This is a package for (parallel) analysis of water structures/dynamics at metal/water interfaces.
To install this fork of WatAnalysis:
git clone https://github.com/lucasdekam/WatAnalysis.git
cd WatAnalysis
pip install .Command-line interface:
watanalysis --help
For example, for a typical gold-water interface:
watanalysis --pattern "./oc25_w_charge/pos_traj.xtc" --nprocs 32 --interface 0 4.5
You can also build custom scripts based on WatAnalysis; the CLI script WatAnalysis/cli/cli.py serves as an usage example.