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
Brooks, Bernard NIH
Cardenas, Alfredo University of Texas
Chill, Sam University
Elber, Ron University of Texas
Faccioli, Pietro Trento University
Fichthorn, Kristen Penn State University
Henkelman, Graeme The University of Texas at Austin
Huo, Shuanghong Clark University
Komatsuzaki, Tamiki Hokkaido University
Makarov, Dmitrii University
Novotny, Mark Mississippi State University
Pozun, Zachary University of Texas
Schwartz, Steven Albert Einstein College of medicine
Tao, Peng NIH
Terrell, Rye University of Texas at Austin
Voter, Arthur Los Alamos National Laboratory
Wang, Jin Stony Brook University

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