Tracing molecules in MD simulation
Aqua-Duct a new tool facilitating analysis of the flow of solvent molecules in molecular dynamic simulations.
Visit our homepage at aquaduct.pl.
Aqua-Duct comprises of several applications build on top of aquaduct Python module:
- valve - performs most of core calculations including tracing of molecules.
- kraken - performs additional analysis of results.
- 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 <https://www.gnu.org/licenses/gpl-3.0.en.html>.
Source code is available at github.com/TUNNELING-GROUP/aqua-duct.
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 aquaduct.pl/installation.
To start using Aqua-Duct type:
If you encounter any problems with installation do not hesitate to contact us at email@example.com. We are REALLY willing to help!
You can also contact us at github.com/TUNNELING-GROUP/aqua-duct.
Documentation can be found on our homepage aquaduct.pl/documentation.
The most recent documentation is also available at TUNNELING-GROUP.github.io/aqua-duct.
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