BespokeFit documentation

openff-bespokefit

openff.bespokefit.schema.tasks.Torsion1DTaskSpec

model openff.bespokefit.schema.tasks.Torsion1DTaskSpec

Bases: QCGenerationTask

Fields

• grid_spacing (int)

• n_conformers (openff.bespokefit.schema.tasks.ConstrainedIntValue)

• optimization_spec (openff.qcsubmit.procedures.GeometricProcedure)

• scan_range (Optional[Tuple[int, int]])

• type (Literal['torsion1d'])

field type: Literal['torsion1d'] = 'torsion1d'

field grid_spacing: int = 15

The spacing between grid angles.

field scan_range: Optional[Tuple[int, int]] = None

The range of grid angles to scan.

field optimization_spec: GeometricProcedure = GeometricProcedure(program='geometric', coordsys='dlc', enforce=0.1, epsilon=0.0, reset=True, qccnv=True, molcnv=False, check=0, trust=0.1, tmax=0.3, maxiter=300, convergence_set='GAU', constraints={})

The specification for how to optimize the structure at each angle in the scan.

field n_conformers: openff.bespokefit.schema.tasks.ConstrainedIntValue = 10

The number of initial conformers to seed the torsion drive with.

Constraints

• exclusiveMinimum = 0