diff --git a/user-doc/tutorials/a-trieste-4.txt b/user-doc/tutorials/a-trieste-4.txt index 01704caf1b216953e814d6069f6d14a170bde5c8..886362f1bb841be259be5fd6a4387f4017e54fd4 100644 --- a/user-doc/tutorials/a-trieste-4.txt +++ b/user-doc/tutorials/a-trieste-4.txt @@ -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 -- Assert the choice of the collective variables +- Assess the choice of the collective variables \section trieste-4-resources Resources @@ -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 values and weights awk '{if($1!="#!") print $2,exp(($4-bmax)/kbt)}' kbt=2.494339 bmax=$bmax COLVAR > phi.weight \endverbatim