{ "info": { "author": "Tomasz Magdziarz, Micha\u0142 Banas, Alicja P\u0142uciennik, Micha\u0142 Stolarczyk", "author_email": "info@aquaduct.pl", "bugtrack_url": null, "classifiers": [ "Development Status :: 4 - Beta", "Environment :: Console", "Intended Audience :: Science/Research", "Operating System :: POSIX", "Programming Language :: Python :: 2.7" ], "description": "AQUA-DUCT\n=========\n\n*Aqua-Duct* a new tool facilitating analysis of the flow of solvent\nmolecules in molecular dynamic simulations.\n\nVisit our homepage at [aquaduct.pl](http://aquaduct.pl/).\n\n## Overview\n\n*Aqua-Duct* comprises of several applications build on top of *aquaduct* Python module:\n\n1. *valve* - performs most of core calculations including tracing of molecules.\n1. *kraken* - performs additional analysis of results.\n1. *pond* - calculates pockets, hotspots, and energy profiles.\n\n*Aqua-Duct* comes also with simple GUI interface - *valveconfig* - allowing to setup calculations in a convenient way.\n\n## Availability\n\n*Aqua-Duct* is licensed under\n`GNU GPL v3 license `.\n\nSource code is available at [github.com/TUNNELING-GROUP/aqua-duct](https://github.com/TUNNELING-GROUP/aqua-duct/).\n\nSummary of the most important changes is available in our [changelog](https://tunneling-group.github.io/aqua-duct/changelog.html).\n\n## Installation\n\n*Aqua-Duct* can be easily installed via PyPi:\n\n pip install aquaduct\n\nDetailed instructions on *Aqua-Duct* installation are available at\n[aquaduct.pl/installation](http://www.aquaduct.pl/installation/).\n\nTo start using Aqua-Duct type:\n\n valve.py --help\n\n## Troubleshooting\n\nIf you encounter any problems with installation do not hesitate to\ncontact us at [info@aquaduct.pl](mailto:info@aquaduct.pl?subject=Aqua-Duct). 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