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paper/basic_training.pdf

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paper/basic_training.tex

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@@ -412,7 +412,7 @@ \subsubsection{Key concepts}
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%Bonded interactions
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Bonded interactions are those between atoms which are connected, or nearly so, and relating to the bonds connecting these atoms.
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In typical molecular simulations these consist of bond stretching terms, angle bending terms, and terms describing the rotation of torsional angles, as shown in Figure \ref{potentials_basic}.
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In typical molecular simulations these consist of bond stretching terms, angle bending terms, and terms describing the rotation of torsional angles, as shown in Figure \ref{potentials}.
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Torsions typically involve four atoms and are often of two types -- ``proper'' torsions, around bonds connecting groups of atoms, and ``improper''
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torsions which involve neighbors of a central atom; these are often used to ensure the appropriate degree of planarity or non-planarity around a particular group (such as planarity of an aromatic ring).
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It is important to note that the presence of bonded interactions between atoms does not necessarily preclude their also having nonbonded interactions with one another (see discussion of exclusions and 1-4 interactions, below).
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another, and atoms which are separated by only one intervening atom, partly to make it easier to ensure that these atoms have preferred geometries dictated by their defined equilibrium lengths/angles regardless of the nonbonded interactions which would otherwise be present.
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This neglect of especially short range nonbonded interactions between near neighbors is called ``exclusion'', and energy functions typically specify which interactions are excluded.
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\begin{figure}[h]
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\centering
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\includegraphics[width=\linewidth]{simplelandscapes.pdf}
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\caption{Energy landscapes. (a) A highly simplified landscape used to illustrate rate concepts and (b) a schematic of a more complex landscape with numerous minima and ambiguous state boundaries.}
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\label{landscapes}
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\end{figure}
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The transition to torsions, especially proper torsions, is where exclusions typically end.
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However, many all-atom energy functions commonly used in biomolecular simulations retain only \emph{partial} nonbonded interactions between terminal atoms involved in a torsion.
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The atoms involved in a torsion, if numbered beginning with 1, would be 1, 2, 3, and 4, so the terminal atoms could be called atoms 1 and 4, and nonbonded interactions between such atoms are called ``1-4 interactions''.

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