For molecular modelers, setting up GROMACS can often be a lengthy and complex process involving multiple dependencies, manual compilation, and configuration. If you’ve ever struggled with installing GROMACS or spent hours resolving compatibility issues, you’re not alone 🎯. Fortunately, SAMSON provides a more seamless way to start using GROMACS — through the GROMACS Wizard Extension.
The GROMACS Wizard is an extension for SAMSON that embeds GROMACS directly into your modeling environment, allowing you to run simulations both locally and in the cloud, without needing to compile or configure GROMACS manually.
Simple Installation in a Few Clicks
To install the GROMACS Wizard Extension, just follow these steps:
- Sign in on the SAMSON Connect platform.
- Visit the extension page: GROMACS Wizard Extension.
- Click to add the extension to your account.
- On your next launch of the SAMSON application, the GROMACS Wizard Extension will be downloaded and installed automatically.
No need to worry about GROMACS builds or libraries — the extension ships with GROMACS 2021.3 by default. Alternatively, if you have a custom build of GROMACS optimized for your system, you can switch to it easily through SAMSON Preferences.
Verifying the Installation
Not sure the installation went through? There are several ways to confirm:
- Check under Home > Apps > Biology in the main toolbar inside SAMSON.
- Open Interface > Preferences > Updates > SAMSON Extensions and search for the GROMACS Wizard in the list.
- Go to User > My Extensions on the SAMSON Connect website.
The process is the same across all major platforms — Windows, Linux, and macOS — making it convenient for researchers and students alike.
Why This Matters
Getting started with molecular dynamics simulations should not be hard. Many users — especially early-stage researchers — encounter friction when learning how to install and configure simulation engines like GROMACS. The GROMACS Wizard Extension solves this pain point by integrating simulation capabilities directly into the modeling workflow inside SAMSON.
It supports system preparation, simulation runs, and visual analysis — all from a unified graphical interface. Whether you’re preparing for NVT/NPT equilibration, performing umbrella sampling experiments, or analyzing PMF, you can streamline your workflow using the extension.
Learn more details and explore the full set of tutorials on the official documentation page: https://documentation.samson-connect.net/tutorials/gromacs-wizard/.
SAMSON and all SAMSON Extensions are free for non-commercial use. You can download SAMSON at https://www.samson-connect.net.