Docking → MD
From docked pose to molecular dynamics in one project.
Most free tools stop at docking or start at MD. Ligand-X connects protein prep, AutoDock Vina, and OpenMM so you can screen, pick a pose, and press Send to MD — or wire the path on a canvas and run it.
Preparation, pocket finding, docking, and molecular dynamics are free and always will be.
One workbench, not a glue script
Conversions, job history, and results stay on the project. No hand-copying PDBQT, SDF, and trajectory folders between programs.
Send to MD or canvas workflows
Hand off a pose from docking results, or define protein → docking → MD nodes and run the graph as a single job with upstream outputs injected automatically.
Free where the loop matters
Preparation, pocket finding, docking, and molecular dynamics are free forever. Optional Pro modules extend the same project when you need free energy or generative design.
Frequently asked questions
Is the docking → MD path free?
Yes. The structure-based loop from preparation through docking into MD is free with no license file and no account.
How is this different from a docking-only GUI?
Docking-only tools leave you to rebuild MD elsewhere. Ligand-X keeps the complex, parameters, and trajectory in the same local project.
Can I automate multi-step runs?
Yes. Canvas workflows run directed graphs of modules (including docking and MD) as one job with topological ordering and automatic input injection.