TorsionDriveProperties

pydantic model qcelemental.models.v2.TorsionDriveProperties

Named properties of torsion drive computations following the MolSSI QCSchema.

Show JSON schema

{
   "title": "TorsionDriveProperties",
   "description": "Named properties of torsion drive computations following the MolSSI QCSchema.",
   "type": "object",
   "properties": {
      "schema_name": {
         "const": "qcschema_torsion_drive_properties",
         "default": "qcschema_torsion_drive_properties",
         "description": "The QCSchema specification to which this model conforms.",
         "title": "Schema Name",
         "type": "string"
      },
      "calcinfo_ngrid": {
         "anyOf": [
            {
               "type": "integer"
            },
            {
               "type": "null"
            }
         ],
         "default": null,
         "description": "The number of dihedral constraints optimized.",
         "title": "Calcinfo Ngrid"
      }
   },
   "additionalProperties": false
}

Fields:

• calcinfo_ngrid (int | None)

• schema_name (Literal['qcschema_torsion_drive_properties'])

field calcinfo_ngrid: int | None = None

The number of dihedral constraints optimized.

field schema_name: Literal['qcschema_torsion_drive_properties'] = 'qcschema_torsion_drive_properties'

The QCSchema specification to which this model conforms.