Tracing residues in MD simulation
Project description
Aqua-Duct a new tool facilitating analysis of the flow of solvent molecules in molecular dynamic simulations.
Homepage: aquaduct.pl
Overview
Aqua-Duct comprises of two 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. Source code is available at aquaduct.pl.
Installation
Aqua-Duct can be easily installed via PyPi:
pip install aquaduct
Detailed instructions on Aqua-Duct installation are available at aquaduct.pl.
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! Please, visit also Aqua-Duct homepage aquaduct.pl.
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