One of the most time-consuming challenges molecular modelers face is managing complex computational workflows. Whether it’s protein structure prediction, molecular dynamics simulations, or advanced tasks like utilizing NVIDIA BioNeMo, staying on top of your calculations can be daunting. SAMSON offers an elegant yet powerful solution to streamline this process: the Job Manager.
What is the Job Manager?
The Job Manager in SAMSON allows you to organize, execute, and monitor advanced computations in the cloud with just a few clicks. This user-friendly interface is a central hub that enhances productivity, enabling you to:
- Create cloud-based jobs for extensions that support such functionality.
- Control job execution at your convenience—start, pause, and stop jobs with ease.
- Retrieve results seamlessly into the SAMSON platform for analysis and visualization.
How to Get Started?
To open the Job Manager, navigate to Interface > Job Manager from within SAMSON. Here’s what you can expect:
Once opened, the Job Manager displays an organized list of your current jobs. Each job includes detailed information about its status, allowing you to stay updated on your computations.
Editing and Managing Job Details
Managing jobs isn’t just about launching computations—it’s also about keeping everything organized. With SAMSON’s Job Manager, you can:
- View detailed information about each job by simply clicking on it. The details will appear on the right-hand side of the Job Manager interface.
- Edit job names and notes directly through the interface. All changes are automatically synced to your SAMSON Connect account for consistency.
- Download all the files associated with a job by double-clicking it. This includes both input and result files, making data storage and sharing a breeze.
Rapid Access Through Context Menus
Simplify your workflow with the Job Manager’s Context Menu. Right-click on any job to quickly access:
- Local files already downloaded to your machine.
- Remote files stored in the cloud.
- The job’s view on your SAMSON Connect account.
This flexibility lets you spend less time navigating through files and more time analyzing your results.
Why Use the Job Manager?
The Job Manager helps eliminate the inefficiencies of manual setup and management for computational tasks. By handling job submission, monitoring, and file synchronization in a streamlined way, it lets you focus on what truly matters—pushing molecular modeling projects forward efficiently.
For more detailed guidance, you can visit the official SAMSON documentation page.
SAMSON and all SAMSON Extensions are free for non-commercial use. You can download SAMSON at this link.