Author: OneAngstrom

For molecular modelers, the ability to effectively analyze and interpret the shapes of molecular trajectories is crucial, especially when studying complex biochemical processes or designing new molecules. However, traditional shape descriptors like asphericity or radius of gyration might not always…

For molecular modelers, efficiently analyzing and generating variations of molecular structures can often be a time-intensive task. Highlighting specific parts of a molecule to explore substitutions or modifications can dramatically accelerate workflows for tasks such as structure optimization or molecular…

If you’re a molecular modeler working with GROMACS, chances are you’ve encountered scenarios where the default index groups provided during simulations are insufficient for your project. Whether you’re looking to define pull groups, isolate specific residues, or streamline post-simulation analyses,…

Molecular modeling requires a diverse set of tools to design, simulate, and analyze molecular systems effectively. For many researchers, switching between different software programs or handling external workflows can be time-intensive and prone to errors. This is where SAMSON Apps…

Defects in molecular structures often play a crucial role in determining material properties. Understanding and visualizing these defects is an important step for many molecular modelers working on nanostructures, materials, and more. Today, we will explore how to effectively simulate…

Molecular modelers often need to create visually compelling and informative representations of complex molecular systems. This can involve customizing multiple parameters like visual representations and color schemes—a time-intensive process. Luckily, SAMSON offers a solution: Visual Presets. They allow users to…

Setting up molecular simulations can be a challenging task, but SAMSON’s Universal Force Field (UFF) interaction model introduces an efficient and user-friendly way to bridge complex molecular mechanics and intuitive modeling. If you’ve ever struggled with setting bonds, atom types,…

For molecular modelers, nanotechnology enthusiasts, or materials scientists, customizable carbon nanotube (CNT) models are a must-have. But creating these complex structures can be a frustrating challenge if you’re working without intuitive tools. What if you could build single-walled or multi-walled…