trunk/oopsePaper/DUFF.tex



\section{The DUFF Energy Functionals}
\label{sec:energyFunctionals}

The main energy functional set in OOPSE is DUFF (the Dipolar
Unified-atom Force Field). DUFF is a collection of parameters taken
from Seipman \emph{et al.}\cite{Siepmann1998} and Ichiye \emph{et
al.}\cite{liu96:new_model} The total energy of interaction is given by
Eq.~\ref{eq:totalPotential}:

\begin{multline}\label{eq:totalPotential}
V_{\text{lipid}} =
        \sum_{i}V_{i}^{\text{internal}}
        + \sum_i \sum_{j>i} \sum_{\alpha_i} 
        \sum_{\beta_j}V_{\text{LJ}}(r_{\alpha_{i}\beta_{j}}) \\
        +\sum_i\sum_{j>i}V_{\text{dp}}(r_{1_i,1_j},\Omega_{1_i},\Omega_{1_j})
\end{multline}


Revision:	666
Committed:	Tue Aug 5 21:38:16 2003 UTC (21 years, 1 month ago) by mmeineke
Content type:	application/x-tex
File size:	645 byte(s)
Log Message:	edited the header to be a revtex style two column layout.
#	User	Rev	Content
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