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 âlanguageâ 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.
Telluride Intermediate School
725 West Colorado
Telluride CO 81435
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 | ||||