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Force-field Generator v1.0.0
Initial public release of a Codex skill and local CLI for reproducible molecular parameterization and review.
- Generate one connected organic molecular candidate with GAFF2 or unconstrained OpenFF Sage2.2.1, using explicit AM1-BCC or supplied atom-indexed charges.
- Export OpenMM XML, Amber and GROMACS files, with parameter, atom-mapping and per-force energy/force checks.
- Audit native Amber/GROMACS files, including user-exported AuToFF files, under an explicit isolated boundary contract.
- Review mixed-system metadata and preserve missing-component/cross-interaction failures.
- Fit bounded Fourier torsion corrections from supplied data with separated training, validation and test groups.
- Inspect atom indices, types and partial charges in the embedded interactive 3D viewer.
The complete suite passed 142 tests. Both DMF backend examples passed all three export checks; a separate supplied-SDF forward evaluation is documented with its preserved source-snapshot boundary. See VALIDATION.md for exact evidence. GROMACS files were evaluated through OpenMM readers; the GROMACS executable was not run.
The ZIP includes 42 reviewed English skill, code, example, test and license files. It excludes Conda environments, local research outputs and credentials. Extract the complete folder and follow README.md to install dependencies. The pinned environment was tested on macOS arm64; other systems have not been verified.
Parameter generation and export consistency do not establish physical accuracy or a validated LiF–DMF interface. AuToFF is an optional source of user-exported files; this release does not automate its private backend or redistribute its parameter databases. MIT covers original code and instructions; third-party notices and force-field citation requirements remain separate.