One of the most frequent pain points for molecular modelers is the need to quickly navigate between different selections in large and complex molecular structures. Whether you’re analyzing ligands, receptors, or residues, repeatedly selecting the same groups of nodes can be tedious and time-consuming. Fortunately, SAMSON provides an elegant solution: Quick Groups.
Quick Groups are a game-changer for molecular workflows. They enable you to save up to ten temporary, unnamed groups that you can rapidly access and switch between. This makes managing and comparing different regions of interest faster and far more intuitive. Here’s how Quick Groups can enhance your molecular design process:
Key Features of Quick Groups
Quick Groups allow for seamless toggling between selections and are particularly useful for:
- Retrieving and focusing on remembered structural components.
- Analyzing or designing intricate molecular systems.
- Applying different visual models or transformations to specific parts of a structure.
- Navigating between selections during molecular simulations or tutorials.
The Quick Groups function is built into the bottom section of the Document view within SAMSON. Even better, you can access them via simple keyboard shortcuts (1, 2, …). By pressing these keys, you can instantly reselect or zoom to your saved groups, enabling a workflow akin to control groups commonly used in strategy games.
How to Assign Quick Groups
- Make a selection (e.g., atoms, residues, or molecules).
- Assign the selection to a Quick Group:
- Mouse Method: Hover over a Quick Group slot in the Document view and press Shift + Click.
- Keyboard Method: Press Shift + the desired number key (e.g., Shift + 2 for Quick Group 2).
- You can redefine a group at any time by repeating the process.
With up to ten assignable Quick Groups, you can easily organize and iterate through your molecular workflow. Groups can be cleared, reassigned, or adjusted without disrupting your modeling process.
Switching and Navigating Quick Groups
Once you’ve assigned groups, navigating between them is incredibly straightforward:
- Press 1, 2, etc., to reselect the corresponding group.
- Click on the Quick Group icons directly in the Document View.
- To zoom into a group’s selection, double-press the number key (e.g., press 1 twice to center on group 1).
These features streamline tasks like toggling between ligands, receptors, and water molecules, or between different visualizations, without losing focus on specific structural elements.
Example Workflow
Here’s a practical example that highlights the utility of Quick Groups:
- Select the ligand and assign it to Quick Group 1.
- Select the receptor and assign it to Quick Group 2.
- Select water molecules and assign them to Quick Group 3.
- Use 1, 2, and 3 keys to toggle between these selections effortlessly.
- Apply unique visualizations or transformations to each group to enhance your analysis.
This workflow allows you to save time while maintaining clarity in your work, making it ideal for handling complex systems or preparing dynamic tutorials.
Learn More
Quick Groups are just one of the many tools in SAMSON designed to simplify molecular modeling. To dive deeper, visit the official documentation for more detailed explanations and examples.
*Note: SAMSON and all SAMSON Extensions are free for non-commercial use. You can download SAMSON at https://www.samson-connect.net.