CCP-SAS Kickoff Workshop
February 7-9, 2014
NIST Center For Neutron Research
NOTE: The first day of this Workshop is the open
community discussion and feedback day, and is being held on the NIST campus. As such all
participants for this day must register with NIST in order to gain access. If you wish to
attend please register
BY January 23, 2014
at the
NCNR Visitor
Registration Site. In the "additional comments" box please enter:
attending the CCP-SAS workshop. The purpose
of your visit is "meeting" and your contact is "Paul Butler"
This Friday session will be held at the NCNR on the NIST campus - bldg 235 Room K04B
The remainder of the meeting will be devoted to organizing the activities of the project for the
rest of the year and will be held off the NIST campus.
Program
Friday Feb 7 2014
introductory session
Session Chair: Dan Neumann (NIST)
- 08:40 - 08:45
- 08:45 - 08:55
- 08:55 - 09:15
- NCNR welcome (Dr. Robert Dimeo - NCNR director)
- NSF welcoming remarks (Prof Evelyn Goldfield - NSF Chemistry)
- Overview of CCP-SAS Project (Paul Butler - UTK/NCNR)
World context of the CCP-SAS project
Session Chair: Anne Martel (ILL)
- 09:20 - 09:40
- 09:40 - 10:00
- 10:00 - 10:20
- 10:20 - 11:00
- ATSAS (Daniel Myatt - ISIS)
- Advanced computing methods for SAXS and GISAXS (Alex Hexemer - Berkeley)
- BiosctructX and associated SAS software developments (Alun Ashton - Diamond)
- Refreshment Break w/poster session
Session Chair: Pete Jemian (APS)
- 11:00 - 11:30
- 11:30 - 11:50
- 11:50 - 12:30
- 12:30 - 13:50
- XSEDE: Supercomputing and Science Gateways (Dwayne John - UTK/Marlon Pierce - U. of Indiana)
- Overview of modern MD methods (Juergen Koefinger - Max Planck)
- Structured Discussion Session
- Lunch - NIST cafeteria
Presentations and Discussion of Scientific Challenges and Opportunities
Session Chair: Carlos Castaneda (UMD)
- 13:50 - 14:10
- 14:10 - 14:30
- 14:30 - 14:50
- 14:50 - 15:10
- 15:10 - 16:00
- Creating software that scientists want to use(Brian Toby - Argonne)
- Dilemmas, Obstacles, and Challenges in the Structural Study of Large Nucleoprotein Assemblies using Hybrid Approaches (Kushol Gupta - U. Penn)
- Why biologists need to derive max-res models from SANS/SAXS data (Jeremy Lakey - Newcastle)
- Application of SAXS for all-atom macromolecular structure refinement (Alex Grishaev - NIH)
- Refreshment break w/posters
Session Chair: Edward Lyman (UDEL)
- 16:00 - 16:20
- 16:20 - 16:40
- 16:40 - 17:00
- 17:00 - 18:00
- 19:00 - 21:00
- SANS studies of drug & gene delivery systems (David Barlow - King's College London)
- Micelles to Materials: SANS Studies on Self-Assembly (Karen Edler - University of Bath)
- Probing multi-scale structure in attractive colloids: accomplishments and challenges (Matthew Helgeson - UCSB)
- Structured Discussion Session
- Dinner
Saturday Feb 8 2014
Existing Capability: Introductions to the software development foundations
with focus on practical use of existing packages. (Chair: Paul Butler)
- 08:45 - 09:00
- 09:00 - 09:45
- 09:45 - 10:30
- 10:30 - 11:00
- 11:00 - 11:45
- 11:45 - 12:15
- 12:15 - 14:00
- Coffee
- The SCT/SCTPL/HYDRO suite (Steve Perkins, UCL)
- SASSIE: Framework for Ensemble Modeling and Analysis of Scattering Data (Joseph Curtis - NIST)
- Refreshment Break
- A new open framework for multiscale science computations and an overview of US-SOMO (Emre Brookes, U. Texas Health Sciences Center -San Antonio)
- Open Discussion Session
- Lunch (catered)
Current status of project and lessons from previous projects (Chair: Steve King)
- 14:00 - 14:15
- 14:15 - 14:30
- 14:30 - 15:00
- 15:00 - 15:30
- 15:30 - 16:00
- Current status of project in US (Joseph Curtis)
- Current status of project in UK (Steve Perkins)
- Lessons from previous collaborative software projects: Mantid (Stuart Campbell) and DANSE/SasView (Paul Butler)
Current status/progress on architecture/infrastructure plans
- Refreshment Break
Structured discussion session I
- 16:00 - 16:35
- 16:35 - 17:10
- 17:10 - 17:40
- 17:40 - 18:10
- 18:10 - 19:00
- 19:30 - 21:30
- Core Software Team Discussion (lead: Joseph Curtis)
- Chemical Physics Team Discussion (lead: Jianhan Chen)
- Software Testing Team Discussion (lead: Steve Perkins)
- Dissemination Team Discussion (lead: Steve King)
- General Discussion
- Dinner
Sunday Feb 9 2014
Structured discussion session II
- 08:45 - 09:00
- 09:00 - 10:00
- 10:00 - 10:15
- 10:15 - 10:30
- 10:30 - 11:00
- Coffee
- Executive Team Discussion
- Finalize milestones/achievements for Year 1
- Identify Work Packages to achieve the above and assign to teams/individuals
- Refreshment Break
Meeting Wrapup
- 11:00 - 12:30
- 12:30 - 13:00
- 13:00 - -------
- Ad Hoc Discussion Session
- Closeout (Executive Team)
- Lunch/Adjourn (UK contingent Depart for IAD by 14:30 for 18:15 Departure)