2006 Workshop
2006 Industrial Fluid Properties Simulation Collective (IFPSC) Workshop
September 18th and 19th 2006
3M Corporate Headquarters and Research Center
St. Paul, Minnesota USA
AGENDA 6/14/06
Sunday September 17, 2006
Evening - St. Paul - Organizers get together for Dinner/Pre-Meeting
Program
Continental breakfasts, lunch, and coffee breaks will be provided for all workshop participants
Monday September 18, 2006 - 3M Center Building 201 Auditorium
7:45 - 8:30 AM Registration/Continental Breakfast
8:30 - 10:10 AM - Plenary Session I: Progress Since 2001 Workshop and Strategic Plan Forward - Dr. Rick Ross (3M) Chair
8:30- Opening Remarks and Welcome - Dr. Rick Ross and possibly 3M Executive
8:45 - Talk No 1: Dr. Anne Chaka (NIST) - Review of progess since the 2001 IFPSC Workshop, Current Vision Statement and Strategic Plan
9:10 - Talk No. 2: Dr. Jim Olson (Dow) - Current Industrial Needs/Problems We Need to Look to Simulation and/or Alternative Methods to Solve
9:30 - Talk No 3: Dr. Anne Chaka (NIST) - Force Field Strategic Plan
9:40 - Talk No 4: Dr. Rick Ross (3M) - Simulation Methods Strategic Plan
9:50 - Talk No 5: Dr. Dan Friend (NIST) - Benchmark Data and Non-Simulation Predictive Methods Strategic Plan
10:00 - Talk No 6: Dr. Ray Mountain (NIST) - Literature Strategic Plan
10:10 - Break
10:30 - 11:50 AM Plenary Session II: Successful Similar Efforts and Broad Perspectives - Dr. Kerwin Dobbs (Dupont) - Chair
10:30 - Talk No 7: Prof. Ing Hans Hasse - Universitat Stuttgart - Priority Program 1155: Molecular Modeling and Simulation in Process Engineering:30
10:50 - Talk No 8: Prof. Graeme. M. Day -University of Cambridge - Blind Test Crystal Structure Competitions
11:10 - Talk No 9: Dr. Eric Stahlberg - Ohio Supercomputer Center - OpenFPGA.org -Promoting the Use of Field Programmable Gate Arrays - Defining Reconfigurable Supercomputing (www.OpenFPGA.org)
11:30 - Talk No 10: Prof. Wilfred F. van Gunsteren (ETH Zurich) Biomolecular Modelling: goals, problems and perspectives
11:50 - 1:00 PM Lunch Possible 3M managment Speaker or Informal Discussions
1:00 - 2:30 PM SubGroup Discussion and Planning Sessions I - Break into Subgroups for Discussions in:
IA. Force Fields (Dr. Anne Chaka - NIST)
IB. Simulation Methods (Dr. Rick Ross - 3M)
IC. Benchmark Data and Non-Simulation Predictive Methods (Dr. Dan Friend - NIST)
ID. Literature (Dr. Ray Mountain - NIST)
Focus on vision statements and strategic plan - keeping in mind:
- What are the key problems we want to solve?
- What are the areas that we are close to breakthrough?
- How can we make the software highly useful for industry?
- How can we increase use of molecular simulation in teaching?
2:30-3:00 - Break
3:00-4:20 PM - Plenary Session III: Reports from Discussion Groups and Additional Discussion of Focus Areas - Jonathan Moore (Dow) - Chair
3:00 - Talk No. 11: Dr. Anne Chaka (NIST) - Force Field Strategic Plan
3:25 - Talk No. 12: Dr. Rick Ross (3M) - Simulation Methods Strategic Plan
3:50 - Talk No. 13: Dr. Dan Friend (NIST) - Benchmark Data and Non-Simulation Predictive Methods Strategic Plan
4:15 - Talk No. 14: Dr. Ray Mountain (NIST) - Literature Strategic Plan
4:30-4:45 - Break
4:45 - 6:00 - Plenary Session IV: 2006/2007 IFPSC Simulation Challenge - Dr. Fiona Case (Case Scientific) - Chair
4:45 - Talk No. 15. Dr. Fiona Case (Case Scientific) - Overview of 2006 Challenge
5:00 - Talk No. 16. Dr. Anne Chaka (NIST) - Molecule Transferability Problem
5:10 - Talk No. 17. Dr. Jonathan Moore (Dow) - Property Transferability Problem
5:20 - Talk No. 18. Dr. Dan Friend (NIST) - State Conditions Transferability Problem
5:30 - 6:00 - Simulation Challenge Discussion
7:00 PM - Dinner - Location to be determined (contact - Rick Ross)
Tuesday September 19, 2006 - 3M Center Building 201 Auditorium
8:00 - 8:25 AM Registration/Continental Breakfast
8:25 - 10:30 AM - Plenary Session V: "Modeling software 2010, visions of software content, design, and deployment"- Dr. Anne Chaka (NIST) Chair
8:25 - Opening Remarks and Welcome - Dr. Anne Chaka (NIST) Chair
8:30 - Talk No. 19: Dr. Anthony Nicholls - Open Eye Scientific Software - Visions for Commercial Software
8:55 - Talk No. 20: Dr. Marcus Martin - Sandia National Laboratory - Visions for Open Source Software
9:20 - 9:45 - Overall Group Software Discussion.
9:45 - 10:00 Break
10:00 - 11:00 AM - Plenary Session VI: "Funding the development and validation of software tools" Dr. John Brennan (Army Research Laboratory) - Chair
10:00 - Talk No. 21: Invited Funding Talk I - Prof. Esin Gulari (Wayne State) - Recently returning from National Science Foundation Position
10:20 - Talk No. 22: Invited Funding Talk II -
10:40 - Talk No. 23: Anne Chaka (NIST) - Sources of Funding: Update on NIST Initiatives
11:00 - 1:00 PM - Lunch/Poster Session - Posters are invited from any participant who would like to present. If interested, please forward title and abstract to Rick Ross by 8/21/06 (rbross@mmm.com)
1:00 - 2:00 PM SubGroup Discussion and Planning Sessions II
IA. Force Fields (Dr. Anne Chaka - NIST)
IB. Simulation Methods (Dr. Rick Ross - 3M)
IC. Benchmark Data and Non-Simulation Predictive Methods (Dr. Dan Friend - NIST)
ID. Literature (Dr. Ray Mountain - NIST)
End Goal - Come back with agreed upon vision statement and strategic plan keeping in mind:
- What are the key problems we want to solve?
- What are the areas that we are close to breakthrough?
- How can we make the software highly useful for industry?
- How can we increase use of molecular simulation in teaching?
2:00-2:30 - Break
2:30 - 4:30 - Plenary Session VII: Reports from SubTeam Discussions, Overall Team Discussion and Action Item Generation - Dr. Rick Ross (3M) - Chair
2:30 Talk No. 24/Discussion - Force Fields - Dr. Anne Chaka (NIST)
3:00 Talk No. 25/Discussion - Simulation Methods - Dr. Rick Ross (3M)
3:30 Talk No. 26/Discussion - Benchmark Data and Non-simulation Predictive Methods - Dr. Dan Friend (NIST)
4:00 Talk No. 27/Discussion - Literature - Dr. Ray Mountain (NIST)
4:30 Talk No. 28 - Dr. Anne Chaka (NIST) - Summary of Action Items
4:30 - Final Comments and Adjourn - Dr. Rick Ross (3M)
