Psi4 QM Conformer Ensemble (Part I of CSP Protocol)¶
Conformation generation Floe with option of sub-sampling. Generate all low-energy conformers of the input molecule. Note that the input has to be a single record, and the primary molecule in the record is assumed to be single-conformer molecule. A large ensemble of potential conformations are generated using Omega, through exhaustive sampling of ring conformatons, torsions, and hydrogens. These Omega conformations are then optimized using Psi4 QM with torsion-constraints at a low level of QM theory, and energies are corrected to a high level of QM theory through a single-point energy calculation. The QM optimized conformations are then filtered to remove high-strain conformations and any exact duplicates.
- confgen_data_out (dataset_out) : Output dataset to write toDefault: confs
- failure_out (dataset_out) : Output dataset to write toDefault: failure
- qm_geometries_data_out (dataset_out) : Output dataset to write toDefault: all_qm_geometries
- in_ref_confs (data_source) : Optional dataset with reference conformers. When no input is provided, all generated conformers are kept, otherwise, only those similar to reference conformers are kept in the workflow.
- psi4_gopt_data_out (dataset_out) : Output dataset to write toDefault: confs_psi4_gopt
- in (data_source) : The dataset(s) to read records from
Extra Required Parameters
- Switch (boolean) : This parameter controls whether records are sent to the ‘true’ or ‘false’ portDefault: True
- Hit List Size (integer) : The desired size of the hit list.Default: 1 Min: 1
- Psi4 Energy Field (Field Type: Float) : Psi4 Energy fieldDefault: Psi4 Energy (kcal/mol)