| 98 |
|
estimation of friction tensor from hydrodynamics theory into the |
| 99 |
|
sophisticated rigid body dynamics. |
| 100 |
|
|
| 101 |
< |
\section{Method{\label{methodSec}}} |
| 101 |
> |
\section{Computational methods{\label{methodSec}}} |
| 102 |
|
|
| 103 |
|
\subsection{\label{introSection:frictionTensor}Friction Tensor} |
| 104 |
|
Theoretically, the friction kernel can be determined using velocity |
| 360 |
|
where $x_OR$, $y_OR$, $z_OR$ are the components of the vector |
| 361 |
|
joining center of resistance $R$ and origin $O$. |
| 362 |
|
|
| 363 |
< |
\subsection{Langevin dynamics for rigid particles of arbitrary shape} |
| 363 |
> |
\subsection{Langevin dynamics for rigid particles of arbitrary shape\label{LDRB}} |
| 364 |
|
|
| 365 |
|
Consider a Langevin equation of motions in generalized coordinates |
| 366 |
|
\begin{equation} |
| 517 |
|
|
| 518 |
|
\section{Results and discussion} |
| 519 |
|
|
| 520 |
< |
\begin{figure} |
| 521 |
< |
\centering |
| 522 |
< |
\includegraphics[width=\linewidth]{one_banana.eps} |
| 523 |
< |
\caption[]{.} \label{langevin:banana} |
| 524 |
< |
\end{figure} |
| 520 |
> |
The Langevin algorithm described in Sec.~\ref{LDRB} has been |
| 521 |
> |
implemented in {\sc oopse}\cite{Meineke2005} and applied to several |
| 522 |
> |
test systems. |
| 523 |
|
|
| 524 |
+ |
\subsection{Langevin dynamics of} |
| 525 |
+ |
|
| 526 |
|
\begin{figure} |
| 527 |
|
\centering |
| 528 |
|
\includegraphics[width=\linewidth]{temperature.eps} |
| 529 |
|
\caption[]{.} \label{langevin:temperature} |
| 530 |
|
\end{figure} |
| 531 |
|
|
| 532 |
+ |
\subsection{LD of banana-shaped molecule} |
| 533 |
+ |
|
| 534 |
+ |
\begin{figure} |
| 535 |
+ |
\centering |
| 536 |
+ |
\includegraphics[width=\linewidth]{one_banana.eps} |
| 537 |
+ |
\caption[]{.} \label{langevin:banana} |
| 538 |
+ |
\end{figure} |
| 539 |
+ |
|
| 540 |
|
\section{Conclusions} |
