diff --git a/doc/colvars-refman-main.tex b/doc/colvars-refman-main.tex index 978dbf594..0e510c5db 100644 --- a/doc/colvars-refman-main.tex +++ b/doc/colvars-refman-main.tex @@ -5823,8 +5823,14 @@ At long simulation times, eABF produces a flat histogram of the extended variable $\lambda$, and a flattened histogram of $\xi$, whose exact shape depends on the strength of the coupling as defined by \texttt{extendedFluctuation} in the colvar. -Coupling should be somewhat loose for faster exploration and convergence, but strong -enough that the bias does help overcome barriers along the colvar $\xi$.\cite{Lesage2017} + +Coupling should be strong enough that the bias helps overcome barriers along the colvar.\cite{Lesage2017} +A value of \texttt{extendedFluctuation} equal to the bin width is often reasonable. +In the limit of strong coupling (small \texttt{extendedFluctuation}), the eABF free energy surface +(\texttt{.pmf} file) becomes close to the true one, making the asymptotically more accurate but +noisier CZAR estimator (\texttt{.czar.pmf} file) unnecessary. +In practice, we recommend comparing these two free energy surfaces to decide which one to use. + Distribution of the colvar may be assessed by plotting its histogram, which is written to the \outputName\texttt{.zcount} file in every eABF simulation. Note that a \texttt{histogram} bias (\ref{sec:colvarbias_histogram})