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Embed orientation-restraint example in the doc
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[update-doc]
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giacomofiorin committed Oct 16, 2024
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\end{cvcoptions}

\textbf{Tip: stopping the rotation of a protein.} To stop the

\paragraph*{Example: stopping the rotation of a protein.} To stop the
rotation of an elongated macromolecule in solution (and use an
anisotropic box to save water molecules), it is possible to define a
colvar with an \texttt{orientation} component, and restrain it through
the \texttt{harmonic} bias around the identity rotation, \texttt{(1.0,
0.0, 0.0, 0.0)}. Only the overall orientation of the macromolecule
is affected, and \emph{not} its internal degrees of freedom. The user
should also take care that the macromolecule is composed by a single
chain, or disable \texttt{wrapAll} otherwise.
is affected, and \emph{not} its internal degrees of freedom. \cvnamdonly{In NAMD, the user
should also take care that the macromolecule is composed by a single chain
, or disable \texttt{wrapAll} otherwise.}

\begin{cvexampleinput}
\-colvar~\{\\
\-~~name~Orient\\
\-~~orientation~\{\\
\-~~~~atoms~\{~\ldots~\}\\
\-~~~~refPositionsFile~reference.pdb\\
\-~~\}\\
\-\}\\
\-\\
\-harmonic~\{~~~~~~~~~~~~~\#~Define~a~harmonic~restraint\\
\-~~colvars~Orient~~~~~~~\#~acting~on~colvar~"Orient"\\
\-~~centers~~(1.0,~0.0,~0.0,~0.0)~~\#~center~the~unit~quaternion~(no~rotation)\\
\-~~forceConstant~500.0~~~~~~~~~~~~\#~unit~is~energy:~quaternions~are~dimensionless\\
\-\}\\
\end{cvexampleinput}


\cvsubsubsec{\texttt{orientationAngle}: angle of rotation from reference coordinates.}{sec:cvc_orientationAngle}
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