Paper Citing NAMD - Abstract
Gorecki, A.; Trylska, J.; Lesyng, B.
Causal relations in molecular dynamics from the multi-variate autoregressive model
EUROPHYSICS LETTERS, 75:503-509, AUG 2006
We 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.
