Molecular modelers often face the challenge of managing multiple cloud-based computations efficiently. Whether it’s predicting protein structures using AlphaFold, running simulations through GROMACS, or leveraging NVIDIA BioNeMo Services, keeping track of your computations and retrieving results smoothly is critical. This is where the Job Manager in SAMSON can be a valuable tool.
Centralizing Job Management
The Job Manager offers a streamlined way to manage all your cloud-based computation jobs launched via SAMSON. To access the Job Manager, navigate to Interface > Job Manager within SAMSON. Once launched, the Job Manager becomes your central hub for creating, controlling, and retrieving jobs.
Here’s what you can do using the Job Manager:
- Create and execute cloud computation jobs supported by SAMSON extensions.
- Start, pause, and stop jobs in the cloud while monitoring their progress.
- Retrieve results directly into SAMSON to continue your analysis seamlessly.
Organize Your Workflow
With the Job Manager, you can edit job names and add notes for better organization. These updates are automatically synced with your SAMSON Connect account, ensuring that your computations and documentation remain in sync across devices. Simply click on a job to view its details, such as its current state, input files, and computation parameters.
Easy Results Retrieval
One of the most appreciated features of the Job Manager is its ability to simplify result handling. You can download all job files by double-clicking on the respective job. Additionally, a convenient job Context menu provides quick access to both local files (already downloaded) and remote files stored in the cloud. It also links to the job view on SAMSON Connect, enabling easy collaboration and sharing with colleagues.
Collaborate and Share
Tapping into the cloud’s collaborative potential, the Job Manager integrates with SAMSON Connect to allow you to manage job visibility and sharing permissions. For example, you can share the results of an AlphaFold prediction or a GROMACS simulation with selected collaborators. This level of integration makes it easier to coordinate shared research efforts without the hassle of manual file transfers.
Additionally, SAMSON provides a tutorial on cloud-based computations for users who might need step-by-step guidance. To explore a practical example of using GROMACS in the cloud, visit this tutorial.
Conclusion
If you’ve ever struggled with managing molecular modeling computations, the Job Manager in SAMSON might be the solution you’ve been looking for. By centralizing job creation, execution, and retrieval, it gives you more time to focus on what truly matters: advancing your research. To learn more, visit the original documentation page at SAMSON Cloud Computations Documentation.
SAMSON and all SAMSON Extensions are free for non-commercial use. Get SAMSON from here.