Affinity Groups
| Logo | Name | Description | Tags | Join |
|---|---|---|---|---|
|
ACCESS Allocations | The ACCESS Allocations affinity group is available to chat and answer your questions about allocations policies and procedures. We are also always happy to receive feedback and suggestions from the… | access-allocations | Login to join |
Announcements
| Title | Date |
|---|---|
| Ookami features two new NVIDIA Grace CPU Superchips | 04/17/24 |
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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
Daniel Morales
Florida International University
Programs
Campus Champions
Roles
research computing facilitator, student champion
Expertise
Kevin Brandt
South Dakota State University
Programs
Campus Champions, Great Plains, CCMNet
Roles
representative, research computing facilitator, Affinity Group Leader, CCMNet PM, CCMNet
Expertise
Expertise
People with Interest
Matthew Chung
University of California, Riverside
Programs
ACCESS CSSN, CCMNet
Roles
student-facilitator, cssn, CCMNet
Interests
Timothy Middelkoop
Internet2
Programs
ACCESS CSSN, Campus Champions, CCMNet, Great Plains
Roles
mentor, regional facilitator, researcher/educator, research computing facilitator, CCMNet
Interests
Daniel Morales
Florida International University
Programs
Campus Champions
Roles
research computing facilitator, student champion