OneAngstrom – Page 49

Exploring Residue Attributes for Streamlined Molecular Modeling

Molecular modeling often involves working with residues and managing their attributes, whether you're analyzing proteins, nucleic acids, or other biomolecular structures. In this blog post, we delve into the residue attributes available in SAMSON's Node Specification Language (NSL) that can…

Installing an Older Version of SAMSON: A Step-by-Step Guide

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Installing an older version of a software platform can be a challenge, but sometimes it’s necessary for compatibility or workflow reasons. If you’re using SAMSON, the integrative molecular design platform, and need to revert to an older version, we’ve got…

Simplify Molecular Modeling with SAMSON’s Default Color Palettes.

OneAngstrom

When working with molecular models, effectively visualizing complex data is crucial. Color palettes are an essential tool in the molecular modeler’s arsenal, helping to differentiate components, highlight patterns, and effectively communicate scientific insights. But how do you simplify this often…

Avoiding Compatibility Headaches: How To Use Your Own GROMACS Build in SAMSON

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One common challenge faced by many molecular modelers is ensuring reproducibility and compatibility between different simulations, especially when working across teams or reproducing results from published work. Since software like GROMACS evolves rapidly, slight version mismatches can generate inconsistencies in…

When Downloaded Structures Aren’t Ready: Dealing with Missing Atoms and Residues

OneAngstrom

Working with publicly available protein structures can feel like opening a surprise package. Sometimes, it’s all there — chain complete, atoms in place, ready for simulation. More often, though, it’s not. Missing heavy atoms, absent side chains, incomplete backbones, protonation…

Let Your Molecular Animations Breathe: How to Pause with Purpose Using the Stop Animation in SAMSON

OneAngstrom

When crafting molecular animations, timing is everything. Whether you’re presenting a mechanism of action, illustrating a conformational change, or giving a live seminar, controlling the pace of your animation helps your audience absorb complex processes one step at a time.…

Getting more signal from your notes: Use the ‘selected’ attribute efficiently in NSL

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When juggling multiple structures, annotations, and visual states in a molecular project, keeping track of what’s selected and what’s not can quickly become a point of friction. For modelers who use notes to mark hypotheses, highlight anomalies, or trace ideas…

Running GROMACS Simulations on 100 Conformations? Here’s How to Do It in One Go

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If you’ve ever needed to simulate the same molecular system under multiple conformations — for example, in Umbrella Sampling or conformational ensemble simulations — then you probably know how time-consuming it can be to prepare each conformation manually. Good news:…

How to Keep Atoms Still While Everything Else Moves

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In molecular modeling and animation, we often focus on what moves. However, sometimes what doesn’t move is just as important. For molecular modelers who want to control which parts of a molecule are in motion and which remain static, SAMSON…

Need a Previous Version of SAMSON? Here’s How to Install It

OneAngstrom

If you’re working on a scientific project that relies on a specific version of SAMSON for compatibility reasons — perhaps due to an extension that was developed for an older API, or to reproduce simulation results — reinstalling a past…