Atomic Constraints Dialog Box
Set Cartesian coordinate or torsional constraints on selected atoms, so that the atoms or torsions remain at the current values of the constrained coordinates. Each Cartesian coordinate (x, y, or z) can be constrained separately for each atom.
To open this dialog box, click the Atomic Constraints button in the Quantum ESPRESSO Calculations Panel, Effective Screening Medium Calculations Panel, Nudged Elastic Band Calculations Panel, Adsorption Energy Calculations Panel, or Defect Setup Calculations Panel.
- Features
- Additional Resources
Atomic Constraints Dialog Box Features
- Type option menu
- Add Workspace Selection button
- Pick atoms in Workspace option
- Pick torsion in Workspace option
- Constraint table
- Delete and Delete All buttons
- Type option menu
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Choose the type of constraint from this option menu. You can constrain x, y, and z coordinates together (Cartesian - XYZ) or separately (Cartesian - X, Cartesian - Y, Cartesian - Z), and you can constrain torsions (Torsion). The choice you make from this menu applies to all atoms or torsions that you pick to constrain subsequently, until you make a new choice from this menu.
- Add Workspace Selection button
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Constrain the atoms that are selected in the Workspace, applying the constraint chosen from the Type option menu. Not applicable to torsional constraints.
- Pick atoms in Workspace option
- Pick torsion in Workspace option
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Select this option to pick atoms or torsions in the Workspace to constrain, applying the constraint chosen from the Type option menu. For each torsion, pick four atoms in the order required to define a torsion.
- Constraint table
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Lists the constrained atoms with the constraint type. You can select multiple columns to delete the constraints.
- Delete and Delete All buttons
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Delete the constraints that are selected in the table, or delete all constraints.