> pip install moldesign

or click here for help.


> python -m moldesign intro

to launch ready-to-run examples.

Watch the tutorials:

1. Install

Install and launch the toolkit.

2. Run

Open up a notebook and start making molecules.

3. Simulate

Run molecular dynamics in a notebook.


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.

Simulate a molecule from the PDB

Prepare a crystal structure for simulation and use accelerated sampling techniques to find one of its stable forms.