Psi4 QM Local Minima Search

Searches all the low energy minima of a input structure. A large ensemble of potential conformations are generated using OpenEye toolkits. These conformers are then optimized using Psi4. QM minima are de-duplicated and filtered based on energy using a energy window.

This Floe only works with a single molecule. If a dataset with multiple molecules is given only the first one will be used. Conformers are generated for the input molecule, thus, if the primary molecule has multiple conformers they are ignored.

Extra Required Parameters

• Psi4 Local Minima Output (dataset_out) : Dataset to store optimized conformers in the specified energy window. Each record has a single conformer.

  Default: local_minima
• 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
• Input Dataset (data_source) : The dataset(s) to read records from
• Failure Output (dataset_out) : Dataset to store records which fail during this Floe.

  Default: psi4_loc_min_failures