Prepare and inspect portable input packages for PQ in your browser.
Python 3.11+; PQSetup targets the stable PQ v0.7.0 input format.
python3 -m venv .venv
source .venv/bin/activate
python -m pip install MolarVerse-PQSetup
pqsetup| Step | Use |
|---|---|
| Structure and method | Import a structure; choose QM or MM and its required files |
| Run plan | Set ensemble, coupling, timestep and sampling length |
| Review and package | Inspect Review and Inputs, then Package |
The bundled water system is a vacuum demonstration. Check the physical model, cell and sampling before research use; input validation does not establish convergence.
Visual guide · Settings · Validation · Run the package · Cluster / home VPN