@article{38276,
  keywords = {molecular-dynamics, diffusion maps, chemically reacting systems, finding saddle-points, invariant-manifolds, minimum energy paths, nudged elastic band, stochastic   simulation, string method, transition-states},
  author = {Thomas Frewen and Gerhard Hummer and Ioannis Kevrekidis},
  title = {Exploration of effective potential landscapes using coarse reverse integration},
  abstract = { <p>We describe a reverse integration approach for the exploration of low-dimensional effective potential landscapes. Coarse reverse integration initialized on a ring of coarse states enables efficient navigation on the landscape terrain: Escape from local effective potential wells, detection of saddle points, and identification of significant transition paths between wells. We consider several distinct ring evolution modes: Backward stepping in time, solution arc length, and effective potential. The performance of these approaches is illustrated for a deterministic problem where the energy landscape is known explicitly. Reverse ring integration is then applied to noisy problems where the ring integration routine serves as an outer wrapper around a forward-in-time inner simulator. Two versions of such inner simulators are considered: A Gillespie-type stochastic simulator and a molecular dynamics simulator. In these "equation-free" computational illustrations, estimation techniques are applied to the results of short bursts of inner simulation to obtain the unavailable (in closed-form) quantities (local drift and diffusion coefficient estimates) required for reverse ring integration; this naturally leads to approximations of the effective landscape. (C) 2009 American Institute of Physics. [doi:10.1063/1.3207882]</p> },
  year = {2009},
  journal = {Journal of Chemical Physics},
  volume = {131},
  pages = {134104},
  month = {10/2009},
  isbn = {0021-9606},
  language = {English},
}