Author: OneAngstrom

In molecular modeling, identifying realistic transition paths between conformational states is often essential—whether you’re exploring ligand unbinding, folding pathways, or chemical reaction mechanisms. Yet, even with tools that generate trajectories, like linear interpolation or sampling-based methods, the paths can be…

When crafting molecular animations—whether for a research talk, a publication, or a classroom—visual clarity plays a major role. Still, one detail that’s easy to overlook is the transition between visual scenes, especially when presenting sequences with completely different molecular representations,…

Running molecular dynamics (MD) simulations with GROMACS can be resource-intensive, particularly when working with large systems or long time scales. If you’ve ever been limited by computational power on your local machine — or had to abandon simulations partway through…

When you’re building molecular structures from scratch, particularly for custom molecules or intermediates, the process often starts with adding atoms one by one. In SAMSON, there are two primary ways to do this — and both offer distinct benefits depending…

When creating molecular animations, one recurring challenge is controlling viewer focus. Things move fast—sometimes too fast. You might be trying to highlight a conformational change, emphasize a binding event, or pause at a molecular interaction that deserves more attention before…

Creating and managing index groups in GROMACS can be tedious, especially when working with large biomolecular systems. Whether you’re setting up pulling groups, defining restraints, or preparing simulations, it often requires command-line scripts or careful hand-editing of selections. Fortunately, there’s…

After running molecular dynamics simulations, especially in tools like the GROMACS Wizard in SAMSON, a common question arises: What exactly should I import from my simulation? This may seem like a simple decision, but it can impact your analysis workflow…

Aligning molecular structures can be a repetitive task in molecular modeling, especially when working with multiple structures or preparing publications and interactive presentations. Minor misalignments can have a noticeable impact on how data is interpreted. But if you’re using SAMSON,…