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\section{The DUFF Energy Functionals} |
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\section{The DUFF Energy Function} |
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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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The main energy function 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 Seipmann \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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The torsion functional has the form: |
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\begin{equation} |
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V_{\phi} = \sum ( k_1 \cos^3 \phi + k_2 \cos^2 \phi + k_3 \cos \phi + k_4) |
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V_{\phi} = \sum ( k_3 \cos^3 \phi + k_2 \cos^2 \phi + k_1 \cos \phi + k_0) |
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\label{eq:torsionPot} |
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\end{equation} |
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Here, the authors decided to use a potential in terms of a power |
