For molecular modelers working with computationally intensive tasks like protein structure prediction or molecular dynamics, accessing sufficient computing power is often a challenge. Long simulations, resource-heavy algorithms, and multi-step workflows can overwhelm local computers or delay projects. This is where cloud computation comes in, offering scalability without hardware constraints.
SAMSON, the integrative molecular design platform, offers a built-in solution to this challenge through its Job Manager. The Job Manager in SAMSON allows you to set up, monitor, and manage molecular modeling jobs executed in the cloud—freeing your local machine and streamlining your workflow.
Accessing the Job Manager
To open the Job Manager in SAMSON, go to Interface > Job manager. You can also use a keyboard shortcut: Ctrl + 6 (or Cmd + 6 on macOS).
What You Can Do with the Job Manager
The Job Manager gives you full control over cloud computations associated with your modeling project:
- Create jobs using extensions like AlphaFold, NVIDIA BioNeMo, or GROMACS directly within SAMSON.
- Run, pause, or stop jobs in the cloud, depending on your research needs or resource availability.
- Track progress of submitted jobs in real-time.
- Retrieve and analyze results directly inside SAMSON without manual downloads or script-based syncing.
Managing and Reviewing Job Details
When you click on a job in the Job Manager, details like job status, computed data, and progress are displayed on the right panel.
You can also rename jobs or add notes. These annotations automatically synchronize with your SAMSON Connect account, making it easier to track different simulations or hypotheses.
Access Files with One Click
A useful feature of the Job Manager is how easily it handles job files. Just double-click a job to download all associated files, including outputs, logs, and intermediate data.
Context Menu Shortcuts
The context menu for each job lets you quickly access:
- Local files (if already downloaded)
- Remote files (stored in the cloud)
- The web-based job view on SAMSON Connect
Final Thoughts
The Job Manager in SAMSON offers a centralized hub for managing all your cloud-based simulations, letting you focus on science rather than system administration. Whether you’re running a quick structure prediction or a long GROMACS simulation, the coordinated interface speeds up both setup and analysis.
To learn more about job management and cloud computation in SAMSON, visit the full documentation page here: https://documentation.samson-connect.net/users/latest/cloud/
Note: SAMSON and all SAMSON Extensions are free for non-commercial use. You can download SAMSON at https://www.samson-connect.net.