A. Gorecki et al 2006 Europhys. Lett. 75 503 doi:10.1209/epl/i2006-10129-2
Causal relations in molecular dynamics from the multi-variate autoregressive model
A. Gorecki1, J. Trylska2 and B. Lesyng1,2
Show affiliationsWe show that Granger-type causality analysis can be applied to determine correlations between atomic motions. A multivariate autoregressive model and directed transfer functions were applied to analyze the causality in the dynamics of a linear chain of atoms and the malonaldehyde molecule. The presented methodology is promising, can be applied in post-processing of classical and quantum-classical molecular dynamics data, and to study the mechanisms of functioning of biomolecular systems.
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Issue 3 (August 2006)
Received 16 March 2006, accepted for publication 13 June 2006, in final form 13 June 2006
Published 5 July 2006
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Causal relations in molecular dynamics from the multi-variate autoregressive model
A. Gorecki et al 2006 Europhys. Lett. 75 503
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