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Tonnam Balankura edited section_Supporting_Information_subsection_Kinetic__.tex
almost 9 years ago
Commit id: 0b803dcddd975ea041c82a66f1fdf4377585c34f
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\omega_i (\xi) = K/2 (\xi - \xi^{ref}_i)^2
\end{equation}
where $K$ is harmonic bias constant, $\xi$ is the reaction coordinate, and $\xi^{ref}_i$ is the reference point of each window $i$.
For our model, the harmonic bias constant of 16.14 kcal mol^{-1} Angstrom^{-2} is sufficient to enhance the sampling. We sampled 100 windows, with window spacing of 0.38 Angstrom.
\subsection{Transition-State Theory}