Location:
Jackson State University
Room 122- Just Hall Science
Program Layout:
Time in : EDT
Tuesday May 9, 2017
109:00 –10–9:15 am Welcome - Linda Hayden and Jerzy Leszczynski
109:15 – 1110:00 am Introduction to Science Gateways Community Institute - Sudhakar Pamidighantam and Linda Hayden
10:00 – 11:00 – Noon am SEAGrid Web and Desktop Portals - Sudhakar Pamidighantam
Noon – 111:00 pm Gateway Middleware Architectures: – Noon Apache Airavata Science Gateway Framework – IU Remote Suresh Marru (Remote from Indiana University)
Noon– 1:00 – 2:00 pm Lunch Break
21:00 – 32:00 pm Vince Ortiz Orbital Concepts, Propagator Methods and Novel Chemical Bonding in Anions
32:00 – 43:00 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
43:00 – 43:15 pm Break
43:15 – 54:15 pm Jerzy Leszczynski, Computational Chemistry: New Approaches to the Old C60 Story
54:15 – 65:00 pm SEAGrid Hands On Session 2: Job Submission, monitoring and post processing, Using the SEAGrid Data portal, Sharing Experiments and Results
65:00 pm Adjourn
87:00 pm Workshop Dinner: Speaker TBD
Wednesday May 10, 2017
109:00 – 1110:00 am Teresa Head-Gordon MolSSI Vision
10:00 – 11:00 – Noon am Yassin Jeilani: Using SEAGrid for Undergraduate Research
Noon – 111:00 pm – Noon Deploying Resources and Applications in SEAGrid – Sudhakar Pamidighantam
Noon – 1:00 – 2:00 pm Lunch Break
21:00 – 32:00 pm Robert Cave NSF – Vision NSF Chemistry Programs:
32:00 – 43:00 pm SEAGrid Science Exemplars - Sudhakar Pamidighantam
43:00 – 43:15 Break
43:15 – 54:00 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.
54:00 – 6– 5:30 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
65:30 pm Adjourn
Thursday May 11, 2017
109:00 – Noon 11:00 am Student Requirements – : Lightning Talks from students 10 Min each from selected students: Research, Resources, Future (graduation and post-graduation) needsNoon – 12:30 pm Extension to SEAGrid – .
Student Presenters Include: Adonay Sissay, Hector Corzo, Juganta Roy, Tavina OFFUTT, CHRIS COPELAND, Ali Mirchi, Karun Kumar Rao and Pankaj Saha.
11:00 – 11:30 am Extension to SEAGrid: Application GUI’s, Jupyter Notebooks and Workflows – Sudhakar Pamidighantam
1211:30 – 1:00 pm Presentation Noon Presentation of Certificates and Evaluation form fill-up
1:00 Noon – 112:15 pm Conclusion and Vote of thanks
112:15 – 112:45 pm Lunch, Workshop Report preparation
112:45 pm Adjourn