| 576 |
|
0.2057&0&0&0&3.219&10.7373\\ |
| 577 |
|
\end{array}} \right). |
| 578 |
|
\] |
| 579 |
< |
%\[ |
| 580 |
< |
%\left( {\begin{array}{*{20}c} |
| 581 |
< |
%0.9261 & 1.310e-14 & -7.292e-15&5.067e-14&0.08585&0.2057\\ |
| 582 |
< |
%3.968e-14& 0.9270&-0.007063& 0.08585&6.764e-14&4.846e-14\\ |
| 583 |
< |
%-6.561e-16&-0.007063&0.7494&0.2057&4.846e-14&1.5036e-14\\ |
| 584 |
< |
%5.067e-14&0.0858&0.2057& 58.64& 8.563e-13&-8.5736\\ |
| 585 |
< |
%0.08585&6.764e-14&4.846e-14&1.555e-12&48.30&3.219&\\ |
| 586 |
< |
%0.2057&4.846e-14&1.5036e-14&-3.904e-13&3.219&10.7373\\ |
| 587 |
< |
%\end{array}} \right). |
| 588 |
< |
%\] |
| 589 |
< |
|
| 579 |
> |
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. |
| 580 |
|
Curves of the velocity auto-correlation functions in |
| 581 |
|
Fig.~\ref{langevin:vacf} were shown to match each other very well. |
| 582 |
|
However, because of the stochastic nature, simulation using Langevin |
| 584 |
|
study the rotational motion of the molecules, we also calculated the |
| 585 |
|
auto-correlation function of the principle axis of the second GB |
| 586 |
|
particle, $u$. The discrepancy shown in Fig.~\ref{langevin:uacf} was |
| 587 |
< |
probably due to the reason that the viscosity using in the |
| 598 |
< |
simulations only partially preserved the dynamics of the system. |
| 587 |
> |
probably due to the reason that we used the experimental viscosity directly instead of calculating bulk viscosity from simulation. |
| 588 |
|
|
| 589 |
|
\begin{figure} |
| 590 |
|
\centering |
