Author: OneAngstrom

Extracting a consistent set of initial conformations for Umbrella Sampling is a familiar challenge for molecular modelers. You typically need to split a trajectory, select frames at appropriate intervals along a reaction coordinate, and manually sort everything for batch simulations.…

When setting up a molecular simulation, one common obstacle is deciding what to remove from crystal structures—and what to keep. Water molecules, in particular, can be a source of confusion. While loosely bound crystal waters are typically removed before simulation,…

Molecular modeling can be challenging—not because the science isn’t exciting, but because complex tools often come with steep learning curves. You may install a powerful platform like SAMSON and still struggle with getting started: Where do you build structures? How…

Protein docking simulations can be time-consuming, especially when exploring large conformational spaces. If you are using the Hex Extension in SAMSON for docking protein structures, there is a practical technique that can streamline your search: restricting the docking domain using…

When presenting molecular simulations or structural changes, clarity matters. Overlapping structures, cluttered visual outputs, and abrupt transitions can confuse viewers or obscure what you intend to show. A common pain point for researchers and educators in molecular modeling is how…

For many molecular modelers, picking up a new platform often comes with a sense of hesitation. Even with well-documented software like SAMSON, the shift in interface and workflows can slow down your research or make it harder to evaluate whether…

When setting up molecular simulations, one common pain point for many researchers is the need for finer control over atom groups used in analysis or simulation inputs. While GROMACS provides standard index groups like protein, water, or ions by default,…

One of the subtle but most impactful challenges in molecular modeling is conveying depth and spatial relationships in complex structures. When presenting or analyzing molecular scenes, especially dense ones involving proteins or assemblies, it can be hard to read the…