Bioexcel webinar: Mastering the Accelerated Weight Histogram Method: from Principles to Practice

Date: Jan 20th, 2026, 15:00 CEST / 16:00 EEST

The Accelerated Weight Histogram method (AWH) is an enhanced sampling technique for molecular dynamics simulations, capable of speeding up expensive computational tasks such as sampling protein conformational changes or computing binding free energies.

Here, we present two new tutorials on how to use AWH within the molecular dynamics engine, GROMACS. In the first tutorial, awh-basic, 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, 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.

We hope that these tutorials will demonstrate ways to use AWH to solve real scientific problems, for the novice and advanced user alike.

Speakers: Claudia Alleva, Cathrine Bergh

Duration: 1 Hour

Webinar will be hosted on ZOOM (install the latest Zoom application before the webinar)