Affinity Groups
| Logo | Name | Description | Tags | Join |
|---|---|---|---|---|
|
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 |
|---|---|
| ACCESS Pegasus – Hosted Workflow Environment with HTCondor Annex | 09/28/22 |
Upcoming Events & Trainings
| Title | Date |
|---|---|
| Pegasus Workflows Office Hours | 1/03/25 |
| Pegasus Workflows Office Hours | 1/10/25 |
| Pegasus Workflows Office Hours | 1/17/25 |
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
People with Expertise
Cyd Burrows-Schilling
University of California - San Diego
Programs
Campus Champions
Roles
mentor, CampusChampionsAdmin, research computing facilitator, Affinity Group Leader
Expertise
Expertise
Expertise
People with Interest
Interests
diana Trotman
Queens borough community college
Programs
CAREERS
Roles
student-facilitator, research computing facilitator, mentee
Interests