--- trunk/tengDissertation/Langevin.tex 2006/07/18 14:19:49 2945 +++ trunk/tengDissertation/Langevin.tex 2006/07/18 14:32:45 2947 @@ -576,20 +576,17 @@ where the units for translational, translation-rotatio 0.2057&0&0&0&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 dynamics was shown to decay -slightly faster than MD. In order to 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 we used the experimental viscosity directly instead of -calculating bulk viscosity from simulation. +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 +dynamics was shown to decay slightly faster than MD. In order to +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 we used the experimental viscosity directly instead of calculating bulk viscosity from simulation. + \begin{figure} \centering \includegraphics[width=\linewidth]{roughShell.eps}