AQUA-DUCT
Aqua-Duct a new tool facilitating analysis of the flow of solvent molecules in molecular dynamic simulations.
Visit our homepage at aquaduct.pl.
Overview
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.
Availability
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.
Installation
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:
valve.py --help
Troubleshooting
If you encounter any problems with installation do not hesitate to contact us at info@aquaduct.pl. We are REALLY willing to help!
You can also contact us at github.com/TUNNELING-GROUP/aqua-duct.
Documentation
Documentation can be found on our homepage aquaduct.pl/documentation.
The most recent documentation is also available at TUNNELING-GROUP.github.io/aqua-duct.
2 maintainers
Metadata
2 maintainers
Release files for aquaduct 1.0.11
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| File | Size | Uploaded | Provenance | Actions |
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| aquaduct-1.0.11.tar.gz | 208.5 kB | Without provenance | Details for aquaduct-1.0.11.tar.gz |
Release files / aquaduct-1.0.11.tar.gz
| Download URL | aquaduct-1.0.11.tar.gz |
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| Size | 208.5 kB |
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twine/1.15.0 pkginfo/1.5.0.1 requests/2.23.0 setuptools/41.1.0 requests-toolbelt/0.9.1 tqdm/4.46.0 CPython/2.7.17
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