Author: OneAngstrom

One of the recurring challenges in molecular modeling is evaluating how different conformations of a single molecular system behave under identical simulation conditions. Whether you’re performing Umbrella Sampling or exploring conformational variability, setting up individual simulations for each structure can…

When analyzing complex molecular systems, it is often necessary to track the movement of a specific group of atoms—perhaps a binding site, a ligand, or a key structural motif—during a simulation trajectory. However, rotating and translating the camera manually to…

When preparing molecular animations for presentations or publications, timing is everything. A common challenge in molecular modeling is making important molecules or structural elements appear exactly when they become relevant—without fading effects or complex scripting. If you’ve ever struggled with…

When working on complex molecular systems, it’s common to want to optimize the geometry of just one molecule without affecting the rest of the scene. But doing this selectively — without unintentionally altering neighboring structures — can be tricky. SAMSON…

Molecular modelers often need to analyze conformational transitions, loop back through molecular motions, or visualize symmetry in paths taken by atoms or groups in simulations. While viewing trajectories forward is standard, playing them in reverse can be surprisingly valuable: it…

If you’ve ever felt limited by default index groups when running GROMACS simulations, you’re not alone. Often, researchers require more flexibility to isolate and analyze specific parts of a system—say, alpha helices, or a specific chain of interest. Manually creating…

When working with molecular simulations in GROMACS, little is more frustrating than realizing — mid-way through equilibration — that you forgot to define a group of atoms you need for a specific analysis or biasing method. And while GROMACS automatically…

When preparing molecules for a simulation or cleaning up a structure after import, every molecular modeler eventually runs into the challenge of geometry optimization. Some methods are effective but slow, especially when dealing with systems undergoing large-scale collective motions. That’s…