An extended autoencoder model for reaction coordinate discovery in rare event molecular dynamics datasets

The reaction coordinate (RC) is the principal collective variable or feature that determines the progress along an activated or reactive process. In a molecular simulation using enhanced sampling, a good description of the RC is crucial for generating sufficient statistics. Moreover, the RC provides...

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Bibliographic Details

Published in:	The Journal of chemical physics Vol. 155; no. 6; p. 064103
Main Authors:	Frassek, M, Arjun, A, Bolhuis, P G
Format:	Journal Article
Language:	English
Published:	14.08.2021
ISSN:	1089-7690, 1089-7690
Online Access:	Get more information
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