SAMSON Blog – Page 348

Quick Adjustments, Big Impact: Customizing GROMACS Parameters in SAMSON

Running molecular dynamics simulations often involves fine-tuning a complex set of parameters. Whether you’re optimizing for performance or adapting to a specific research protocol, manually editing a GROMACS .mdp file can be tedious and error-prone—especially when trying to track which…

Filtering Conformations by Atom Count in SAMSON

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When working with molecular conformations, size matters — especially when you’re exploring large datasets or designing simulations with molecules of specific complexity. If you’re a molecular modeler using SAMSON, selecting conformations based on the number of atoms can help you…

Finding Your View: A Practical Guide to SAMSON’s Camera Attributes

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When working with complex molecular systems in SAMSON, one common source of frustration is trying to efficiently manage and return to specific viewpoints. Whether you’re preparing publication-ready visualizations or comparing structural motifs across different conformations, being able to name, select,…

Avoiding Compatibility Headaches: Understanding SAMSON’s Versioning Scheme

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When working on complex molecular modeling projects, maintaining compatibility across different software versions can become a real challenge—especially when collaboration is involved. Files that work on one computer may refuse to open on another due to subtle version mismatches. This…

Same or unique box sizes? A practical look at periodic box setup for batch MD in SAMSON

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When preparing a molecular dynamics (MD) simulation, defining the periodic box correctly ensures accuracy and stability in the results. But what happens when you’re not just simulating one structure, but a whole batch of conformations? Should each snapshot have a…

Avoid Common Docking Issues: Preparing Ligands Properly in SAMSON

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One commonly overlooked yet crucial step in molecular docking studies is ligand preparation. 🧪 Docking algorithms like AutoDock Vina assume that ligands are clean, chemically sensible, and ready to interact with the target. Unfortunately, that’s not always the case —…

Quickly Hide or Show Animations in SAMSON Without Clicking Around

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In molecular modeling, especially when working with complex systems or animations, user interfaces packed with many nodes can quickly become overwhelming. It’s sometimes surprisingly hard to focus on what really matters—perhaps a specific ligand interaction or a folding mechanism—when multiple…

Position Restraints During NPT Equilibration: What They Are and Why They Matter

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When preparing a molecular system for simulation, understanding the role of position restraints during the NPT (constant pressure and temperature) equilibration phase can save you time—and help you avoid unexpected behavior in your trajectories. This post walks you through how…

How to Choose the Right Color Palette for Molecular Data in SAMSON

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Choosing the right color palette when visualizing molecular structures can have a significant impact on how data is interpreted, especially when dealing with large biomolecules or complex simulation results. With SAMSON, molecular modelers can apply and customize color palettes to…

Add or Delete Atoms While Simulating with UFF in SAMSON

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Molecular modeling workflows often require adjusting structures on the fly—whether to simulate mutations, adjust conformations, or test stability under structural modifications. But in many modeling tools, adding or removing atoms mid-simulation means having to restart the entire setup. This can…