https://github.com/ipudu/mda
:hammer: Analysis Tools for MD Simulations
https://github.com/ipudu/mda
molecular-dynamics-simulation trajectory-analysis
Last synced: 5 months ago
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:hammer: Analysis Tools for MD Simulations
- Host: GitHub
- URL: https://github.com/ipudu/mda
- Owner: ipudu
- License: mit
- Created: 2019-06-07T20:22:48.000Z (about 7 years ago)
- Default Branch: master
- Last Pushed: 2021-02-01T18:34:17.000Z (over 5 years ago)
- Last Synced: 2025-09-08T12:57:27.981Z (9 months ago)
- Topics: molecular-dynamics-simulation, trajectory-analysis
- Language: Python
- Homepage:
- Size: 395 KB
- Stars: 4
- Watchers: 0
- Forks: 0
- Open Issues: 0
-
Metadata Files:
- Readme: README.md
- License: LICENSE
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README
# MDA: Analysis Tools for MD Simulations
## Installation
Clone and install the latest version of **MDA**:
```bash
git clone https://github.com/ipudu/mda
cd mda
python setup.py install
```
Or use the package manager [pip](https://pip.pypa.io/en/stable/) to install stable **MDA**:
```bash
pip install mda
```
## Usage
```python
import mda
```
## Feature Support
**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:
```bash
# using link:
mda https://pubs.rsc.org/en/content/articlehtml/2017/cp/c7cp01602f
# using DOI number:
mda 10.1039/C7CP01602F
```
## Contributing
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.
## License
[MIT](https://choosealicense.com/licenses/mit/)