Identification of simple reaction coordinates from complex dynamics
نویسندگان
چکیده
منابع مشابه
Identification of simple reaction coordinates from complex dynamics.
Reaction coordinates are widely used throughout chemical physics to model and understand complex chemical transformations. We introduce a definition of the natural reaction coordinate, suitable for condensed phase and biomolecular systems, as a maximally predictive one-dimensional projection. We then show that this criterion is uniquely satisfied by a dominant eigenfunction of an integral opera...
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In molecular dynamics and related fields one considers dynamical descriptions of complex systems in full (atomic) detail. In order to reduce the overwhelming complexity of realistic systems (high dimension, large timescale spread, limited computational resources) the projection of the full dynamics onto some reaction coordinates is examined in order to extract statistical information like free ...
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To interpret simulations of a complex system to determine the physical mechanism of a dynamical process, it is necessary to identify the small number of coordinates that distinguish the stable states from the transition states. We develop an automatic method for identifying these degrees of freedom from a database of candidate physical variables. In the method neural networks are used to determ...
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ژورنال
عنوان ژورنال: The Journal of Chemical Physics
سال: 2017
ISSN: 0021-9606,1089-7690
DOI: 10.1063/1.4974306