Workshop Details
Searching for Reaction Coordinates and Order Parameters
07/07/2014 - 07/11/2014
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


If you are interested in attending a meeting, but have not received an invitation, please contact the workshop organizer about availability before registering. Most TSRC meetings are very small, typically only about 25 people. If you have registered for a meeting you were no invited to, you may be subject to a $100 fee.

Registration fee includes four lunches.

Meeting Venue:

Telluride Intermediate School
725 West Colorado Telluride CO 81435

Searching for Reaction Coordinates and Order Parameters Registered Meeting Participants:
Participant Organization
Abrams, Cameron Drexel University
Bolhuis, Peter University of Amsterdam
Chen, Liao University of Texas at San Antonio
Chill, Samuel The University of Texas at Austin
Clementi, Cecilia Rice University
Elber, Ron University of Texas at Austin
Henkelman, Graeme University of Texas at Austin
Huo, Shuanghong Clark University
Kastner, Johannes University of Stuttgart
Leimkuhler, Benedict University of Edinburgh
Makarov, Dmitrii UT Austin
Orland, Henri Institut de Physique Théorique, CEA-Saclay
Perez, Danny Los Alamos National Laboratory
Peters, Baron UCSB
Theodorou, Doros National Technical University of Athens
van Erp, Titus NTNU
Voter, Arthur Los Alamos National Laboratory
Wong, Chung University of Missouri-St Louis
Xiao, Penghao The university of texas at austin

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