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Umbrella-Integration
Commit 3fd0aa10 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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...@@ -265,7 +265,7 @@ umbrella_integration.py needs to be changed to the correct path. ...@@ -265,7 +265,7 @@ umbrella_integration.py needs to be changed to the correct path.
sys.path.append("../") sys.path.append("../")
``` ```
Two types of error analysis are performed: Two types of error analysis are performed:
1. Bootstrapping 1. Bootstrapping:
The error in the derivatives is calculated for each bin using The error in the derivatives is calculated for each bin using
a bootstrapping approach. the number of iterations for bootstrapping a bootstrapping approach. the number of iterations for bootstrapping
and the sample portion used for resampling (ie for creating subsets and the sample portion used for resampling (ie for creating subsets
...@@ -275,8 +275,8 @@ N_BOOTSTRAP_ITERATIONS = 100 ...@@ -275,8 +275,8 @@ N_BOOTSTRAP_ITERATIONS = 100
BOOTSTRAP_SAMPLE_PORTION = 0.05 BOOTSTRAP_SAMPLE_PORTION = 0.05
``` ```
for a description of bootstrapping see for a description of bootstrapping see
[Wikipedia] https://en.wikipedia.org/wiki/Bootstrapping_(statistics) https://en.wikipedia.org/wiki/Bootstrapping_(statistics)
2. Kästner & Thiel 2. Kästner & Thiel:
The variance in the derivatives is calculated using the approach described in The variance in the derivatives is calculated using the approach described in
Kästner & Thiel, J. Chem. Phys. (2006). Kästner & Thiel, J. Chem. Phys. (2006).
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