Running molecular simulations can be incredibly resource-intensive. If you’re working with large systems, you might have faced the frustrating reality: your local machine simply can’t handle it. Or worse, trying to run the simulation slows your entire workflow down. 😓
Fortunately, GROMACS Wizard in SAMSON simplifies running your computations in the cloud—even for demanding molecular systems—letting you stay productive while simulations run remotely. If you’ve never tried launching simulations in the cloud before, this guide will walk you through a key part of the process, focusing on creating the cloud job.
The Challenge: Limited Local Resources
GROMACS simulations—equilibration and molecular dynamics—may involve thousands of atoms and require hours of computation. But not every researcher has access to high-performance local hardware.
That’s where cloud computing becomes a valuable tool. Instead of adjusting your simulations to your computer’s limitations, you can scale resources dynamically with SAMSON’s GROMACS Wizard cloud integration. It’s designed to be accessible to everyone, including students and independent researchers.
Selecting the Right Machine (Without Guesswork)
When launching your GROMACS job in the cloud using SAMSON, an intuitive machine selection dialog helps you choose the right instance for your needs. You’ll see available options including configurations with or without GPUs, performance hints, storage amount and—usefully—the credit cost.
For test runs or tutorials, the recommendation is to start with a basic configuration: 4 vCPUs and no GPU. This slow-but-affordable option is perfect to get a feel for the process without using too many credits.
Confirm, Then Launch
After selecting your preferred setup, a confirmation dialog summarizes everything: the job name, description, expected cost, and how many computing credits you’ve got.
You can still customize job metadata at this point, so make it descriptive—future you will thank you!
What Happens Next
The job then enters an initialization phase, visible via the Job manager. Files are prepped and uploaded to the cloud. You’ll see the job transition through different phases: Initializing, Starting, and Running.
The cloud integration handles everything: no SSH, no complex cloud service setup—just molecular modeling where and when you need it.
Why This Matters
By moving your simulations to the cloud, you free up your machine and avoid limitations due to local hardware. Whether it’s a full production run or a quick equilibration, cloud computing in SAMSON ensures your science doesn’t get stuck because of hardware bottlenecks.
Want to go step-by-step through the full cloud process in GROMACS Wizard? Visit the documentation page.
SAMSON and all SAMSON Extensions are free for non-commercial use. You can get SAMSON at www.samson-connect.net.