Webinar and Tutorial on Accelerated Weight Histogram Method (AWH)
Two new tutorials on how to use AWH within the molecular dynamics engine, GROMACS.
In the first tutorial, AWH Basic Potential of Mean Force and Convergence Assessment , we will learn the theory behind AWH and how to use it to study the interactions of two small molecules in solution by deriving the potential of mean force. At the end of the tutorial, we will also compare the results to those obtained from another enhanced sampling technique, umbrella sampling.
In the second tutorial, AWH Advanced: Multiple Dimensions, Target Distributions, and Walkers, we will expand the theoretical discussion and add multi-dimensional reaction coordinates, modified target distributions, complex pulling coordinates, and finally introduce computational parallelization in the form of multiple walkers. This tutorial will result in complex free energy landscapes describing the conformational space of a small protein.
Link to webinar page including recording https://bioexcel.eu/webinar-mastering-the-accelerated-weight-histogram-method-from-principles-to-practice-2026-02-10/
Link to the Jupyter Notebook tutorials:
- AWH Basic Potential of Mean Force and Convergence Assessment
- AWH Advanced: Multiple Dimensions, Target Distributions, and Walkers
Feel free to ask any questions about the tutorial and webinar here. For general questions on AWH post to user discussions