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Analysis Tools for MD Simulations

Project description

mda: Analysis tools for MD simulations

MDA: Analysis Tools for MD Simulations

version python license

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

Usage

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:

# 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

Project details


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Files for mda, version 0.0.3
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