Molecular modeling often involves complex systems where one mistake in editing can lead to wasted time or disrupted workflows. As a molecular modeler, have you ever wished for a stress-free way to safely experiment, knowing you can go back anytime? SAMSON’s History feature could be the solution you need.
The History section in SAMSON allows users to undo and redo changes, empowering you to explore, test, and refine your models within a controlled and reversible environment. If you’ve ever been hesitant to try something on your molecular structure for fear of making an irreversible change, this feature will come as a relief.
What makes History useful for molecular modelers?
In SAMSON, any modifications you make (like adjusting geometries, moving structures, or altering node properties) are tracked in a chronological history. This gives you the freedom to explore designs without the fear of permanently losing a previous state. Problems like accidentally moving atoms out of alignment, changing critical properties, or unintended large-scale edits can be remedied in seconds.
For example, suppose you are testing the bond angles in a molecular enzyme. If a modification doesn’t achieve your goals or disrupts the overall geometry, you can easily undo to return to a stable point. Conversely, if you decide the change was actually beneficial, redo restores it!
How does it work?
Using SAMSON’s History system is intuitive. Whenever a change happens, it’s recorded as a step in the document history. Here’s what you can do:
- Undo: Step back through modifications to revert changes in reverse chronological order.
- Redo: Move forward again through your change history, reapplying modifications.
This flexible system is ideal for trial-and-error workflows, particularly for modelers experimenting with conformations or testing multiple configurations.
When should you use it?
History in SAMSON is a powerful tool whenever you need iterative exploration or want to test hypotheses with minimal risk. Use it in workflows like:
- Geometry adjustments: Experiment with bond lengths, angles, and dihedrals without worrying about losing your earlier setup.
- Editing properties: Safely adjust node-specific properties and reverse any unintended changes.
- Structure exploration: Freely try alternative configurations or changes to molecular topologies with the ability to undo any disruptions.
How do you get started?
If you’re new to this feature, check out the History: Undo and redo section of SAMSON’s documentation to learn how to confidently use the undo and redo commands. Whether you’re a beginner or an experienced modeler, mastering this functionality will streamline your process and save you time.
Explore the full documentation at Work with structures to learn how integrated workflows like History enrich your modeling experience.
SAMSON and all SAMSON Extensions are free for non-commercial use. You can download SAMSON at https://www.samson-connect.net.