Psi4 QM Atom Indices Torsion Scanning

DEPRECATED - this floe will be removed in the future please use the Psi4 QM UI Atom Selection Torsion Scanning floe instead.

Performs a 1-D torsion energy scan on a torsion specified by atom indices (index starting at 0, such as those taken from the 3-D Modeling tab). Scanning is performed with the OETorsionScan function from the OESzybki Toolkit at a specified resolution (in degrees). This function includes a force field minimization of all internal degrees of freedom except for the selected torsion. Then, an optional QM calculation is performed, either an optimization (adiabatic=True) or a single point energy (SPE) calculation (adiabatic=False). In the case of the QM optimization, the torsion is constrained and all other degrees of freedom are relaxed further. The output of this floe is a multi-conformer molecule where each conformer represents one angle from 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.

Extra Required Parameters

  • Psi4 Torsion Scan Output (dataset_out) : Dataset to store torsion scan output records.
    Default: torscan_output
  • 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
  • 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
  • Input Dataset (data_source) : The dataset(s) to read records from
  • Atom Indices (string) : Indices of atoms you want tagged with numbers separated by a space, such as ‘1 2 3 4’.