Affinity Groups
Logo | Name | Description | Tags | Join |
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Pegasus | Pegasus is a workflow management system, which enables you to run computational workflows across ACCESS resources. Users will seamlessly be able to orchestrate jobs and data movements at different… | workflowpegasus | Login to join |
Announcements
Title | Date |
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ACCESS Pegasus – Hosted Workflow Environment with HTCondor Annex | 09/28/22 |
Upcoming Events & Trainings
Title | Date |
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Pegasus Workflows Office Hours | 12/13/24 |
Pegasus Workflows Office Hours | 12/20/24 |
Pegasus Workflows Office Hours | 1/03/25 |
Topics from Ask.CI
Knowledge Base Resources
Title | Category | Tags | Skill Level |
---|---|---|---|
AI powered VsCode Editor | Tool | aimachine-learningworkflow +4 more tags | Beginner, Intermediate |
Containerized Jupyter Notebooks for HPCs | Learning | cloudcloud-computingopenstack +20 more tags | Intermediate |
How the Little Jupyter Notebook Became a Web App: Managing Increasing Complexity with nbdev | Learning | data-sharingdata-management-softwaredata-reproducibility +21 more tags | Beginner, Intermediate, Advanced |
Engagements
Modelling conformational heterogeneity for human glutamine synthetase variants
Hi!
I want to use EMMIVox molecular dynamics based ensemble refinement to model into multiple cryoEM maps that my lab has generated. I am a collaborator of Max Bonomi (PI behind EMMIVox) but also want to be able to do this independently. We have pre-processed single-refinement models but need multiple GPUs to run the ensemble refinement. I am new to NSF ACCESS and also new to ensemble refinement/molecular dynamics in general. Specifically, I need help to:
- Allocate Resources (which is best/how much is needed)
- Software Installation (plumed dependencies and the software in the github link)
- Job running/management
I am running this part of the project myself and have not staffed this project yet with a student; so a mentor would be working directly with me. I would like assistance to run this procedure through at least once so that I can reach independence and start training my students to implement it.
Thank you so much in advance for any help and considering whether the MATCH+ program would be suitable for this project.
All the best,
Eric