If you’ve ever tried to prepare multiple protein structures for simulations or drug screening, you already know the struggle: inconsistent files, missing atoms, alternate locations, unwanted water molecules and ligands. Doing this manually for each structure is both tedious and…

When working with complex molecular systems, selecting specific parts of a structure can quickly become tedious—especially when using traditional selection tools or manual inspection. Whether you’re preparing a simulation, cleaning a structure, or analyzing binding sites, precise and efficient selection…

Preparing and running molecular dynamics (MD) simulations locally often requires significant setup: installing packages, managing dependencies, compiling code, setting up GPUs and CPUs, and more. For many molecular modelers, this overhead is frustrating—especially when it takes more time to set…

When working on complex molecular models, one recurring challenge is managing the visual navigation across different regions of interest. Whether you’re alternating between atomic-scale details and global structure overviews, or inspecting interactions from different angles, jumping around in 3D space…

Molecular modelers often rely on precise control over their simulation environments — for reasons ranging from reproducibility to compatibility with previous work or external tools. One recurring issue is being forced to use a default GROMACS version bundled within software,…

For many molecular modelers, running large-scale GROMACS simulations is limited by local computing power. Long simulations, memory-heavy systems, or multiple production runs for enhanced sampling can all push the limits of a typical workstation. Cloud computing has emerged as a…

When preparing molecular simulations in GROMACS, one common need among computational researchers is the ability to define precise groups of atoms or residues—whether for analysis, distance restraints, pull groups, or umbrella sampling setups. While GROMACS offers native tools like gmx…

If you’re working with molecular dynamics simulations, chances are you’ve used GROMACS, a powerful and widely used MD engine. SAMSON’s GROMACS Wizard makes it easy to run GROMACS computations, both locally and in the cloud. But what if you need…

Running a molecular dynamics (MD) simulation is only half the story. For many molecular modelers, the real challenge comes after: importing the results, making sense of them, and preparing overview plots to check simulation health or communicate findings. If you’ve…