How to compute transition times? | Vidéo | Carmin.tv

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How to compute transition times?

By Tony Lelièvre

Appears in collection : CEMRACS 2021: Data Assimilation and Model Reduction in High Dimensional Problems / CEMRACS 2021: Assimilation de données et réduction de modèle pour des problêmes en grande dimension

We illustrate how the Hill relation and the notion of quasi-stationary distribution can be used to analyse the error introduced by many algorithms that have been proposed in the literature, in particular in molecular dynamics, to compute mean reaction times between metastable states for Markov processes. We present in particular how this analysis gives rigorous foundations to methods using splitting algorithms to sample the reactive trajectories.

Information about the video

Date of recording 28/07/2021
Date of publication 16/08/2021
Institution CIRM
Licence CC BY NC ND
Language English
Audience Researchers
Director(s) Guillaume Hennenfent
Format MP4

Citation data

DOI 10.24350/CIRM.V.19788103
Cite this video Lelièvre, Tony (28/07/2021). How to compute transition times?. CIRM. Audiovisual resource. DOI: 10.24350/CIRM.V.19788103
URL https://dx.doi.org/10.24350/CIRM.V.19788103

Domain(s)

Bibliography

CÉROU, Frédéric, GUYADER, Arnaud, LELIEVRE, Tony, et al. A multiple replica approach to simulate reactive trajectories. The Journal of chemical physics, 2011, vol. 134, no 5, p. 054108. - https://doi.org/10.1063/1.3518708
BRÉHIER, Charles-Edouard, GAZEAU, Maxime, GOUDENÈGE, Ludovic, et al. Unbiasedness of some generalized adaptive multilevel splitting algorithms. The Annals of Applied Probability, 2016, vol. 26, no 6, p. 3559-3601. - http://dx.doi.org/10.1214/16-AAP1185
TEO, Ivan, MAYNE, Christopher G., SCHULTEN, Klaus, et al. Adaptive multilevel splitting method for molecular dynamics calculation of benzamidine-trypsin dissociation time. Journal of chemical theory and computation, 2016, vol. 12, no 6, p. 2983-2989. - https://doi.org/10.1021/acs.jctc.6b00277
BAUDEL, Manon, GUYADER, Arnaud, et LELIÈVRE, Tony. On the Hill relation and the mean reaction time for metastable processes. arXiv preprint arXiv:2008.09790, 2020. - https://arxiv.org/abs/2008.09790

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