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
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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 | ||||