| 576 |
|
0.2057&0&0&0&3.219&10.7373\\ |
| 577 |
|
\end{array}} \right). |
| 578 |
|
\] |
| 579 |
< |
where the units for translational, translation-rotation coupling and |
| 580 |
< |
rotational tensors are $\frac{kcal \cdot fs}{mol \cdot \rm{\AA}^2}$, |
| 581 |
< |
$\frac{kcal \cdot fs}{mol \cdot \rm{\AA} \cdot rad}$ and $\frac{kcal |
| 582 |
< |
\cdot fs}{mol \cdot rad^2}$ respectively. Curves of the velocity |
| 583 |
< |
auto-correlation functions in Fig.~\ref{langevin:vacf} were shown to |
| 584 |
< |
match each other very well. However, because of the stochastic |
| 585 |
< |
nature, simulation using Langevin dynamics was shown to decay |
| 586 |
< |
slightly faster than MD. In order to study the rotational motion of |
| 587 |
< |
the molecules, we also calculated the auto-correlation function of |
| 588 |
< |
the principle axis of the second GB particle, $u$. The discrepancy |
| 589 |
< |
shown in Fig.~\ref{langevin:uacf} was probably due to the reason |
| 590 |
< |
that we used the experimental viscosity directly instead of |
| 591 |
< |
calculating bulk viscosity from simulation. |
| 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 |
| 583 |
> |
dynamics was shown to decay slightly faster than MD. In order to |
| 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 we used the experimental viscosity directly instead of calculating bulk viscosity from simulation. |
| 588 |
|
|
| 589 |
|
\begin{figure} |
| 590 |
|
\centering |
