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danijoo
2018-06-17 22:42:43 +02:00
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@@ -15,6 +15,9 @@ For more details about the algorithm, see
Self-Learning Adaptive Umbrella Sampling Method for the Determination of Free Energy Landscapes in Multiple Dimensions (Wojtas-Niziurski, Meng, Roux, Bernèche, 2013) Self-Learning Adaptive Umbrella Sampling Method for the Determination of Free Energy Landscapes in Multiple Dimensions (Wojtas-Niziurski, Meng, Roux, Bernèche, 2013)
[(https://doi.org/10.1021/ct300978b)](https://doi.org/10.1021/ct300978b) [(https://doi.org/10.1021/ct300978b)](https://doi.org/10.1021/ct300978b)
![Example](https://raw.githubusercontent.com/danijoo/adaptiveumbrella/master/examples/example.gif)
## Usage ## Usage
Implement the UmbrellaRunner class according to your needs: Implement the UmbrellaRunner class according to your needs:
@@ -76,5 +79,3 @@ runner.max_iterations = 100
runner.run() runner.run()
``` ```
![Example](https://raw.githubusercontent.com/danijoo/adaptiveumbrella/master/examples/example.gif)