Gradient pattern analysis of structural dynamics: application to molecular system relaxation

Reinaldo R. Rosa, Marcia R. Campos, Fernando M. Ramos, Nandamudi L. Vijaykumar, Susumu Fujiwara, Tetsuya Sato
2003 Brazilian journal of physics  
This paper describes an innovative technique, the gradient pattern analysis (GPA), for analysing spatially extended dynamics. The measures obtained from GPA are based on the spatio-temporal correlations between large and small amplitude fluctuations of the structure represented as a dynamical gradient pattern. By means of four gradient moments it is possible to quantify the relative fluctuations and scaling coherence at a dynamical numerical lattice and this is a set of proper measures of the
more » ... ttern complexity and equilibrium. The GPA technique is applied for the first time in 3D-simulated molecular chains with the objective of characterizing small symmetry breaking, amplitude and phase disorder due to spatio-temporal fluctuations driven by the spatially extended dynamics of a relaxation regime.
doi:10.1590/s0103-97332003000300023 fatcat:iysemosf3za4fb56nbl32ytw2u