/2017/cp/c7cp01602f
# using DOI number:
mda 10.1039/C7CP01602F

Pull requests are welcome. For major changes, please open an issue first to discuss what you would like to change.

Please make sure to update tests as appropriate.