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Copy file name to clipboardExpand all lines: paper/basic_training.tex
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@@ -676,9 +676,19 @@ \subsubsection{Production}
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A separate Best Practices document addresses these critical issues of convergence and error analysis (\url{https://github.com/dmzuckerman/Sampling-Uncertainty}).
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For more specific details on procedures and parameters used in production simulations, see the appropriate best practices document for the system of interest.
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\todo[inline, color={yellow!20}]{DLM: Probably need to add something here about how often to store data.}
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One other key consideration in production is what data to store, and how often.
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Storing data especially frequently can be tempting, but utilizes a great deal of storage space and does not actually provide significant value in most situations.
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Particularly, observations made in MD simulations are correlated in time (e.g. see \url{https://github.com/dmzuckerman/Sampling-Uncertainty}) so storing data more frequently than the autocorrelation time results in storage of essentially redundant data.
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Thus, storing data more frequently than intervals of the autocorrelation time is generally unnecessary.
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Disk space may also be a limiting factor that dictates the frequency of storing data, and should at least be considered.
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Trajectory snapshots can be particularly large.
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However, if there are no disk space limitations it may be best to avoid discarding uncorrelated data so sampling \emph{at} intervals of the autocorrelation time may be appropriate.
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If disk space proves limiting, various strategies can be used to reduce storage use, such as storing full-precision trajectory snapshots only less frequently and storing reduced-precision ones, or snapshots for only a portion of the system, more often.
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However, these choices will depend on the desired analysis.
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For many applications, it will likely be desirable to store energies and trajectory snapshots at the same time points in case structural analysis is needed along with analysis of energies.
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Since energies typically use far less space, however, these can be stored more often if desired.
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