Psi4 QM SMARTS Torsion Scan

Performs a 1-D torsion energy scan on a torsion specified by atom indices (index starting at 1, 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 for each input molecule where eachconformer represents one angle from the torsion scan.If the ‘Use Existing Ensemble’ option is set to true then the conformers in the input molecule are usedto generate the force field minima at each torsion, otherwise a new set of conformers are generated to helpfind the lowest energy conformer at each torsion angle.

Promoted Parameters

  • atom_tag (string) : Tag for the atoms in torsion
  • QM_switch (boolean) : This parameter controls whether records are sent to the ‘true’ or ‘false’ port
    Default: True
  • smarts (string) : The string that defines the substructure as a SMARTS.
  • hydrogen_handling (string) : This parameter determines whether to suppress or add explicit hydrogens to the target molecules prior to performing the substructure search.

    Choices: AddExplicitHydrogens, SuppressHydrogens
  • in (data_source) : The dataset(s) to read records from
  • resolution (decimal) : Torsion angle increment in degrees
    Default: 5.0 Min: 1.0 Max: 60.0
  • use_existing_ensemble (boolean) : Torsion scanning performs better with a suitable input ensemble of conformers. By default the cube will generate a suitable ensemble but can be configured to use the existing set of conformers.
    Default: False
  • psi4_gopt_max_retries (integer) : Maximum number of attempts to perform Psi4 calculation
    Default: 5 Max: 10
  • psi4_basis (string) : Basis set used for calculating property
    Default: “”
    Choices: :green:``, minix, 6-31G*, 6-31+G*, 6-31G**, 6-31+G**, 6-311G**, 6-311+G**, 6-311G(2d,2p), def2-SVP, def2-SVPD, def2-TZVP, def2-TZVPD, def2-TZVPP, def2-TZVPPD, cc-pVDZ, aug-cc-pVDZ, cc-pVTZ, aug-cc-pVTZ
  • psi4_gopt_nthreads (integer) : The number of CPUs to run this cube with
    Default: 1 Min: 1 Max: 128
  • psi4_max_gopt_steps (integer) : Maximum number of steps during a single geometry optimization calculation
    Default: 50 Max: 200
  • psi4_gopt_memory (decimal) : The minimum amount of memory this cube requires in MBs
    Default: 1800 Min: 256.0 Max: 8589934592
  • psi4_method (string) : Method used for calculating property
    Default: HF3c
    Choices: HF3c, PBEh3c, HF, HF-D3, B3LYP, B3LYP-D3BJ, B3LYP-D3MBJ, B2PLYP-D3BJ, M06, M06-2X, M06-L, MN15-D3BJ, MN15-L, PW6B95-D3BJ, CAM-B3LYP, CAM-B3LYP-D3BJ, WB97X, WB97X-D, WB97X-V, PBE, PBE0
  • out (dataset_out) : Output dataset to write to
  • failure (dataset_out) : Output dataset to write to
  • adiabatic_switch (boolean) : This parameter controls whether records are sent to the ‘true’ or ‘false’ port
    Default: True
  • psi4_nthreads (integer) : The number of CPUs to run this cube with
    Default: 1 Min: 1 Max: 128
  • psi4_memory (decimal) : The minimum amount of memory this cube requires in MBs
    Default: 1800 Min: 256.0 Max: 8589934592

Extra Required Parameters

  • Conformer Angle Field (Field Type: Float) :
    Default: Torsion angle
  • Conformer Energy Field (Field Type: Float) :
    Default: Energy