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\section{The DUFF Energy Functionals} |
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\label{sec:energyFunctionals} |
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The main energy functional set in OOPSE is DUFF (the Dipolar |
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Unified-atom Force Field). DUFF is a collection of parameters taken |
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from Seipman \emph{et al.}\cite{Siepmann1998}~and Ichiye \emph{et |
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from Seipman \emph{et al.}\cite{Siepmann1998} and Ichiye \emph{et |
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al.}\cite{liu96:new_model} The total energy of interaction is given by |
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Eq.~\ref{eq:totalPotential}. |
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\begin{equation} |
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Eq.~\ref{eq:totalPotential}: |
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\begin{multline}\label{eq:totalPotential} |
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V_{\text{lipid}} = |
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\sum_{i}V_{i}^{\text{internal}} |
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+ \sum_i \sum_{j>i} \sum_{\alpha_i} |
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\sum_{\beta_j} |
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V_{\text{LJ}}(r_{\alpha_{i}\beta_{j}}) |
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\sum_{\beta_j}V_{\text{LJ}}(r_{\alpha_{i}\beta_{j}}) \\ |
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+\sum_i\sum_{j>i}V_{\text{dp}}(r_{1_i,1_j},\Omega_{1_i},\Omega_{1_j}) |
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\label{eq:totalPotential} |
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\end{equation} |
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\end{multline} |
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