Psi4 Combined Tautomer and Torsion Sampling Conformer Floe¶
Conformation generation Floe with sampling tautomers and torsions.
Promoted Parameters
reasonable_tautomers (boolean) : Choice of rather to generate reasonable tautomers (On) or all possible tautomers (Off).Default: True conf_strain_energy_field (Field Type: Float) : Field to store the relative QM energy after the single point energy calculation.Default: Psi4 Strain Energy (kcal/mol) gopt_energy_field (Field Type: Float) : Field to store the absolute QM energy at the end of the conformer optimization.Default: Psi4 Opt Energies (kcal/mol) confgen_rmsd_threshold (decimal) : RMSD threshold for conformer duplicate removalDefault: 0.75 Max: 5.0 test_rmsd2 (decimal) : RMSD threshold for conformer duplicate removalDefault: 0.5 Max: 5.0 test_rmsd3 (decimal) : RMSD threshold for conformer duplicate removalDefault: 0.25 Max: 5.0 frag_floe_report_name (string) :Default: taut_torsion_conf_report failure (dataset_out) : Dataset to store records which fail during this Floe.Default: psi4_fragmentation_failures frag_out (dataset_out) : Dataset to store fragment records with torsion scans.Default: fragment_output in (data_source) : The dataset(s) to read records from limit_confs (integer) : This parameter limits the number of conformers optimized, to prevent accidentally spending more than expected on a single Floe. If more than this number of conformers are generated, then only one conformer will be optimized to learn about the cost of this floe/conformer. If the max number of conformers is set to 0, then ALL generated conformers are optimized.Default: 100 psi4_energy_window (decimal) : Psi4 energy window for filtering high strain conformers. When the filter is set to -1 all conformers are included in output.Default: 10.0 conf_energy_field (Field Type: Float) : Field to store the absolute QM energy of each conformer after the single point energy calculation.Default: Psi4 Energy (kcal/mol) psi4_gopt_data_out (dataset_out) : Dataset to store optimized conformers in the specified energy window, each record has a single conformer.Default: confs_psi4_gopt_spe psi4_spe_method (string) : Method used for single point energy calculation.Default: B3LYP-D3MBJChoices: 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 psi4_spe_basis (string) : Basis set used for single point energy calculation.Default: 6-31G*Choices: :green:``, 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 (decimal) : Memory for Psi4 calculations in MBsDefault: 14400 Min: 256.0 Max: 8589934592 psi4_nthreads (integer) : Number of CPUs for Psi4 calculationsDefault: 8 Min: 1 Max: 128 psi4_gopt_method (string) : Method used for Psi4 geometry optimization.Default: HF3cChoices: 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 psi4_gopt_basis (string) : Basis set for Psi4 geometry optimization. Default empty basis set (‘’) goes with HF3c which has one built in.Default: “”Choices: :green:``, 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 constrain_polar_hydrogens (boolean) : Torsions terminating in a polar hydrogen (i.e. hydroxyl groups) will be constrained along with all other rotatable bonds (On). Otherwise (Off), only rotatable bonds with heavy atoms will be constrained.Default: True confgen_data_out (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 out (dataset_out) : Dataset to store records with custom torsion rules, these can be used as input in ‘Psi4 QM Conformer Ensemble’ or Psi4 QM Local Minima Search’ Floes to use the custom torsion rules during conformer generation.Default: torsion_rule_output
Extra Required Parameters
Individual Molecules Switch (boolean) : Output tautomers as individual molecules on the primary output moleculeDefault: True atom tag (string) : Tag for the atoms in torsion Switch (boolean) : This parameter controls whether records are sent to the ‘true’ or ‘false’ portDefault: True Psi4 Energy Field (Field Type: Float) : New field created on torsion scan output to store QM energy at each torsion angle.Default: Psi4 Energy (kcal/mol) Hit List Size (integer) : The desired size of the hit list.Default: 1 Min: 1