Complexity of classical dynamics of molecular systems. I. Methodology


Methods for the calculation of complexity have been investigated as a possible alternative for the analysis of the dynamics of molecular systems. “Computational mechanics” is the approach chosen to describe emergent behavior in molecular systems that evolve in time. A novel algorithm has been developed for symbolization of a continuous physical trajectory of a dynamic system. A method for calculating statistical complexity has been implemented and tested on representative systems. It is shown that the computational mechanics approach is suitable for analyzing the dynamic complexity of molecular systems and offers new insight into the process.

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Divisions: College of Engineering & Physical Sciences > Systems analytics research institute (SARI)
Additional Information: © 2002 American Institute of Physics. This article may be downloaded for personal use only. Any other use requires prior permission of the author and AIP Publishing. The following article appeared in J. Chem. Phys. 117, 9611 (2002); and may be found at
Uncontrolled Keywords: complexity,classical dynamics,molecular systems ,methodology
Publication ISSN: 1089-7690
Last Modified: 06 May 2024 07:08
Date Deposited: 08 Dec 2014 15:35
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Related URLs: http://www.scop ... tnerID=8YFLogxK (Scopus URL)
http://scitatio ... .1063/1.1518010 (Publisher URL)
PURE Output Type: Article
Published Date: 2002
Published Online Date: 2002-11-12
Authors: Nerukh, Dmitry (ORCID Profile 0000-0001-9005-9919)
Karvounis, George
Glen, Robert C.



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