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estimation of friction tensor from hydrodynamics theory into the |
99 |
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sophisticated rigid body dynamics. |
100 |
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|
101 |
< |
\section{Method{\label{methodSec}}} |
101 |
> |
\section{Computational methods{\label{methodSec}}} |
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|
|
103 |
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\subsection{\label{introSection:frictionTensor}Friction Tensor} |
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Theoretically, the friction kernel can be determined using velocity |
360 |
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where $x_OR$, $y_OR$, $z_OR$ are the components of the vector |
361 |
|
joining center of resistance $R$ and origin $O$. |
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|
363 |
< |
\subsection{Langevin dynamics for rigid particles of arbitrary shape} |
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> |
\subsection{Langevin dynamics for rigid particles of arbitrary shape\label{LDRB}} |
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|
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Consider a Langevin equation of motions in generalized coordinates |
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\begin{equation} |
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|
518 |
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\section{Results and discussion} |
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|
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+ |
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} |
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+ |
\caption[]{.} \label{langevin:temperature} |
530 |
+ |
\end{figure} |
531 |
+ |
|
532 |
+ |
\subsection{LD of banana-shaped molecule} |
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+ |
|
534 |
+ |
|
535 |
+ |
\begin{figure} |
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+ |
\centering |
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|
\includegraphics[width=\linewidth]{one_banana.eps} |
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\caption[]{.} \label{langevin:banana} |
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\end{figure} |
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|
541 |
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\begin{figure} |
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|
\centering |
543 |
< |
\includegraphics[width=\linewidth]{temperature.eps} |
544 |
< |
\caption[]{.} \label{langevin:temperature} |
543 |
> |
\includegraphics[width=\linewidth]{roughShell.eps} |
544 |
> |
\caption[Rough Shell]{Rough Shell.} \label{langevin:roughShell} |
545 |
|
\end{figure} |
546 |
|
|
547 |
+ |
|
548 |
+ |
\begin{figure} |
549 |
+ |
\centering |
550 |
+ |
\includegraphics[width=\linewidth]{twoBanana.eps} |
551 |
+ |
\caption[Two Banana Shaped Molecules]{Two Banana Shaped Molecules.} |
552 |
+ |
\label{langevin:twoBanana} |
553 |
+ |
\end{figure} |
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+ |
|
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|
\section{Conclusions} |