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Tonnam Balankura edited section_Supporting_Information_subsection_Kinetic__.tex
almost 9 years ago
Commit id: da8b9329f71e222f067dc8cdcaa9491cc0c52002
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diff --git a/section_Supporting_Information_subsection_Kinetic__.tex b/section_Supporting_Information_subsection_Kinetic__.tex
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\Delta \xi^c < 3/ \sqrt{\beta K}
\end{equation}
where $\Delta \xi^c$ is the minimum window spacing recommended, and $\beta = 1/k_B T$. Sufficient overlapping in the histograms of 100 windows are confirmed, this ensure that statistical errors
are minimized from
umbrella integration. combining the windows are small. Exhaustive description of the
methods procedure for umbrella sampling and umbrella integration is described in \cite{K_stner_2011,Ka_stner_2005}.
The initial configuration is equilibrated for 20 ns using the Nose-Hoover isothermal-isobaric ensemble and canonical ensemble. Trajectory of each window converged after 12 ns sampling, with convergence determined by statistical tests described by \cite{Schiferl_1985}. Trajectories were pre-processed by the block-average method \cite{allen2008computer} to eliminate time correlations.