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Tracing molecules in MD simulation

Project description

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:

  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.

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.

Project details


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Files for aquaduct, version 1.0.2
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