Running molecular simulations in the cloud can be an efficient way to access high-performance computing resources, but staying organized and in control of your calculations is another matter entirely. If you’ve ever struggled to manage multiple job states, find your simulation results, or wonder what happened after clicking ‘Launch’, this post is for you.
Fortunately, SAMSON includes a Job Manager specifically designed to help molecular modelers monitor and manage their simulations in the cloud—whether you’re working with AlphaFold, BioNeMo, or GROMACS.
The Dashboard for Your Cloud Simulations
The Job Manager gives you a central location to track everything you’ve launched in the cloud. You can access it easily from within SAMSON by navigating to Interface > Job manager or by pressing Ctrl+6 (or Cmd+6 on macOS).
What You Can Do in the Job Manager
Once inside, you’ll see all your running and past jobs. The capabilities include:
- Creating jobs for cloud-capable extensions
- Starting, pausing, or stopping cloud jobs
- Monitoring job progress and retrieving results back into SAMSON
Clicking on a job will display its detailed information on the right side of the window.
Making Notes and Staying Organized
Each job can be renamed and annotated with notes. These changes automatically sync with your SAMSON Connect account, helping you keep track of what you tested, when, and why.
Accessing Your Data—Fast
Need your files locally? Just double-click the job to download all associated files.
A convenient context menu (right-click on a job) gives you quick access to both downloaded files and ones still in the cloud. You can also jump directly to the job’s web view on SAMSON Connect, which is particularly helpful if you’re working across devices or collaborating remotely.
Why It Matters
Most molecular modelers run multiple simulations, often involving many different molecules and parameters. If you’re depending on cloud tools to accelerate your work, keeping track of these jobs becomes critical—not just for reproducibility, but for efficiency and peace of mind. Whether you’re tuning a GROMACS run or rerunning an AlphaFold prediction, SAMSON’s Job Manager offers a clean, unified interface to help you maintain focus on the science rather than the infrastructure.
To learn more, visit the official documentation page.
SAMSON and all SAMSON Extensions are free for non-commercial use. You can download SAMSON at https://www.samson-connect.net.