Running molecular simulations, whether using AlphaFold, GROMACS, or other cloud services, often means juggling various workflows and outputs. Researchers and molecular modelers frequently face a common challenge: staying organized when simulations are executed at scale, especially in a collaborative setting.
To address this, SAMSON provides a built-in solution for researchers working with cloud-based computation: the Job Manager. This feature is designed to centralize and streamline how you manage simulation tasks in the SAMSON platform, making it easier to monitor, organize, and access your results — all in one place.
What Is the Job Manager?
The Job Manager is a tool inside SAMSON that allows you to:
- Launch cloud-based jobs from extensions including AlphaFold, NVIDIA BioNeMo, GROMACS, and more.
- Start, pause, and stop these jobs during execution.
- Monitor job progress and view their status in real-time.
- Retrieve the results of completed computations directly into your SAMSON workspace.
Why It Matters for Molecular Modeling
For anyone managing multiple computational experiments, having a visual and interactive dashboard for jobs avoids the clutter of manual file management and minimizes the risk of overlooking important results. You can see the list of all your cloud jobs, understand what’s running, and what’s done at a glance — and open detailed views instantly.
Renaming, Annotating, and Collaborating
You can edit the name and add notes for every job. This helps you quickly recognize what each job was intended for, track parameters you used, or keep records of your analysis choices. These annotations sync automatically with your SAMSON Connect account, so they stay with your job history.
Easy File Access
Need to dive into the outputs? Simply double-click a job to download all the associated data files. You can also right-click a job to quickly toggle between local and cloud-stored files, or jump to that job’s page on SAMSON Connect. It’s flexible and straightforward.
Collaborate and Share
Because cloud-based jobs are tied into the SAMSON Connect platform, you can control who sees and accesses your jobs. This makes it much easier to share results across teams — useful for collaborative discovery and validation.
Whether you’re exploring protein folding with AlphaFold or running molecular dynamics with GROMACS, the Job Manager helps you stay efficiently organized and focused on your research.
To learn more about managing cloud computations with SAMSON, visit the official documentation here.
SAMSON and all SAMSON Extensions are free for non-commercial use. You can get SAMSON at https://www.samson-connect.net.