Tracing residues 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 two main elements:
- aquaduct,
- valve.
aquaduct is a Python module. It is a collection of tools to trace residues in MD simulation. valve is a driver Python script. It uses aquaduct to perform such a tracing.
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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