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For molecular modelers, the flexibility to choose specific software versions for simulations can be critical, especially when reproducibility and system compatibility come into play. If you’re using SAMSON’s GROMACS Wizard, you’ll be glad to know that switching to a custom…

When preparing coarse-grained (CG) molecular systems for simulations, ensuring proper solvation can be one of the trickiest yet most critical steps. Solvent configuration directly impacts the accuracy and stability of molecular dynamics (MD) simulations, especially for coarse-grained models like those…

Molecular modelers often face the challenge of exporting atomic trajectories to analyze reaction coordinates, evaluate free energy changes, or visualize molecular pathways. SAMSON’s Export Along Paths extension simplifies this process, enabling users to export atomic coordinates along defined paths. This…

Finding accurate ligand unbinding pathways is an essential task for molecular modelers and drug designers. But achieving precision in capturing these pathways often hinges on the proper setup of the sampling box: a crucial step in optimizing your simulations. This…

One of the most time-consuming challenges molecular modelers face is managing complex computational workflows. Whether it’s protein structure prediction, molecular dynamics simulations, or advanced tasks like utilizing NVIDIA BioNeMo, staying on top of your calculations can be daunting. SAMSON offers…

If you’ve ever worked on molecular modeling, you’ve likely encountered files in dozens of different formats, each containing vital structures, simulations, or even animations. Managing these formats across different tools can feel overwhelming. That’s where SAMSON comes in—providing a unified…

Working on molecular modeling often involves showcasing dynamic behaviors, which can require specific elements of your model to remain fixed while others are animated. This is particularly critical when trying to preserve structural integrity or emphasize certain dynamics within a…

Visualizing complex molecular systems effectively and efficiently is a common challenge for molecular modelers. Whether you are working with proteins, ligands, or other molecular components, finding the right combination of representations, color schemes, and additional actions can be both time-consuming…