1 |
mmeineke |
664 |
|
2 |
|
|
|
3 |
mmeineke |
666 |
|
4 |
mmeineke |
664 |
\section{The DUFF Energy Functionals} |
5 |
mmeineke |
666 |
\label{sec:energyFunctionals} |
6 |
mmeineke |
664 |
|
7 |
|
|
The main energy functional set in OOPSE is DUFF (the Dipolar |
8 |
|
|
Unified-atom Force Field). DUFF is a collection of parameters taken |
9 |
mmeineke |
666 |
from Seipman \emph{et al.}\cite{Siepmann1998} and Ichiye \emph{et |
10 |
mmeineke |
664 |
al.}\cite{liu96:new_model} The total energy of interaction is given by |
11 |
mmeineke |
666 |
Eq.~\ref{eq:totalPotential}: |
12 |
|
|
|
13 |
|
|
\begin{multline}\label{eq:totalPotential} |
14 |
mmeineke |
664 |
V_{\text{lipid}} = |
15 |
|
|
\sum_{i}V_{i}^{\text{internal}} |
16 |
|
|
+ \sum_i \sum_{j>i} \sum_{\alpha_i} |
17 |
mmeineke |
666 |
\sum_{\beta_j}V_{\text{LJ}}(r_{\alpha_{i}\beta_{j}}) \\ |
18 |
mmeineke |
664 |
+\sum_i\sum_{j>i}V_{\text{dp}}(r_{1_i,1_j},\Omega_{1_i},\Omega_{1_j}) |
19 |
mmeineke |
666 |
\end{multline} |
20 |
mmeineke |
664 |
|
21 |
mmeineke |
666 |
|