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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


Clone and install the latest version of MDA:

git clone
cd mda
python install

Or use the package manager pip to install stable MDA:

pip install mda


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:

# 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.



Project details

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Files for mda, version 0.0.3
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