Abstract
| Original language | English |
|---|---|
| Pages (from-to) | 9611-9617 |
| Number of pages | 7 |
| Journal | Journal of Chemical Physics |
| Volume | 117 |
| Issue number | 21 |
| Early online date | 12 Nov 2002 |
| DOIs | |
| Publication status | Published - 2002 |
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Bibliographical note
© 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 https://doi.org/10.1063/1.1518010.Keywords
- complexity
- classical dynamics
- molecular systems
- methodology
Cite this
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Complexity of classical dynamics of molecular systems. I. Methodology. / Nerukh, Dmitry; Karvounis, George; Glen, Robert C.
In: Journal of Chemical Physics, Vol. 117, No. 21, 2002, p. 9611-9617.Research output: Contribution to journal › Article
TY - JOUR
T1 - Complexity of classical dynamics of molecular systems. I. Methodology
AU - Nerukh, Dmitry
AU - Karvounis, George
AU - Glen, Robert C.
N1 - © 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 https://doi.org/10.1063/1.1518010.
PY - 2002
Y1 - 2002
N2 - 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.
AB - 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.
KW - complexity
KW - classical dynamics
KW - molecular systems
KW - methodology
UR - http://www.scopus.com/inward/record.url?scp=0036906190&partnerID=8YFLogxK
UR - http://scitation.aip.org/content/aip/journal/jcp/117/21/10.1063/1.1518010
U2 - 10.1063/1.1518010
DO - 10.1063/1.1518010
M3 - Article
AN - SCOPUS:0036906190
VL - 117
SP - 9611
EP - 9617
JO - Journal of Chemical Physics
JF - Journal of Chemical Physics
SN - 0021-9606
IS - 21
ER -