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Martin Kurečka
Plumed AlphaFold
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d1d8fd23
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d1d8fd23
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4 years ago
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Massimiliano Bonomi
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title of rew exercise
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user-doc/tutorials/a-master-ISDD-2.txt
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@@ -285,7 +285,7 @@ suggest that the simulation __might__ be converged.
\warning The two conditions listed above are necessary, but not sufficient to declare convergence.
For a quantitative analysis of the convergence of metadynamics simulations, please have a look below at \ref master-ISDD-2-ex-4.
\subsection master-ISDD-2-ex-3 Exercise 3: Reweighting
or how to
unbias a metadynamics simulation
\subsection master-ISDD-2-ex-3 Exercise 3: Reweighting
(
unbias
ing)
a metadynamics simulation
In the previous exercise we biased \f$\phi\f$ and computed the free energy as a function of
the same variable directly from the metadynamics bias potential using the utility \ref sum_hills.
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