Molecular dynamics
Molecular dynamics with OpenMM, free on your machine.
Solvate protein–ligand complexes, run minimization and production MD on your CPU or GPU, and review trajectories in the browser — self-hosted, no managed cloud.
Preparation, pocket finding, docking, and molecular dynamics are free and always will be.
Protein–ligand systems without shell scripts
Choose force field and water model, set temperature and length, and let Ligand-X build, minimize, equilibrate, and run production.
Live jobs and durable runs
Watch energy and progress over WebSocket. Checkpoints let long simulations resume if the machine sleeps or the page refreshes.
Start from a docked pose
Use Send to MD from docking results, or start from a cleaned receptor — prep and docking are part of the same free core.
Frequently asked questions
Is molecular dynamics free?
Yes. OpenMM molecular dynamics is part of the free Ligand-X core, along with preparation, pocket finding, and docking.
Do I need a GPU?
GPU is optional but strongly recommended for longer production runs. Short systems can run on CPU.
Can I run MD offline?
Yes. Ligand-X is self-hosted and bound to localhost by default. Structures and trajectories stay on hardware you control.