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A new method of error analysis for molecular simulations

✍ Scribed by G.L. Deitrick; L.E. Scriven; H.T. Davis

Publisher
Elsevier Science
Year
1991
Tongue
English
Weight
511 KB
Volume
62
Category
Article
ISSN
0010-4655

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✦ Synopsis

This paper compares the performance of the autocovariance integration method with the standard block variance method for estimating the random error of simulation results, and presents computer code with which the newer autocovariance analysis has been applied.

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## Abstract MDAnalysis is an object‐oriented library for structural and temporal analysis of molecular dynamics (MD) simulation trajectories and individual protein structures. It is written in the Python language with some performance‐critical code in C. It uses the powerful NumPy package to expose