Author: OneAngstrom

When creating molecular graphics for presentations, publications, or videos, motion plays a key role in storytelling. Whether you’re explaining the binding mechanism of a drug, highlighting a conformational change, or simply making your scene more engaging, well-crafted animations can help…

When working with molecular simulations in GROMACS, one of the recurring challenges is setting up precise and useful index groups — subsets of atoms or residues that play a role in analysis or during simulation (such as being part of…

One of the recurrent frustrations for molecular modelers is producing visuals that truly reflect the physical and chemical nature of the systems being studied. Whether for presentations, publications, or educational content, clear and convincing imagery often requires more than just…

When analyzing molecular dynamics simulations or conformational transitions, it’s often just as important to watch a system evolve backward as forward. Whether you’re trying to study reversible processes, loop trajectories, or create smoother animations for presentations, being able to reverse…

One of the more time-consuming steps when performing umbrella sampling simulations is generating a consistent and well-distributed set of initial conformations along a reaction coordinate. If you’ve done this manually, you probably know the frustration of extracting frames from a…

When presenting molecular systems to colleagues or preparing educational videos, smoothly guiding the viewer’s attention from one region to another can make a big difference. Simply rotating or zooming the camera manually often results in inconsistent motion that distracts rather…

If you’re modeling complex molecular systems and integrating Python tools into your research, chances are you’ve spent time juggling environments, dependencies, and command-line installations. Switching between SAMSON and external terminals to install or troubleshoot packages can become distracting, especially when…

When working with complex molecular systems, making small local changes—like adjusting the geometry of an active site or repositioning a functional group—often doesn’t require a full minimization of the entire molecule. In fact, minimizing the whole structure can be counterproductive,…

If you work with materials modeling, you’re likely familiar with the importance of structural defects in crystals. Even a small deviation from perfect periodicity can drastically influence a material’s properties—electrical, thermal, mechanical. But spotting and visualizing these imperfections with the…

Working with complex molecular systems often starts with a simple question: how do I select only what I need? Whether it’s isolating ligands, ions, or protein residues, efficient selection is one of the key steps in molecular modeling workflows —…