Conformer generation in AMS
The Conformers utility program allows easy generation and manipulation of sets of molecular conformations.
- Choose between the generation methods implemented in RDKit, Simulated Annealing or Grimme’s CREST.
- Generation of conformer sets from an initial geometry.
- Merging of conformer sets with a variety of equivalence comparison methods.
- Geometry optimizations of conformer sets with higher-level engines.
- Calculations of properties (e.g. spectra) for conformers from a set.
- also available in Python for custom workflows
By coupling to the AMS driver, all of the above can be done using any engine available in AMS.
Tutorial: Conformer generation and Boltzmann-weighted spectra
