If you’ve ever run long molecular simulations or relied on machine learning models for structure prediction, you know that managing computational jobs—especially remotely—isn’t just a convenience, it’s a necessity. Whether you’re using AlphaFold, NVIDIA BioNeMo models, or GROMACS simulations through the SAMSON platform, managing your cloud-based workflows efficiently can save time and reduce errors.
This is where the Job Manager in the SAMSON interface comes in. If you’re new to using cloud computing in molecular modeling or simply want to better organize your workflow, this guide will help you get the most out of Job Manager.
Accessing the Job Manager
To get started, access the Job Manager by clicking Interface > Job manager from the SAMSON menu. You can also use the shortcut keys:
- On Windows/Linux: Ctrl + 6
- On macOS: Cmd + 6
What You Can Do in Job Manager
Once you’ve opened the Job Manager, you’ll have a centralized hub for:
- Creating jobs from SAMSON extensions that support cloud computation.
- Executing jobs in the cloud: start, pause, stop, and monitor progress directly within the interface.
- Viewing results as soon as computations are complete—without ever leaving the SAMSON interface.
For example, clicking on an existing job lets you see its details on the right-hand panel:
Customizing and Organizing Jobs
If you’re juggling multiple jobs from multiple tools, being able to label and annotate your workflows becomes essential. The Job Manager allows you to:
- Edit the job name and add notes—these are synced automatically to your SAMSON Connect account.
Downloading and Sharing
If you need to analyze your data locally or share it with colleagues, you can double-click a job to download all associated files.
You can also right-click on a job to open a context menu with quick access to local and cloud-stored files, as well as the job’s page on SAMSON Connect. This is valuable for sharing job progress or results in collaborative projects:
Combined with the ability to run diverse computation types—structure prediction, molecular dynamics, and more—this makes SAMSON’s cloud integration a practical toolkit for real-world molecular modeling workflows.
To learn more, visit the full documentation at https://documentation.samson-connect.net/users/latest/cloud/.
SAMSON and all SAMSON Extensions are free for non-commercial use. You can download SAMSON at https://www.samson-connect.net.