Thursday, February 12, 2009

9:30am – 9:40am

Welcome and introduction of instructors and workshop attendees

- Vijay Pande

9:40am – 10:00am

Introduction of OpenMM

– What is it, what is it not, our goals, etc:  Vijay Pande

10:00am – 11:00am

OpenMM API & Roadmap

– Peter Eastman

11:00am – 11:15am

BREAK

11:15am – 11:45am

NVIDIA presentation

– NVIDIA (Scott Le Grand)

11:45am – 12:15pm

ATI presentation

– ATI (Mike Houston)

12:15pm – 1:00pm

Working LUNCH, with discussion & feedback (Peter/Vijay/NVIDIA and ATI representatives)

1:00pm – 1:30pm

Introduction to the OpenMM integration into Gromacs

– Peter Eastman

1:30pm – 4:30pm

Hands on integration workshop with developers (plan to put OpenMM into your MD code, e.g., CHARMM, AMBER,...)

– Entire Team

4:30pm – 5:00pm

Wrap up and Q & A

– Instructors

5:00pm

Keynote Presentation

LOCATION: Clark Center, Room S361

– Prof. Klaus Schulten, University of Illinois at Urbana-Champaign

9:30am – 9:40am

Welcome and introduction of instructors and workshop attendees

- Vijay Pande

9:40am – 10:40am

Introduction to Molecular Dynamics

– Vijay Pande

10:40am – 11:00am

BREAK

11:00am – 12:00pm

OpenMM/Zephyr introduction/demo/tutorial

- Christopher Bruns

12:00pm – 12:30pm

Hands on with OpenMM Zephyr

- All

12:30pm – 2:00pm

Working Lunch

–Watch simulations go

2:00pm–3:00pm

Introduction to Advanced Topics: Force Fields, Implicit Solvent, Limitations and Strengths of different approaches

- Vijay Pande

3:00pm – 4:30pm

Introduction to and Hands-on OpenMM/MDrun

[Running MD from the command line]

– Mark Friedrichs/Peter Eastman

4:30pm

Wrap up and Q & A

– Instructors