Psi4 QM Complete Molecule Torsion Scan

Floe to perform a Torsion Scan on ALL rotatable bonds in a set of molecules. Rotatable bonds on each input molecule are identified and duplicates of the molecule are generated, each with a different torsion labeled for scanning. Conformers are generated around each torsion at the specified resolution, then the multiconformer molecule records are split into individual conformer records to parallelize for an option QM calculation. Either a QM optimization (adiabatic=True) or a single point energy (adiabatic=False) can be calculated with the specified method and basis set. Finally the conformers are reassembled and the final cube generates a Floe Report to display the results of the torsion scan. This floe only works with a single molecule. If a dataset with multiple molecules is given only the first one will be used.

IMPORTANT NOTE - This floe uses the whole molecule while scanning each rotatable bond. For a cheaper calculation, you can use the Psi4 QM Fragmentation and Torsion Scanning floe which first fragments the molecule around each rotatable bond before scanning the torsions.

Extra Required Parameters

  • Optimization Switch (boolean) : When turned on, a geometry optimization is performed constraining only the scanned torsion. When off, a single point energy calculation is performed on the force field optimized conformers.
    Default: True
  • Input Molecule Dataset (data_source) : The dataset(s) to read records from
  • Psi4 Torsion Scan Output (dataset_out) : Dataset to store torsion scan output records.
    Default: complete_torscan
  • QM Switch (boolean) : When turned on, a QM calculation is performed; either single point energy or optimization as set with the ‘Optimization Switch.’ parameter. When turned off, only the force field energies are reported for each torsion scan.
    Default: True
  • Failure Output (dataset_out) : Dataset to store records which fail during this floe.
    Default: psi4_torscan_failures