psiresp.configs.RESP2

pydantic model psiresp.configs.RESP2

Class to manage RESP2 jobs

This is based off the method Schauperl et al. 2021, which uses a much higher level of theory and interpolates charges between the gas and aqueous phases.

Fields:

• charge_constraints (psiresp.charge.ChargeConstraintOptions)

• defer_errors (bool)

• grid_options (psiresp.grid.GridOptions)

• molecules (List[psiresp.molecule.Molecule])

• n_processes (Optional[int])

• resp_options (psiresp.resp.RespOptions)

• solvated (Optional[psiresp.job.Job])

• solvent_qm_esp_options (psiresp.qm.QMEnergyOptions)

• solvent_qm_optimization_options (psiresp.qm.QMGeometryOptimizationOptions)

• temperature (float)

• vacuum (Optional[psiresp.job.Job])

• working_directory (pathlib.Path)

field charge_constraints: ChargeConstraintOptions = ChargeConstraintOptions(charge_sum_constraints=[], charge_equivalence_constraints=[], split_conformers=False, constrain_methyl_hydrogens_between_conformers=False, symmetric_methyls=True, symmetric_methylenes=True, symmetric_atoms_are_equivalent=False)

Charge constraints

field defer_errors: bool = False

Whether to raise an error immediately, or gather all errors during ESP computation and raise at the end

field grid_options: GridOptions = GridOptions(grid_rmin=0, grid_rmax=-1, use_radii='bondi', vdw_radii={}, vdw_scale_factors=[1.4, 1.6, 1.8, 2.0], vdw_point_density=2.5)

Options for generating grid for ESP computation

field molecules: List[Molecule] [Optional]

Molecules to use for the RESP job

field n_processes: Optional[int] = None

Number of processes to use in multiprocessing during ESP computation. n_processes=None uses the number of CPUs.

field resp_options: RespOptions = RespOptions(restraint_slope=0.1, restrained_fit=True, exclude_hydrogens=True, convergence_tolerance=1e-06, max_iter=500, restraint_height_stage_1=0.0005, restraint_height_stage_2=0.001, stage_2=True)

Options for fitting ESP for charges

field solvated: Optional[Job] = None

field solvent_qm_esp_options: QMEnergyOptions = QMEnergyOptions(method='pw6b95', basis='aug-cc-pV(D+d)Z', pcm_options=PCMOptions(medium_solver_type='CPCM', medium_solvent='water', cavity_radii_set='Bondi', cavity_type='GePol', cavity_scaling=True, cavity_area=0.3, cavity_mode='Implicit'), driver='energy', query_interval=20, protocols={'wavefunction': 'orbitals_and_eigenvalues'}, keywords={}, jobname='single_point')

QM options for ESP computation

field solvent_qm_optimization_options: QMGeometryOptimizationOptions = QMGeometryOptimizationOptions(method='pw6b95', basis='aug-cc-pV(D+d)Z', pcm_options=PCMOptions(medium_solver_type='CPCM', medium_solvent='water', cavity_radii_set='Bondi', cavity_type='GePol', cavity_scaling=True, cavity_area=0.3, cavity_mode='Implicit'), driver='gradient', query_interval=20, protocols={'wavefunction': 'orbitals_and_eigenvalues'}, keywords={}, g_convergence='gau_tight', max_iter=200, full_hess_every=10, jobname='optimization')

QM options for geometry optimization

field temperature: float = 298.15

Temperature (in Kelvin) to use when Boltzmann-weighting conformers.

field vacuum: Optional[Job] = None

field working_directory: Path = PosixPath('psiresp_working_directory')

Working directory for saving intermediate files

get_charges(delta=0.6)

get_hash()

run(client=None)

property charges