论文信息 - Statistical errors in molecular dynamics averages

Statistical errors in molecular dynamics averages

A molecular dynamics calculation produces a time‐dependent fluctuating signal whose average is a thermodynamic quantity of interest. The average of the kinetic energy, for example, is proportional to the temperature. A procedure is described for determining when the molecular dynamics system is in equilibrium with respect to a given variable, according to the condition that the mean and the bandwidth of the signal should be sensibly constant in time. Confidence limits for the mean are obtained from an analysis of a finite length of the equilibrium signal. The role of serial correlation in this analysis is discussed. The occurence of unstable behavior in molecular dynamics data is noted, and a statistical test for a level shift is described.

D. Wallace | Sheila K. Schiferl | Duane C. Wallace | S. Schiferl

[1] F. Reif,et al. Fundamentals of Statistical and Thermal Physics , 1998 .

[2] F. Stillinger,et al. Packing Structures and Transitions in Liquids and Solids , 1984, Science.

[3] Thomas A. Weber,et al. Inherent pair correlation in simple liquids , 1984 .

[4] D. Wallace,et al. Thermodynamic properties of fluid sodium from molecular dynamics , 1983 .

[5] D. Wallace,et al. Ensemble corrections for the molecular-dynamics ensemble , 1983 .

[6] B. Holian,et al. Melting of pseudopotential sodium from molecular dynamics , 1983 .

[7] B. Holian,et al. Thermodynamic properties of solid sodium from quasiharmonic lattice dynamics and molecular dynamics , 1982 .

[8] H. C. Andersen. Molecular dynamics simulations at constant pressure and/or temperature , 1980 .

[9] W. J. Conover,et al. Practical Nonparametric Statistics , 1972 .

[10] S. Shapiro,et al. A Comparative Study of Various Tests for Normality , 1968 .

[11] E. S. Pearson. Biometrika tables for statisticians , 1967 .

[12] G. W. Snedecor. STATISTICAL METHODS , 1967 .

[13] S. Shapiro,et al. An Analysis of Variance Test for Normality (Complete Samples) , 1965 .

[14] A. Stuart. The Efficiencies of Tests of Randomness Against Normal Regression , 1956 .

[15] Anders Hald,et al. Statistical Theory with Engineering Applications , 1952 .

[16] J. Devreese,et al. Ab initio calculation of phonon spectra , 1983 .

[17] J. V. Bradley. Distribution-Free Statistical Tests , 1968 .