Psi4 QM UI Atom Selection Torsion Scanning¶
Category Paths
Solution-based/Small Molecule Lead-opt/QM Analysis/Torsions & Strain
Task-based/Quantum Mechanics/Torsion Sampling
Role-based/Computational Chemist
Product-based/Quantum Mechanics/Psi4
Description
Performs a 1-D torsion energy scan on a torsion where the atoms are selected with the 2D Viewer.
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 with Psi4, either an optimization (Optimization Switch=True) or a single point energy (SPE) calculation (Optimization Switch=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 each conformer represents one angle from the torsion scan.
Promoted Parameters
Title in user interface (promoted name)
Inputs
Select Torsion Input (ui_result): Select and existing molecule or sketch a new one. Then, use the Sketcher to select the atoms for this torsion scan.
Required
Type: fragment_input
Reference Dataset (Optional) (ref_input): Reference molecules will be used to compare reference torsions to the scan of the torsion indicated in the sketched molecule above.
Type: data_source
Outputs
Psi4 Torsion Scan Output (out): Dataset to store torsion scan output records.
Required
Type: dataset_out
Default: psi4_torscan_output
Failure Output (failure): Dataset to store records which fail during this Floe.
Required
Type: dataset_out
Default: psi4_torscan_failures
Floe Report Name (tors_report_name): Title for the torsion scan floe report
Type: string
Default: Psi4 Torsion Scan Report
Torsion Scan Parameters
Torsion Increment (resolution): Torsion angle increment in degrees
Type: decimal
Default: 5.0
QM Switch (QM_switch): 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.
Required
Type: boolean
Default: True
Choices: [True, False]
Optimization Switch (adiabatic_switch): 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.
Required
Type: boolean
Default: True
Choices: [True, False]
Psi4 Calculation Parameters
Psi4 Hamiltonian (psi4_method): Hamiltonian used for geometry optimization or single point energy calculation.
Type: string
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’, ‘PBE’, ‘PBE0’]
Psi4 Basis Set (psi4_basis): Basis set used for geometry optimization or single point energy calculation.
Type: string
Default:
Choices: [‘’, ‘minix’, ‘6-31G’, ‘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’, ‘LanL2DZ’]
Psi4 Memory (psi4_memory): Memory for Psi4 calculations in MBs
Type: decimal
Default: 14400
Psi4 #Threads (psi4_nthreads): Number of CPUs for Psi4 calculations
Type: integer
Default: 8
Advanced Parameters
Save Psi4 Log File (store_log_file): The log file generated from Psi4 is saved. It will be available as a Floe Report when the Floe is complete.
Type: boolean
Default: False
Choices: [True, False]
Report name for log files (qm_log_report_name): Floe Report to store QM Log files. This report is only created if the calculation log files were stored.
Type: string
Default: Psi4 Log File Report