ICAMS / Interdisciplinary Centre for Advanced Materials Simulation
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Nonlinear reaction coordinate analysis in the reweighted path ensemble

W. Lechner, J. Rogal, J. Juraszek, B. Ensing, P. G. Bolhuis.

Journal of Chemical Physics, 133, 174110, (2010)

We present a flexible nonlinear reaction coordinate analysis method for the transition path ensemble based on the likelihood maximization approach developed by Peters and Trout [J. Chem. Phys. 125, 054108 (2006)]. By parametrizing the reaction coordinate by a string of images in a collective variable space, we can optimize the likelihood that the string correctly models the committor data obtained from a path sampling simulation. The collective variable space with the maximum likelihood is considered to contain the best description of the reaction. The use of the reweighted path ensemble [J. Rogal et al., J. Chem. Phys. 133, 174109 (2010)] allows a complete reaction coordinate description from the initial to the final state. We illustrate the method on a z-shaped two-dimensional potential. While developed for use with path sampling, this analysis method can also be applied to regular molecular dynamics trajectories.

DOI: 10.1063/1.3491818
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