For molecular modelers, managing computational jobs efficiently is crucial to ensure a smooth and productive workflow. From simulating protein structures to conducting molecular dynamics simulations, the ability to seamlessly monitor, retrieve, and manage computational tasks can be a game-changer. This is where SAMSON’s Job Manager becomes an invaluable tool.
What is the Job Manager?
The Job Manager in SAMSON is your go-to interface for controlling, organizing, and tracking workflows in the cloud. Whether you’re running protein structure predictions with AlphaFold, leveraging NVIDIA BioNeMo services, or performing molecular dynamics simulations using GROMACS, the Job Manager makes managing it all far simpler and more streamlined.
How Does It Work?
Accessing the Job Manager is easy: simply go to Interface > Job manager. Here are some key features of the Job Manager:
- Create and Execute Jobs: Initiate new jobs directly from extensions in SAMSON that offer computational functionalities.
- Status Control: Start, pause, and stop jobs as needed, and monitor their progress in real-time.
- Retrieve Results: Once jobs are complete, you can easily fetch the results back into your SAMSON workspace for further analysis.
Enhanced Organization and Access
The Job Manager also allows you to manage job details effectively:
- Editing Job Details: You can change the job name and include relevant notes, which are automatically synced with your SAMSON Connect account.
- Download File Option: Double-clicking a job lets you instantly download all the files associated with it.
- Context Menu: Quickly access both local files (already downloaded) and remote files (stored in the cloud), along with the job’s version on SAMSON Connect.
For instance, when exploring a job from the context menu, you can easily retrieve or share the necessary files with collaborators:
Cloud Collaboration Made Simple
Managing and sharing tasks with colleagues is central to collaborative research. SAMSON integrates cloud capabilities so that you and your collaborators can access jobs through SAMSON Connect. You can manage visibility and permissions, ensuring complete control over who can access your projects.
Need to see an example of how to launch cloud jobs effectively? Check out the step-by-step tutorial here: GROMACS Wizard – Computing in the cloud.
Start Managing Your Computational Workflow
SAMSON’s Job Manager empowers molecular modelers to handle computational tasks efficiently while fostering collaboration and organization. To explore the full capabilities, visit SAMSON’s documentation on cloud computations and take control of your molecular modeling workflow today.
Note: SAMSON and all SAMSON Extensions are free for non-commercial use. Download SAMSON today to get started on your projects.