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Umbrella-Integration
Commit 38023380 authored by Evelyne Deplazes's avatar Evelyne Deplazes
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Update README.md

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README.md
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...@@ -327,7 +327,7 @@ the input -t can be used to truncate the data used for the ...@@ -327,7 +327,7 @@ the input -t can be used to truncate the data used for the
calculation of the final PMF. Alternatively, the following global calculation of the final PMF. Alternatively, the following global
variables can be used to control whether variables can be used to control whether
non-converged data is used for the calculation of the final PMF. non-converged data is used for the calculation of the final PMF.
```
TRUNCATE_DATA_BASED_ON_CONVERGENCE_ANALYSIS = True TRUNCATE_DATA_BASED_ON_CONVERGENCE_ANALYSIS = True
If true, the data set for a given window is truncated and only the converged If true, the data set for a given window is truncated and only the converged
section (block) is used for calculating the final PMF. IF false, the data is not section (block) is used for calculating the final PMF. IF false, the data is not
...@@ -337,6 +337,7 @@ DONT_TRUNCATE_IF_NO_CONVERGED_REGION = True ...@@ -337,6 +337,7 @@ DONT_TRUNCATE_IF_NO_CONVERGED_REGION = True
if for a given window the convergence test fails and this flag is true the data if for a given window the convergence test fails and this flag is true the data
is not truncated ie the original is not truncated ie the original
data set is used to calculate the PMF. data set is used to calculate the PMF.
```
The code for the convergence analysis can be run as a stand-alone program for The code for the convergence analysis can be run as a stand-alone program for
any data file with x,y values any data file with x,y values
......
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