Conformer generation in AMS

The Conformers utility program allows easy generation and manipulation of sets of molecular conformations.

Conformers gui
  • 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

Demo: Using conformers to calculate Boltzmann averaged properties.

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