Quickly Isolate Visible or Hidden Representations in SAMSON

When working on complex molecular systems in SAMSON, it’s common to generate multiple visual representations—such as surface views, ball-and-stick models, or ribbon diagrams—to highlight different structural features. But in large documents with many visual nodes, it quickly becomes difficult to…

Creating Custom GROMACS Index Groups Without the Headaches

When working with molecular dynamics simulations in GROMACS, one common challenge is defining atomic groups for analysis, restraints, or pull codes. By default, GROMACS generates some standard index groups (like Protein, Water, or Ion) automatically. But what if you need…

How to Correctly Define a Simulation Box for COM Pulling

When preparing molecular dynamics simulations that involve center-of-mass (COM) pulling — such as separating chains in a protein complex — one of the most common sources of error is the incorrect definition of the simulation box. The consequences? Unexpected interactions…