ForceField Tool: Generate CHARMM/NAMD Force-Field Parameters from a Structure
About
ForceField Tool takes a single molecular structure and produces a complete,
simulation-ready CHARMM/NAMD parameter set: a topology file (.inp), force-field
parameters (prms.prm), and a PSF/PDB pair generated with psfgen, plus a
minimized structure. Atom types are assigned by connectivity-based similarity
matching against the selected CHARMM force field.
Instructions
- Prepare your structure: a single molecule in PDB, mol2, or SDF format
(with 3D coordinates).
- Choose a force field: pick the CHARMM dataset that matches your molecule
(e.g. carbohydrate, protein, lipid, nucleic acid, or general/drug-like CGenFF).
- Upload & run: submit the form below. Processing runs on AWS and typically
takes a couple of minutes.
- Download: when finished, download a ZIP containing the topology, parameter,
PSF/PDB, minimized structure, and a report of any approximated parameters.
Note: results are cached, so re-submitting the same structure and force field
returns instantly.
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