Molecular modelers often want fine-grain control over atom group selections when preparing systems for molecular dynamics simulations. Whether you’re planning to apply umbrella sampling, pulling simulations, or compute specific interactions, you may need to define custom index groups. Although GROMACS…
Chemists, materials scientists, and molecular modelers often need to inspect atomic-level structures along specific crystallographic directions. Have you ever struggled with visualizing the atomic arrangement of crystals in a certain orientation, especially when exploring properties like anisotropy? Fortunately, SAMSON’s Crystal…
One common challenge in molecular modeling is selectively optimizing only certain parts of a molecular structure while leaving the rest untouched. This becomes particularly relevant when working on large biomolecules, designing ligands, or when assessing localized conformational changes. Minimizing an…
Manually configuring a protein docking setup can be tedious and error-prone, especially when dealing with complex biomolecular structures. One common difficulty for molecular modelers is quickly and accurately preparing a system for docking simulations while minimizing preprocessing time. Fortunately, SAMSON…
In molecular modeling, one persistent challenge is effectively conveying how structures transiently appear and disappear during processes like docking, folding, or dynamic transformations. Researchers often want to emphasize certain regions of a molecular system momentarily — perhaps to draw attention…
