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Martin Kurečka
Plumed AlphaFold
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41904e56
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Commit
41904e56
authored
7 years ago
by
Massimiliano Bonomi
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fixed a few typos
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user-doc/tutorials/a-trieste-4.txt
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41904e56
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@@ -15,7 +15,7 @@ Once this tutorial is completed students will be able to:
- Calculate the free energy from a metadynamics run
- Compute the error associated to the reconstructed free energy
- Evaluate the convergence of a metadynamics simulation
- Asse
rt
the choice of the collective variables
- Asse
ss
the choice of the collective variables
\section trieste-4-resources Resources
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@@ -376,7 +376,7 @@ easily calculate the "unbiasing weights" using the umbrella-sampling-like approa
# find maximum value of bias
bmax=`awk 'BEGIN{max=0.}{if($1!="#!" && $4>max)max=$4}END{print max}' COLVAR`
# print phi value and weights
# print phi value
s
and weights
awk '{if($1!="#!") print $2,exp(($4-bmax)/kbt)}' kbt=2.494339 bmax=$bmax COLVAR > phi.weight
\endverbatim
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