FormulationMM

Molecular Parameter Generation

Generate force-field parameters via SMILES or a 3D coordinate file.

Molecular Parameter Generation
Run either of the two methods. Please add hydrogen atoms and define the charge for your molecule before submission.

Molecular Parameter Generation

Generate GAFF2-compatible parameters for your molecule using either canonical SMILES or a 3D coordinate file.

Please add hydrogens and define the net charge before submission. For large systems or constrained environments, AM1-BCC is recommended for robustness; RESP offers higher accuracy but requires quantum chemistry backends.

Method A · Insert 2D Canonical SMILES

Hydrogens will be added automatically; protonation state cannot be guaranteed.

SMILES → 3D building → GAFF2 parameterization

Method B · Upload 3D Coordinate File

Drop a file here or click to upload

Supported: .pdb .mol2 .sdf .gro. Protonation state will be preserved.

Accepted: .pdb,.mol2,.sdf,.gro

3D file → GAFF2 parameterization (recommended for preserving protonation)