Running complex simulations like protein folding predictions with AlphaFold or molecular dynamics in GROMACS is increasingly accessible thanks to cloud computing. Yet, managing cloud-based jobs efficiently is still a challenge for many molecular modelers: Where did that protein structure prediction go? Is this MD simulation still running? How do I retrieve the results?
This is exactly where the Job Manager in SAMSON can help. Whether you’re running small tests or intensive cloud tasks, the Job Manager gives you centralized control over cloud computations, right inside your modeling environment.
Why is a Job Manager useful?
As molecular modelers rely more on remote computing resources—whether to harness the power of GPUs or to free up local machines—having a simple way to monitor and organize jobs becomes essential. The SAMSON Job Manager offers a visual interface to:
- Launch jobs to cloud services (like AlphaFold, BioNeMo, or GROMACS).
- Control their execution—start, pause, and stop jobs.
- Track progress and status of jobs in real time.
- Download results and attach notes for future reference.
Accessing the Job Manager
To open the Job Manager, go to Interface > Job manager inside SAMSON. Once it’s up, you’ll see each job listed along with its status and available actions.
Monitor and Interact with Jobs
Clicking on any job in the list reveals its details on the right-hand side panel. Here you can:
- Rename the job to something more memorable.
- Add notes about the job (e.g., simulation parameters, hypothesis tested).
- These are synced automatically with your SAMSON Connect account.
Recovering Your Results
Once the job is complete, you can simply double-click it to download all related files to your machine. This seamless action saves time and ensures results are never lost.
A Helpful Context Menu
Right-clicking on a job opens the context menu where you get quick access to:
- Files stored locally and in the cloud.
- The job’s page on SAMSON Connect.
This makes it convenient to revisit results or share them with collaborators via cloud links.
Collaborate and Share with SAMSON Connect
All your cloud jobs are also listed on SAMSON Connect. You can set permissions and share your jobs with colleagues, making remote collaboration easy and organized.
If you’ve been managing simulations using scattered scripts, folders, and emails, the SAMSON Job Manager consolidates everything in one clean, intuitive interface. Start your jobs, track them conveniently, download the results directly into SAMSON, and keep detailed notes attached to every job—all from one place.
Learn more from the original documentation page here.
SAMSON and all SAMSON Extensions are free for non-commercial use. You can get SAMSON at https://www.samson-connect.net.