TorsionDriveKeywords

pydantic model qcelemental.models.v2.TorsionDriveKeywords[source]

TorsionDriveRecord options

Notes

This class is still provisional and may be subject to removal and re-design.

Show JSON schema

{
   "title": "TorsionDriveKeywords",
   "description": "TorsionDriveRecord options\n\nNotes\n-----\n* This class is still provisional and may be subject to removal and re-design.",
   "type": "object",
   "properties": {
      "schema_name": {
         "const": "qcschema_torsion_drive_keywords",
         "default": "qcschema_torsion_drive_keywords",
         "description": "The QCSchema specification to which this model conforms.",
         "title": "Schema Name",
         "type": "string"
      },
      "dihedrals": {
         "description": "The list of dihedrals to select for the TorsionDrive operation. Each entry is a tuple of integers of for particle indices.",
         "items": {
            "maxItems": 4,
            "minItems": 4,
            "prefixItems": [
               {
                  "type": "integer"
               },
               {
                  "type": "integer"
               },
               {
                  "type": "integer"
               },
               {
                  "type": "integer"
               }
            ],
            "type": "array"
         },
         "title": "Dihedrals",
         "type": "array"
      },
      "grid_spacing": {
         "description": "List of grid spacing for dihedral scan in degrees. Multiple values will be mapped to each dihedral angle.",
         "items": {
            "type": "integer"
         },
         "title": "Grid Spacing",
         "type": "array"
      },
      "dihedral_ranges": {
         "anyOf": [
            {
               "items": {
                  "maxItems": 2,
                  "minItems": 2,
                  "prefixItems": [
                     {
                        "type": "integer"
                     },
                     {
                        "type": "integer"
                     }
                  ],
                  "type": "array"
               },
               "type": "array"
            },
            {
               "type": "null"
            }
         ],
         "default": null,
         "description": "A list of dihedral range limits as a pair (lower, upper). Each range corresponds to the dihedrals in input.",
         "title": "Dihedral Ranges"
      },
      "energy_decrease_thresh": {
         "anyOf": [
            {
               "type": "number"
            },
            {
               "type": "null"
            }
         ],
         "default": null,
         "description": "The threshold of the smallest energy decrease amount to trigger activating optimizations from grid point.",
         "title": "Energy Decrease Thresh"
      },
      "energy_upper_limit": {
         "anyOf": [
            {
               "type": "number"
            },
            {
               "type": "null"
            }
         ],
         "default": null,
         "description": "The threshold if the energy of a grid point that is higher than the current global minimum, to start new optimizations, in unit of a.u. I.e. if energy_upper_limit = 0.05, current global minimum energy is -9.9 , then a new task starting with energy -9.8 will be skipped.",
         "title": "Energy Upper Limit"
      }
   },
   "additionalProperties": false,
   "required": [
      "dihedrals",
      "grid_spacing"
   ]
}

Fields:

dihedral_ranges (List[Tuple[int, int]] | None)
dihedrals (List[Tuple[int, int, int, int]])
energy_decrease_thresh (float | None)
energy_upper_limit (float | None)
grid_spacing (List[int])
schema_name (Literal['qcschema_torsion_drive_keywords'])

field dihedral_ranges: List[Tuple[int, int]] | None = None: A list of dihedral range limits as a pair (lower, upper). Each range corresponds to the dihedrals in input.

field dihedrals: List[Tuple[int, int, int, int]] [Required]: The list of dihedrals to select for the TorsionDrive operation. Each entry is a tuple of integers of for particle indices.

field energy_decrease_thresh: float | None = None: The threshold of the smallest energy decrease amount to trigger activating optimizations from grid point.

field energy_upper_limit: float | None = None: The threshold if the energy of a grid point that is higher than the current global minimum, to start new optimizations, in unit of a.u. I.e. if energy_upper_limit = 0.05, current global minimum energy is -9.9 , then a new task starting with energy -9.8 will be skipped.

field grid_spacing: List[int] [Required]: List of grid spacing for dihedral scan in degrees. Multiple values will be mapped to each dihedral angle.

field schema_name: Literal['qcschema_torsion_drive_keywords'] = 'qcschema_torsion_drive_keywords': The QCSchema specification to which this model conforms.