openff.bespokefit.schema.tasks.Torsion1DTaskSpec
- model openff.bespokefit.schema.tasks.Torsion1DTaskSpec[source]
Bases:
QCGenerationTask
- Fields
- field grid_spacing: int = 15
The spacing between grid angles.
- field optimization_spec: openff.qcsubmit.procedures.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.