BioExcel Webinar #39: Accelerating sampling in GROMACS with the AWH method (2019-09-24)

Simulation of conformational transitions in bio-molecules is often problematic because transitions occur over timescales that are longer than what can be simulated. If one has a good reaction coordinate, transitions can be accelerated by up to several orders of magnitude by applying a biasing potential. In this webinar we will show how the Accelerated Weight Histogram method can be used in the GROMACS simulation package to adaptively accelerate sampling in an automated fashion and obtain equilibrium properties. We will discuss the method itself and show applications to DNA and permeation through a membrane protein. To watch the webinar go on the BioExcel YouTube channel: lin