Affinity Groups
| Logo | Name | Description | Tags | Join |
|---|---|---|---|---|
|
DELTA | DELTA is a dedicated, ACCESS-allocated resource designed by HPE and NCSA, delivering a highly capable GPU-focused compute environment for GPU and CPU workloads. Besides offering a mix of standard and… | deltagpu | Login to join |
Announcements
| Title | Date |
|---|---|
| Delta Operations and Support during winter break | 12/21/22 |
Upcoming Events & Trainings
Topics from Ask.CI
Knowledge Base Resources
| Title | Category | Tags | Skill Level |
|---|---|---|---|
| ACCESS KB Guide - DELTA | Docs | delta | Beginner, Intermediate, Advanced |
| DELTA Introductory Video | video | deltagputraining | 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
Expertise
Xiaoqin Huang
Rice University
Programs
ACCESS CSSN
Roles
mentor, research computing facilitator, research software engineer, cssn
Expertise
People with Interest
Programs
CCMNet
Roles
CCMNet
Interests
William Lai
Cornell University
Programs
ACCESS CSSN
Roles
mentor, researcher/educator, research computing facilitator, research software engineer, ci systems engineer, Consultant
Interests
