> pip install moldesign
> python -m moldesign intro
to launch ready-to-run examples.
Watch the tutorials:
Preview these notebooks now;
install the toolkit to run them, modify them, and create your own workflows.
Simulate a small piece of DNA
Build a piece of DNA from scratch, set up its force field, and run dynamics on the cloud.
Visualize molecular orbitals
Generate a small molecule, run a quantum mechanical analysis, optimize its energy, and visualize its orbitals.