Assign an OpenFF Sage force field and partial charges (AM1-BCC, the NAGL graph-network AM1-BCC model, your own charges, or Gasteiger) to 3D small molecules with the OpenFF Toolkit and Interchange. Each molecule is checked for element coverage, charge balance and unassigned parameters, then packaged as an OpenMM system — plus optional GROMACS and AMBER files — with the force-field hash and charge model recorded, so later simulations reuse one validated parameter set instead of regenerating it.
0 molecules ready
Estimated minimum cost: $—
Examples
Molecules
Provide 3D structures with explicit hydrogens and the intended protonation state — the formal charges in the input define each molecule's net charge. SMILES input gets one generated conformer and is flagged in the diagnostics. Up to 100 molecules of at most 100 heavy atoms, containing only H, C, N, O, F, P, S, Cl, Br and I.
or drop a file here
Force field and charges
Semi-empirical AM1 charges with bond-charge corrections — the charge model Sage was fit with. Slowest option.