Molecular modeling workflows often involve selecting and working with different structural components of a system, such as ligands, receptors, or water molecules. Navigating between these components can be tedious without an efficient organization system. Enter Quick Groups — a feature in SAMSON designed to make frequent selection management effortless and seamless.
What Are Quick Groups?
Quick Groups are temporary, unnamed group selections that streamline your interactions within a project. By saving your selections (e.g., specific atoms, residues, or molecules) into these groups, you can quickly recall and toggle between them. This feature is especially useful for workflows that involve extensive design iterations, comparative analysis, or complex structural hierarchies.
Quick Groups are conveniently accessible in the lower section of the Document View, and they can be assigned or recalled using mouse operations or keyboard shortcuts, offering a level of flexibility akin to managing control groups in strategy games.
Using Quick Groups in Your Workflow
Here’s how you can integrate Quick Groups into your workflow when working in SAMSON.
Assigning Quick Groups
- Make a selection — for example, you can select a region of interest in your molecular system (e.g., atoms, residues, or entire molecular components).
- Assign the selection to a Quick Group:
- Mouse method: Hover over an unused Quick Group slot in the Document View and press Shift + click.
- Keyboard method: Press Shift + the number corresponding to the desired Quick Group (e.g., Shift + 2).
You can create up to 10 Quick Groups, indexed from 1 to 10. These groups can be cleared or reassigned at any time, allowing for iterative design flexibility.
Switching Between Quick Groups
Once your selections are assigned to Quick Groups:
- Press the corresponding number key (e.g., 1, 2, etc.) to immediately switch the selection to its respective Quick Group.
- Double-press a number key to zoom in on the selection assigned to that group.
- Alternatively, click directly on the Quick Group icons in the Document View.
This feature simplifies toggling and zooming between areas of interest, allowing you to focus on specific components of your model without repetitive scrolling or re-selecting.
Example Workflow
Quick Groups can enhance your molecular modeling by organizing selections for repeated or comparative tasks. Here’s an example:
- Select your ligand and assign it to Quick Group 1.
- Select your receptor and assign it to Quick Group 2.
- Select water molecules and assign them to Quick Group 3.
- Easily switch between these groups using the numeric keys (1, 2, 3), apply visualization styles, or perform specific operations on them.
By saving selections as Quick Groups, you not only speed up your modeling tasks but also reduce the likelihood of missing critical components during analysis or editing.
Learn More About Quick Groups
Quick Groups provide an intuitive way to manage and recall selections, eliminating unnecessary repetition in your molecular modeling project. They’re ideal for anyone looking to save time while performing detailed structural analysis or creating molecular designs.
To learn more about Quick Groups and other powerful selection tools in SAMSON, visit the official documentation.
Note: SAMSON and all SAMSON Extensions are free for non-commercial use. Download SAMSON at www.samson-connect.net.