Metadata-Version: 2.1
Name: mda
Version: 0.0.3
Summary: Analysis Tools for MD Simulations
Home-page: https://github.com/ipudu/mda
Author: Pu Du
Author-email: pudugg@gmail.com
License: UNKNOWN
Description: <p align="center">
          <a href="https://github.com/ipudu/mda">
            <img alt="mda: Analysis tools for MD simulations" src="https://github.com/ipudu/mda/raw/master/mda.png" width="50%" height="50%">
          </a>
        </p>
        
        # MDA: Analysis Tools for MD Simulations
        
        ![version](https://img.shields.io/pypi/v/mda.svg?style=flat-square&logo=visual-studio-code)
        ![python](https://img.shields.io/pypi/pyversions/mda.svg?style=flat-square&logo=python)
        ![license](https://img.shields.io/pypi/l/mda.svg?style=flat-square)
        
        ## 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/)
        
Platform: UNKNOWN
Classifier: Programming Language :: Python :: 3
Classifier: License :: OSI Approved :: MIT License
Classifier: Operating System :: OS Independent
Description-Content-Type: text/markdown
