Analysis code and end-to-end distance histograms for: Beyond Gaussian Statistics in Polymer Melts
收藏资源简介:
End-to-end distance histograms and the analysis code supporting J. A. Martins, "Beyond Gaussian Statistics in Polymer Melts: Statistical Masking of Persistent Local Constraints" (2026). The deposit contains histograms of the chain end-to-end distance for atomistic molecular dynamics simulations of linear polyethylene melts at 600 K, for four chain lengths (C50, C100, C250, C500), together with a single-file Python script that fits each distribution with a Gaussian and with a q-Gaussian under a common contour-length constraint, and evaluates the reduced chi-squared, the residual RMSE, the non-Gaussianity parameter alpha_2, and quantile-quantile residuals. Running the script on the deposited histograms reproduces Figs. 1 and 2, Table 3 and Table S1 of the manuscript, and Figs. S1 and S2 of its supplementary material. The frame-by-frame quantities — the tail concentration, the Tsallis and Boltzmann-Gibbs entropies, and the segment classification — are produced by separate codes not included here. The atomistic trajectory configurations from which the histograms were computed are available from the author on reasonable request.



