--- trunk/tengDissertation/Langevin.tex 2006/07/17 20:01:05 2941 +++ trunk/tengDissertation/Langevin.tex 2006/07/18 15:23:09 2949 @@ -576,17 +576,7 @@ -0.1988 $\rm{\AA}$), as well as the resistance tensor, 0.2057&0&0&0&3.219&10.7373\\ \end{array}} \right). \] -%\[ -%\left( {\begin{array}{*{20}c} -%0.9261 & 1.310e-14 & -7.292e-15&5.067e-14&0.08585&0.2057\\ -%3.968e-14& 0.9270&-0.007063& 0.08585&6.764e-14&4.846e-14\\ -%-6.561e-16&-0.007063&0.7494&0.2057&4.846e-14&1.5036e-14\\ -%5.067e-14&0.0858&0.2057& 58.64& 8.563e-13&-8.5736\\ -%0.08585&6.764e-14&4.846e-14&1.555e-12&48.30&3.219&\\ -%0.2057&4.846e-14&1.5036e-14&-3.904e-13&3.219&10.7373\\ -%\end{array}} \right). -%\] - +where the units for translational, translation-rotation coupling and rotational tensors are $\frac{kcal \cdot fs}{mol \cdot \rm{\AA}^2}$, $\frac{kcal \cdot fs}{mol \cdot \rm{\AA} \cdot rad}$ and $\frac{kcal \cdot fs}{mol \cdot rad^2}$ respectively. Curves of the velocity auto-correlation functions in Fig.~\ref{langevin:vacf} were shown to match each other very well. However, because of the stochastic nature, simulation using Langevin @@ -594,8 +584,7 @@ probably due to the reason that the viscosity using in study the rotational motion of the molecules, we also calculated the auto-correlation function of the principle axis of the second GB particle, $u$. The discrepancy shown in Fig.~\ref{langevin:uacf} was -probably due to the reason that the viscosity using in the -simulations only partially preserved the dynamics of the system. +probably due to the reason that we used the experimental viscosity directly instead of calculating bulk viscosity from simulation. \begin{figure} \centering