Psi4 QM Tautomer FloeΒΆ

Begins by enumerating all reasonable tautomers of the input molecules. Then, performs a local minimum search by (1) generating conformers, (2) performing a geometry optimization, and then (3) de-duplicating local minima. The last step is an optional single point energy calculation at a higher level of theory. The final results are output as one record for each enumerated tautomer as a multi-conformer molecule. The minimum energy for each tautomer is saved on the primary molecule record and a report is created summarizing the energy distributions for each tautomer.

Extra Required Parameters

  • Include Single Point Energy (boolean) : Optionally perform an additional single point energy calculation (On). Otherwise (Off), only the final energy for the geometry optimization is stored. If On, make sure that the single point energy method and basis set are different from the geometry optimization.
    Default: False
  • Individual Molecules Switch (boolean) : Output tautomers as individual molecules on the primary output molecule
    Default: True
  • Failures (dataset_out) : Dataset to store records which fail during this Floe.
    Default: psi4_tautomer_failures
  • Intermediate Optimization Output (dataset_out) : Dataset to store QM optimized conformers before deduplication. If a job is cancelled early (either by the user or hitting a cost threshold is reached), these intermediate optimized conformers, will still be saved.
    Default: all_conf_gopt
  • Optimized Tautomer Output (dataset_out) : Dataset to store optimized conformers of each tautomer. There is one multi-conformer record for each enumerated tautomer.
    Default: tautomer_opt_out
  • Input Dataset (data_source) : The dataset(s) to read records from
  • Conformer Energy Field (Field Type: Float) :
    Default: Psi4 Strain Energy (kcal/mol)