Workshop Details
Searching for Reaction Coordinates and Order Parameters
06/23/2008 - 06/27/2008
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


FYI some general info about housing:
TSRC offers a wide range of lodging options. Single bedroom
accommodations with kitchen start at $675/week, and 2- and 3-bedroom condos start at $970 and $1160/week,
respectively. Some condos have 2 beds per bedroom, or also have a loft, which may be a good option for students and postdocs or anyone looking to save money. Condos range from Basic or Value to Luxury depending upon your preferences. TSRC also offers excellent hotel rooms through Camel's Garden Hotel and Ice House, with daily maid-service and other hotel style amenities.

If you wish to share a condo with one or more other TSRC participants, you should work this out in advance of registering. In particular, one person should be designated as the head roommate. The person chosen head
roommate must register first as the head roommate. Then the other roommates register, indicating the name of the head roommate. f you need email addresses of the other invited participants, contact your workshop organizer.

Meeting Venue:

Telluride Intermediate School
725 West Colorado Telluride CO 81435

Searching for Reaction Coordinates and Order Parameters Registered Meeting Participants:
Participant Organization
Cadilhe, Antonio Theoretical Division, T-12, Los Alamos National La
Cardenas, Alfredo University of South Florida
Chen, Liao University of Texas at San Antonio
Clementi, Cecilia Rice University
Dickson, Brad University of Texas at Austin
Dinner, Aaron The University of Chicago
Elber, Ron University of Texas-Austin
Fejer, Szilard University of Cambridge
Fichthorn, Kristen Penn State University
Huo, Shuanghong Clark University
Kirmizialtin, Serdal The University of Texas
Makarov, Dmitrii University of Texas at Austin
Perez, Danny Theoretical Division T-12, Los Alamos National Lab
Quaytman, Sara Albert Einstein College of Medicine
Schwartz, Steven Dept. of Biophysics
Vanden-Eijnden, Eric Courant Institute
Voter, Art Los Alamos National Laboratory
Wales, David Cambridge University
Yaliraki, Sophia Imperial College London
Zuckerman, Daniel University of Pittsburgh
[CLONE] Clementi, Cecilia Rice University
[CLONE] Elber, Ron University of Texas-Austin
[CLONE] Fichthorn, Kristen Penn State University
[CLONE] Kirmizialtin, Serdal The University of Texas
[CLONE] Makarov, Dmitrii University of Texas at Austin

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