An extensible molecular simulation engine


Using Lumol, you can run all kind of simulations: from proteins molecular dynamics to Grand Canonical Monte Carlo adsorption in zeolites.


Lumol is built around an extendable core, you easily add your own simulation algorithms to the code: new potentials, new Monte Carlo moves, new molecular dynamics integrators, …


The code is continuously tested and developed using moderns developement technics. It will never segfault or corrupt memory, and any crash is considered as a bug.

Easy to use

Lumol provide ready to use command line tools with a nice input format, and is extensively documented: from user manual to developer reference.


Lumol is in alpha state, but you can already try it and send us some feedback so that we can improve it. Copy and paste the line below in a terminal.

cargo install --git lumol

You will need a Rust compiler and an internet connection. Next step is to try the examples from the user manual , and run your own simulations.

Getting help

We have a chat room where you can ask your questions and get some help with the code. Do not hesitate to come by and say hi!


Lumol is open-source and distributed under the BSD license. The code source is on github , and we are open to contributions. Please come around on our chat room to discuss how you can help, or just pick an easy issue and send a pull-request!