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

BioExcel’s webinar series continue with a presentation by Berk Hess

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Abstract

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.

Presenters

Berk Hess

Berk Hess, Professor of Theoretical Biophysics at KTH

Berk Hess is a professor of Theoretical Biophysics at KTH. He has designed algorithms for the GROMACS simulation package for over two decades. His current research focuses on advanced sampling methods and studying wetting of surfaces at the molecular scale.

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Title: Accelerating sampling in GROMACS with the AWH method

Date: 24th September, 2019
Time: 14:00 BST / 15:00 CEST

Registration URL: https://attendee.gotowebinar.com/register/7632684777151776780

Webinar ID: 777-039-035

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