Workshop Details
Searching for Reaction Coordinates and Order Parameters
06/17/2012 - 06/21/2012
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

Searching for Reaction Coordinates and Order Parameters Registered Meeting Participants:
Participant Organization Arrival Information Departure Information Interested in Sharing Transportation?
Brooks, Bernard NIH 6/16
Cardenas, Alfredo University of Texas 6/16
Chen, Liao University of Texas at San Antonio
Chill, Sam University 6/16
Clementi, Cecilia Rice University
Elber, Ron University of Texas 6/16
Faccioli, Pietro Trento University 6/16
Fichthorn, Kristen Penn State University 6/16
Henkelman, Graeme The University of Texas at Austin 6/15
Huo, Shuanghong Clark University 6/16
Komatsuzaki, Tamiki Hokkaido University 6/16
Makarov, Dmitrii University 6/16
Novotny, Mark Mississippi State University 6/14
Orland, Henri CEA
Pozun, Zachary University of Texas 6/16
Schwartz, Steven Albert Einstein College of medicine 6/16
Tao, Peng NIH 6/16
Tapia, Lydia University of New Mexico
Tapia, Lydia University of New Mexico
Terrell, Rye University of Texas at Austin 6/16
Voter, Arthur Los Alamos National Laboratory 6/16
Wang, Jin Stony Brook University 6/17

Telluride Science Research Center
Post Office Box 2429, Telluride CO 81435
Tel: + 970.708.4426
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