Location:
Jackson State University
Room 122- Just Hall Science
Program Layout:
Time in : EDT
Tuesday May 9, 2017
10:00 –10:15 am Welcome -Linda Hayden and Jerzy Leszczynski
10:15 – 11:00 am Introduction to Science Gateways Community Institute -Sudhakar Pamidighantam and Linda Hayden
11:00 – Noon SEAGrid Web and Desktop Portals - Sudhakar Pamidighantam
Noon – 1:00 pm Apache Airavata Science Gateway Framework– IU Remote Suresh Marru
1:00 – 2:00 pm Lunch Break
2:00 – 3:00 pm Vince Ortiz Orbital Concepts, Propagator Methods and Novel Chemical Bonding in Anions
3:00 – 4:00 pm SEAGrid Hands On Session 1: Using simple application inputs, using Nanocad/Jamberoo Molecular Editor and using a Gaussian and Gamess GUI for job submission
4:00 – 4:15 pm Break
4:15 – 5:15 pm Jerzy Leszczynski, Computational Chemistry: New Approaches to the Old C60 Story
5:15 – 6:00 pm SEAGrid Hands On Session 2: Job Submission, monitoring and post processing, Using the SEAGrid Data portal, Sharing Experiments and Results
6:00 pm Adjourn
8:00 pm Workshop Dinner: Speaker TBD
Wednesday May 10, 2017
10:00 – 11:00 am Teresa Head-Gordon MolSSI Vision
11:00 – Noon Yassin Jeilani: Using SEAGrid for Undergraduate Research
Noon – 1:00 pm Deploying Resources and Applications in SEAGrid – Sudhakar Pamidighantam
1:00 – 2:00 pm Lunch Break
2:00 – 3:00 pm Robert Cave NSF – Vision NSF Chemistry Programs:
3:00 – 4:00 pm SEAGrid Science Exemplars - Sudhakar Pamidighantam
4:00 – 4:15 Break
4:15 – 5:00 pm SEAGrid Hands On Session 3: Identify new applications from audience to be deployed and deploy an application and Hands on: Use the application to submit a job.
5:00 – 6:30 pm Panel Discussion: MolSSI and student requirements and how Gateways can support them (students who have not presented should be encouraged to participate) NSF, SGCI, MolSSI participants expected – Sudhakar, Jerzy, Teresa, Suresh, Nancy, Linda, Daniel, Dr. Cave
6:30 pm Adjourn
Thursday May 11, 2017
10:00 – Noon Student Requirements: Lightning Talks from students 10 Min each from selected students: Research, Resources, Future (graduation and post-graduation) needs
Noon – 12:30 pm Extension to SEAGrid: Application GUI’s, Jupyter Notebooks and Workflows – Sudhakar Pamidighantam
12:30 – 1:00 pm Presentation of Certificates and Evaluation form fill-up
1:00 – 1:15 pm Conclusion and Vote of thanks
1:15 – 1:45 pm Lunch, Workshop Report preparation
1:45 pm Adjourn