Agenda

Location: 

Jackson State University

Room 122- Just Hall Science

Program Layout:

Tuesday May  9, 2017

9:00 –9:15 am Welcome - Linda Hayden and Jerzy Leszczynski

9:15 – 10:00 am Introduction to Science Gateways Community Institute - Sudhakar Pamidighantam and Linda Hayden

10:00 – 11:00 am SEAGrid Web and Desktop Portals - Sudhakar Pamidighantam

11:00 – Noon Apache Airavata Science Gateway Framework – Suresh Marru (Remote from Indiana University)

Noon– 1:00 pm Lunch Break  

1:00 – 2:00 pm Vince Ortiz   Orbital Concepts, Propagator Methods and Novel Chemical Bonding in Anions  

2:00 – 3:00 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 

3:00  – 3:15 pm Break

3:15 – 4:15 pm Jerzy Leszczynski, Computational Chemistry: New Approaches to the Old C₆₀ Story

4:15 – 5:00 pm  SEAGrid Hands On Session 2: Job Submission, monitoring and post processing, Using the SEAGrid Data portal, Sharing Experiments and Results 

5:00 pm Adjourn

7:00 pm Workshop Dinner: Speaker TBD 

Wednesday May 10, 2017

9:00 – 10:00 am Teresa Head-Gordon MolSSI Vision

10:00 – 11:00 am Yassin Jeilani: Using SEAGrid for Undergraduate Research

11:00 – Noon Deploying Resources and Applications in SEAGrid – Sudhakar Pamidighantam

Noon – 1:00 pm Lunch Break

1:00 – 2:00 pm Robert Cave NSF – Vision NSF Chemistry Programs:

2:00 – 3:00 pm SEAGrid Science Exemplars - Sudhakar Pamidighantam

3:00 – 3:15 Break

3:15 – 4:00 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.

4:00 – 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

5:30 pm Adjourn

Thursday May 11, 2017 

9:00 – 11:00 am Student Requirements: Lightning Talks from students 10 Min each from selected students: Research, Resources, Future (graduation and post-graduation) needs. 

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

11:30 – Noon  Presentation of Certificates and Evaluation form fill-up

Noon – 12:15 pm Conclusion and Vote of thanks    

12:15 – 12:45 pm Lunch, Workshop Report preparation

12:45 pm Adjourn