Managing molecular simulations across local and cloud environments can be challenging. Files scattered between machines, incomplete calculations, and difficulty tracking progress are common issues many molecular modelers face. Fortunately, SAMSON’s Job Manager offers a unified interface to address these concerns.
Whether you’re predicting protein structures with AlphaFold or running molecular dynamics simulations with GROMACS, SAMSON supports cloud-based jobs which can be monitored and managed directly through its Job Manager.
Accessing the Job Manager
To open the Job Manager in SAMSON, go to Interface > Job Manager. You can also use keyboard shortcuts: Ctrl + 6 on Windows/Linux or Cmd + 6 on macOS.
What You Can Do with It
Once you’re working in the Job Manager, here’s what you can do:
- Create cloud jobs for any extension that supports it (e.g., AlphaFold, GROMACS, BioNeMo).
- Start, pause, or stop jobs with a few clicks.
- View progress and results in real time and retrieve them directly into your SAMSON workspace.
Exploring Job Details
Click on any ongoing or completed job to view its details in the panel on the right side of the Job Manager:
This view provides information about the job status, computing engine used, and any output-related notes you’ve added.
Customizing and Organizing Jobs
Organize your simulation data efficiently by renaming jobs and inserting notes. These annotations are synced with your SAMSON Connect account, making it easier to keep research reproducible and shareable:
Downloading Results with Ease
Need to work offline or analyze results locally with another tool? Simply double-click on any job to download all associated files:
Job Context Menu
The context menu gives quick access to:
- Local files (already downloaded)
- Remote files (stored in the cloud)
- Web view of your job via SAMSON Connect
Why This Matters
Cloud-based simulations remove the need for powerful local hardware and often complete faster. But without proper management, they risk becoming a black box. SAMSON’s Job Manager brings clarity and control to the process, allowing for more confidence in reproducibility and easier collaboration with colleagues.
To learn more about how to manage and monitor your cloud jobs in SAMSON, visit the full documentation here.
SAMSON and all SAMSON Extensions are free for non-commercial use. You can download the platform at https://www.samson-connect.net.