Workshop Details
Searching for Reaction Coordinates and Order Parameters
06/21/2010 - 06/25/2010
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

Registered Meeting Participants:
Participant Organization 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

Telluride Science Research Center
Post Office Box 2429, Telluride CO 81435
Tel: + 970.708.4426
Email: info@telluridescience.org
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