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.
- Research Organization:
- Los Alamos National Laboratory, Los Alamos, New Mexico 87545
- OSTI ID:
- 5142362
- Journal Information:
- J. Chem. Phys.; (United States), Vol. 83:10
- Country of Publication:
- United States
- Language:
- English
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Related Subjects
GENERAL PHYSICS
THERMODYNAMIC PROPERTIES
EQUILIBRIUM
EQUATIONS OF MOTION
ERRORS
STATISTICAL MECHANICS
DIFFERENTIAL EQUATIONS
EQUATIONS
MECHANICS
PARTIAL DIFFERENTIAL EQUATIONS
PHYSICAL PROPERTIES
657006* - Theoretical Physics- Statistical Physics & Thermodynamics- (-1987)