OpenFF Parametrization

Assign a SMIRNOFF force field to a molecule and explore the parameters atom by atom.

Molecule

One molecule, as SDF. Loaded to start with: toluene, benzene, and the ten TYK2 ligands.

SDF fileadds to the list belowParametrize0 available

Force fieldSMIRNOFF force fieldapplied by the OpenFF ToolkitPartial charge methodOpenFFPartialChargeSettings

Valence and vdW assignments are real: the OpenFF Toolkit applied the chosen force field to the chosen molecule, and swapping force fields really does change the numbers. Partial charges are the ones the input SDF already carries, so the charge method above is recorded with the request but does not recompute them.

This molecule has no SMILES, which every backend requires.

Submit→Upload→Poll→Done

Run the workflow to see outputs here.