Using Your Own GROMACS in SAMSON Wizard: Why and How

Many molecular modelers rely on the GROMACS engine for performing complex molecular dynamics simulations. While using the default versions bundled with visualization platforms is convenient, there are valid reasons to switch to a custom GROMACS version for local jobs. Whether…

Adding a Lipid Layer Around a Protein without Headaches

Setting up lipid membranes around proteins can be a time-consuming and error-prone task in molecular modeling workflows. If you’ve ever tried to manually create lipid bilayers and fit them around membrane proteins, you know how tricky it can get—from orientation…

FASTA in, Structure out: Using AlphaFold-2 in SAMSON

Many molecular modelers face a common challenge: how to obtain reliable 3D structures for proteins when experimental data isn’t available. Whether you’re trying to model a newly discovered sequence or understand domain interactions, structure prediction is your go-to route. Fortunately,…

A Simple Way to Stay Organized When Modeling Molecules

If you’ve worked on large or multi-step molecular modeling projects, you’ve probably faced the challenge of managing complex structures, reference files, scripts, and various annotations — all within a single workspace. Managing molecular data can quickly become overwhelming when everything…