Generate and Screen Conformers
- Generate conformer sets from an initial molecular structure
- Choose RDKit, CREST, or simulated annealing conformer generation
- Filter duplicate conformers with AMS, CREST, RMSD, or torsion-fingerprint methods
- Optimize and rescore conformers with DFTB, ADF, force fields, or other AMS engines
- Calculate Boltzmann-weighted IR spectra
- Calculate Boltzmann-weighted NMR and UV/Vis spectra
- Use constraints, restraints, and walls during conformer generation
- Generate conformers for multiple molecules in one workflow
How Conformers works
- Generate structures: start from a 3D molecule or input conformer set and generate candidate conformations.
- Remove duplicates: filter equivalent conformers with geometry, torsion, RMSD, or CREST-style comparison methods.
- Refine energies: optimize and rescore the remaining conformers with the AMS engine that fits the chemistry.
- Use the set: pass conformers to spectra, solvation, property, or custom PLAMS workflows.
Recent improvements
Conformers can import starting conformer sets from common molecular file formats, then refine, filter, and rescore them with AMS engines. The output also reports which structures were considered equivalent, making it easier to audit why conformers were kept or removed.
