ICAMS / Interdisciplinary Centre for Advanced Materials Simulation

Events

Reweighting the path ensemble in transition path sampling

Date: 15.10.2010
Place: The University of Texas at Austin, Austin, USA

Jutta Rogal

We introduce a reweighting scheme for the path ensembles in the transition interface sampling framework. The reweighting allows for the analysis of free energy landscapes and committor projections in any collective variable space. We illustrate the reweighting scheme on a two dimensional potential with a nonlinear reaction coordinate and on a more realistic simulation of the Trp-cage folding process. We suggest that the reweighted path ensemble can be used to optimize possible nonlinear reaction coordinates.

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