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] |