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JIMonroe
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Added MC barostat information
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paper/basic_training.pdf

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paper/basic_training.tex

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@@ -858,6 +858,20 @@ \subsubsection{Popular and Notable Barostats}
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\end{enumerate}
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\subparagraph{Monte Carlo Barostats}
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\begin{enumerate}[listparindent=\parindent]
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\item \textbf{MC Barostat}
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Constant pressure may also be achieved by periodically performing Monte Carlo moves that adjust the system volume.
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For an explanation of how such moves are accepted or rejected, see ``Monte Carlo simulations in other ensembles'' in ~\citet{ShellNotes}.
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These MC barostats are computationally advantageous in that the Virial need not be computed, and they may be easily extended to accommodate anisotropic systems.
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However, they rigorously only explore the correct distribution of volumes in the NPT ensemble without any attempt at preserving the dynamic fluctuations involved in this sampling.
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Unlike for extended system barostats, there is no sense of relaxation time over which the volume of the system responds.
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Instead, the rate at which the volume may respond is limited by the frequency with which MC moves are performed and the maximum allowed change in volume.
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Thus, long-time dynamics are not accurately reproduced in any sense for MC barostats.
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\end{enumerate}
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\subsubsection{Summary}
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In summary, there are three types of barostats usually implemented in molecular dynamics codes which can greatly affect the data you are collecting from the system.

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