If you’re a molecular modeler, you’ve likely faced the challenge of setting up GROMACS for simulations. Whether it’s compiling from source to meet system-specific needs or battling dependency chains, this step can slow your workflow before any actual research begins. Fortunately, there’s now a more streamlined alternative.
The GROMACS Wizard Extension for SAMSON offers a straightforward solution for running GROMACS simulations without tedious setup. With this extension, GROMACS—pre-compiled and ready to go—is integrated directly into SAMSON. That means no manual compiling, no painful configuration files, and no wasting time hunting down missing dependencies. Just simulations, faster.
How It Works
Once you sign in to your SAMSON Connect account, you can install the GROMACS Wizard Extension in a single click by visiting the extension page:
The next time you open SAMSON, the extension will be automatically downloaded and installed. No need to configure paths or worry about compatibility issues. It just works—on Windows, MacOS, and Linux.
Why This Matters
Installing scientific software can be a barrier, especially for new users or teaching environments. Shipping with GROMACS 2021.3, the extension allows you to run standard molecular dynamics workflows right out of the box. Whether you’re setting up a solvation box or performing umbrella sampling, the tools are immediately accessible from SAMSON’s graphical interface.
This approach can be a big time-saver for educators as well. Instead of troubleshooting installations across labs or virtual machines, the full workflow is handled through SAMSON. It’s a more efficient way to get students working directly on meaningful simulations.
Advanced Users Welcome Too
If you’ve built a custom version of GROMACS tailored to your hardware—perhaps optimized for GPU acceleration—you can still tell the GROMACS Wizard to use your local installation. That means power users aren’t locked in either. The extension provides flexibility where it’s needed most.
How to Check It’s Installed
You can confirm whether the extension was successfully added using any of the following methods:
- Go to Home > Apps > Biology in SAMSON
- Check Interface > Preferences > Updates > SAMSON Extensions
- Visit User > My Extensions at SAMSON Connect
With minimal effort, you go from a blank SAMSON install to a running GROMACS simulation environment. If avoiding installation pitfalls sounds helpful, this utility deserves a closer look.
To learn more, visit the full tutorial:
https://documentation.samson-connect.net/tutorials/gromacs-wizard/
SAMSON and all SAMSON Extensions are free for non-commercial use. You can get SAMSON from https://www.samson-connect.net.