Skip to main content

Tracing molecules in MD simulation

Project description


Aqua-Duct a new tool facilitating analysis of the flow of solvent molecules in molecular dynamic simulations.

Visit our homepage at


Aqua-Duct comprises of several applications build on top of aquaduct Python module:

  1. valve - performs most of core calculations including tracing of molecules.
  2. kraken - performs additional analysis of results.
  3. pond - calculates pockets, hotspots, and energy profiles.

Aqua-Duct comes also with simple GUI interface - valveconfig - allowing to setup calculations in a convenient way.


Aqua-Duct is licensed under GNU GPL v3 license <>.

Source code is available at

Summary of the most important changes is available in our changelog.


Aqua-Duct can be easily installed via PyPi:

pip install aquaduct

Detailed instructions on Aqua-Duct installation are available at

To start using Aqua-Duct type: --help


If you encounter any problems with installation do not hesitate to contact us at We are REALLY willing to help!

You can also contact us at


Documentation can be found on our homepage

The most recent documentation is also available at

Project details

Download files

Download the file for your platform. If you're not sure which to choose, learn more about installing packages.

Source Distribution

aquaduct-1.0.11.tar.gz (208.5 kB view hashes)

Uploaded source

Supported by

AWS AWS Cloud computing Datadog Datadog Monitoring Fastly Fastly CDN Google Google Object Storage and Download Analytics Microsoft Microsoft PSF Sponsor Pingdom Pingdom Monitoring Sentry Sentry Error logging StatusPage StatusPage Status page