N.I.S.T., Gaithersburg, MD
June 18-19, 2001
Sunday, June 17 Organizing Committee and Facilitators Meeting
4:00 PM |
Attendees: Siepmann, Murad, Friend, Mountain, Nyden,
Johnson, Garrett, Case, Furip, Moore, Storer, Golab, Chaka |
|
Appointment of session reporters |
| Meeting of breakout session facilitators | |
| Initial charges to Working Group chairs | |
| Other business |
Program
9:00 am - 11:15 |
Plenary Session I: Industry Requirements for
Molecular Simulations D. Frurip (Dow) and J. Golab (BP), chairs |
9:00 |
Opening Remarks, Raymond Mountain |
9:15 |
Talk No. I1: Christina Thomas (3M Corporate Technical Center) |
9:45 |
Talk No. I2: Fiona Case (Colgate-Palmolive Company) |
10:15 |
Talk No. I3: Michael Greenfield (Ford Research Laboratory) |
10:45 |
Talk No. I4: Tyler Thompson (The Dow Chemical Company) |
11:15 |
Break |
11:30 - 1:00 |
Discussion and Planning Sessions |
Bldg, 224, B245 |
IA. Key Properties and Compounds [Frurip] |
Bldg. 101, LR-C |
IB. Molecular Simulation Tools in Industry [Golab] |
1:00 - 2:00 |
Lunch Break and Informal Discussions |
2:00 - 4:15 |
Plenary Session II: Force Fields in Molecular
Simulation B. Garrett (PNNL) and R. Johnson (NIST), chairs |
2:00 |
Reports from Discussion Sessions IA and IB |
2:15 |
Talk No. II.1: William Goddard, III (Caltech) |
2:45 |
Talk No. II.2: Richard Friesner (Columbia) |
3:15 |
Talk No. II.3: Ilja Siepmann (Minnesota) |
3:45 |
Talk No. II.4: Stanley Sandler (Delaware) |
4:15 |
Break |
4:30 - 6:00 |
Discussion and Planning Sessions II |
Bldg. 101, LR-C |
IIA. Developing Benchmarks [Siepmann] |
Bldg. 224, A312 |
IIB. Transferability of Force Fields [Case] |
Bldg. 224, B245 |
IIC. Alternatives in Force Field Development [Garrett] |
Bldg. 226, B221 |
IID. Sensitivity of Simulation Results [Mountain] |
6:00 - 6:15 |
Plenary Session II (continued) Reports from Discussion Sessions IIA, B, C, D |
6:15 |
Adjourn |
7:30 |
Dinner: Tack Room at Gaithersburg Hilton (contact Marc Nyden) |
| 8:30 am - 10:30 Bldg. 101, LR-C |
Plenary Session III: Methods in Molecular
Simulation I. Siepmann (Minnesota) and S. Murad (Illinois-Chicago), chairs |
8:30 |
Talk No. III.1: Sohail Murad (Illinois-Chicago) |
9:00 |
Talk No. III.2: David Kofke (SUNY Buffalo) |
9:30 |
Talk No. III.3: Athanassios Panagiotopoulos (Princeton) |
10:00 |
Talk No. III.4: Edward Maginn (Notre Dame) |
10:30 |
Break |
10:45 - 12:15 |
Discussion and Planning Sessions III |
| Bldg. 226, B221 | IIIA. Equilibrium and Transport Properties [Thompson, Moore] |
| Bldg. 101, LR-C | IIIB. Multiple Components and Inhomogeneous Systems [Storer, Golab] |
12:15 - 1:15 |
Lunch and Informal Discussions |
1:15 - 2:00 |
Plenary Session IV: Programmatic Issues in
Molecular Simulation A. Chaka (NIST) and D. Friend (NIST), chairs |
1:15 |
Reports from Discussion Sessions IIIA, B, C, D |
1:30 |
NIST program initiatives |
| 1:45 | Assignments and Charges to the Working Groups |
2:00 |
Break |
2:15 - 3:15 |
Working Group Meetings I |
Bldg. 226, B221 |
IA. Tutorials Working Group [Murad] |
Bldg. 224, A359 |
IB. Publications Working Group [Siepmann] |
Bldg. 226, B317 |
IC. Website Working Group [Johnson] |
3:15 - ? |
Working Group Meetings II |
Bldg. 224, B245 |
IIA. Recommendations Working Group [Mountain] |
Bldg. 224, A312 |
IIB. Open Competition Working Group [Nyden] |
Bldg. 224, A359 |
IIC. Consortium Working Group [Friend] |
A block of rooms has been reserved for the workshop participants at the Gaithersburg Hilton (301-977-8900) for June 17 and 18. You must identify yourself as part of the "PTPFM group" to get the workshop rate of $109/night. If this is not to your liking, you will find a list of hotels on the NIST website. Please feel free to contact Marc Nyden at 301-975-6692 or by email if you need any additional information.
For those staying at the Hilton, they will provide transportation to and from NIST. Please make reservations upon your arrival at the front desk for Monday morning (leave the Hilton at 8:30am), Tuesday morning (leave the Hilton at 8:00am), and Monday evening (leave NIST at 6:30pm).