Constrained Atoms Panel
The Constrained Atoms panel is used to specify a set of atoms to be harmonically restrained during a molecular mechanics calculation. Such atoms are referred to as "constrained" atoms to distinguish them from "frozen" (completely fixed) atoms. The strength of the harmonic constraining force can be changed.
To open this panel, click Constrained Atoms in the MM Constraints tab of the QSite panel.
- Features
- Additional Resources
Constrained Atoms Panel Features
- Constrained atoms list
- Constraining force text box
- Define constrained atoms picking controls
- Markers option
- Delete button
- Delete All button
- Constrained atoms list
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The upper part of the panel displays the list of atom numbers that have been selected to be constrained (restrained with a harmonic potential). The currently selected atom is highlighted.
- Constraining force text box
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This text box sets the value of the harmonic restraint force constant applied to the selected constrained atoms. The same force constant is used for all atoms. The default is 25.00 kcal/(Å2 mol).
- Define constrained atoms picking controls
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In this section you can specify atoms to be constrained using the standard picking controls.
- Markers
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The Markers option is selected by default. The atoms to be constrained are marked with a brown cross and a "spring" icon in the Workspace display. The currently selected constrained atom marker is colored turquoise. To hide markers, deselect the option.
- Delete
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Click this button to remove the currently selected constrained atom from the constrained atoms list.
- Delete All
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Click this button to remove all currently defined constrained atoms from the constrained atoms list.