Running complex simulations, such as molecular dynamics or protein structure predictions, can generate large volumes of data and require significant local computational resources. Cloud computing offers a powerful alternative, but comes with a new challenge: how do you keep everything organized once it’s out of your hands?
If you’re using SAMSON for integrative molecular design, you now have a solution: the Job manager. It’s a streamlined interface that helps you submit, monitor, manage, and retrieve results from calculations performed in the cloud. Whether you’re predicting 3D structures using AlphaFold or launching molecular dynamics simulations through GROMACS, the Job manager ensures you stay in control.
Opening the Job Manager
You can access the Job manager in SAMSON by clicking Interface > Job manager. This gives you a centralized view of your active, pending, or completed cloud jobs.
Submitting and Monitoring Jobs
The Job manager makes it easy to create and submit jobs using SAMSON Extensions that support cloud execution. Once a job is submitted, you can start, pause, or stop it. Live monitoring lets you check the status of computations and retrieve results as they become available.
Managing Job Metadata
Jobs can be renamed, and notes added to document important information about specific runs. These changes automatically sync with your SAMSON Connect account, making collaboration and record-keeping easier.
Downloading and Organizing Files
Need your simulation files right away? Just double-click a job in the Job manager to download all associated job files. This includes input files, output data, and intermediate results.
Quick Access via Context Menu
With the job Context menu, you have rapid access to local files (already downloaded), cloud-stored files, and direct links to open the job in SAMSON Connect. It simplifies getting what you need without unnecessary clicks.
Why This Matters
When running multiple simulations or collaborating with others, managing your jobs efficiently becomes crucial. Losing track of simulation versions, struggling to find where outputs are stored, or realizing you overwrote a key run are common frustrations. The Job manager in SAMSON helps reduce this friction by offering centralized, intuitive control over your cloud computing workflow.
To learn more, visit the full documentation: https://documentation.samson-connect.net/users/latest/cloud/
SAMSON and all SAMSON Extensions are free for non-commercial use. You can download SAMSON here: https://www.samson-connect.net