OpenMM is an open-source, high-performance toolkit for molecular dynamics — simulating how atoms move over time under a physical force field. It’s used throughout academic and industry computational chemistry.
How Moleculix uses it
In Moleculix++, a structure you’ve built by hand in the 3D editor can be handed directly to OpenMM. Instead of a static sketch, you get to see — and control — how that structure actually behaves:
- Run molecular dynamics on a model you just built, without leaving the app
- Watch a structure settle, vibrate, and move under a real force field
- Configure simulation parameters (force field, temperature, steps) before running
- Feed the result back into the same 3D view you built in
A solvated structure moving under simulation — built in Moleculix, run through OpenMM.
Scriptable via Python
The same OpenMM integration is exposed through Moleculix++’s Python bindings. If you’d rather drive simulations from a script than a dialog, you can call OpenMM directly through the Moleculix engine — batch a set of structures, automate a parameter sweep, or wire simulation results into your own analysis code.