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Searching for Reaction Coordinates and Order Parameters
06/21/2010 - 06/25/2010
Ron Elber ()
Graeme Henkelman ()
Meeting Description:
Calculations of reaction coordinates or order parameters are at the core of many computational studies. Simulation studies of kinetics and/or equilibrium in chemistry and biochemistry
strongly rely on the availability of reaction coordinates. However, order parameters are also found in condensed matter physics, biology, and investigation of the dynamics of evolutionary processes.
We believe that recent advances in path searches and path calculations in different communities (applied mathematics, chemistry, and physics) make such a meeting highly desirable. In this meeting, an effective exchange of
ideas can be possible, overcoming certain “language” barriers between disciplines. Furthermore, since path-finding algorithms has not yet made it to textbooks, this workshop can also serve as an introduction of this technology to graduate students and postdoctoral fellows. Finally, we feel
that the field can use clearly defined benchmarks so the quality of new technologies could be more readily assessed. We therefore propose the following tentative outline:
1. Finding minimum energy paths, local and global approaches
2. Determination of free energy paths by direct approaches
3. Generating an ensemble of reactive trajectories and relationship to reaction paths.
4. Applications and benchmarks
Meeting Venue:
Telluride Intermediate School
725 West Colorado
Telluride CO 81435
Click Here for Directions
Meeting Details:
Early Bird Price: $ 275.00
Last Date that Early Bird Price is Available: 02/01/2010
Regular Price: $ 375.00
Payment Due Date: 05/01/2010
Cancellation Policy:
TSRC can only guarantee refunds on registration fees and lodging charges prior to the "cancellation deadline" date of your specific workshop, which in this case is 05/01/2010. Please take out travel insurance if you may have to cancel after this date.
Registered Meeting Participants:
| Participant |
Organization |
Email |
Arrival Information |
Departure Information |
Interested in Sharing Transportation? |
| Andricioaei, Ioan |
Univ California Irvine |
|
6/20
|
6/25
|
|
|
| Beckham, Gregg |
NREL |
|
6/20
|
6/27
|
|
|
| Bolhuis, Peter |
University of Amsterdam |
|
6/20
|
6/26
|
|
|
| Cardenas, Alfredo |
University of Texas |
|
6/20
|
6/25
|
|
|
| Chen, Liao |
University of Texas at San Antonio |
|
|
|
| Clementi, Cecilia |
Rice University |
|
6/20
|
6/26
|
Y |
|
| Elber, Ron |
University of Texas |
|
6/20
|
6/25
|
|
|
| Faccioli, Pietro |
Trento University |
|
6/20
|
6/25
|
Y |
|
| Henkelman, Graeme |
University of Texas at Austin |
|
6/20
|
6/27
|
|
|
| Huo, Shuanghong |
Clark University |
|
|
|
| Komatsuzaki, Tamiki |
Hokkaido University |
|
6/20
|
6/26
|
|
|
| Lechner, Wolfgang |
University of Amsterdam |
|
6/20
|
6/26
|
|
|
| Lu, Chun-Yaung |
Dept of Chemistry, University of Texas at Austin |
|
6/20
|
6/26
|
|
|
| Ma, Jianpeng [3rd Reservation] |
Baylor College of Medicine |
|
|
|
| Makarov, Dmitrii |
UT Austin |
|
|
|
| Maragakis, Paul |
D. E. Shaw Research |
|
6/20
|
6/25
|
|
|
| Nandipati, Giridhar |
University of Central Florida |
|
6/21
|
6/26
|
|
|
| Novotny, Mark |
Mississippi State University |
|
|
|
| Perez, Danny |
Los Alamos National Laboratory |
|
6/20
|
6/26
|
|
|
| Peters, Baron |
UCSB |
|
6/20
|
6/26
|
|
|
| Rahman, Talat |
University of Central Florida |
|
6/20
|
6/24
|
Y |
|
| Schwartz, Steven |
Albert Einstein College of Medicine |
|
6/20
|
6/26
|
|
|
| Venturoli, Maddalena |
New York University |
|
6/20
|
6/26
|
Y |
|
| Voter, Arthur |
Los Alamos National Laboratory |
|
6/20
|
6/27
|
|
|
| Wang, Jin |
SUNY at Stony Brook |
|
6/20
|
6/25
|
Y |
|
| Woolf, Tom |
Johns Hopkins University |
|
6/20
|
6/27
|
|
|
| Yang, Wei |
Florida State University |
|
6/18
|
6/25
|
|
|
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