Webinar: What’s new in GROMACS 2021 (2021-02-18)

Fast, Felixible, Free, GROMACS

BioExcel’s webinar series continues with a presentation by Paul Bauer and Berk Hess

View slides on Zenodo

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Abstract

This webinar gives a short overview about the new features that have been included in the recently released 2021 version of GROMACS. We will talk about the newly implemented multiple time stepping code, new additions to the pressure coupling algorithms and how to use AWH to run your free energy perturbation simulations. The talk will also mention some remaining leftovers from removing the legacy group scheme, and planned developments for this year.

Presenters

Paul Bauer

Paul finished his PhD in 2017 at Uppsala University, working on computational enzymology to understand enantioselective enzyme catalysis with Lynn Kamerlin. There he started to work on the in-house simulation engine during his final year. After finishing he started his current position as scientific programmer and researcher in the Lindahl group to work on GROMACS, taking over the position as the development manager from Mark Abraham in October 2019.

Twitter: @MnpvAc

Berk Hess

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, aggregation of molecules, and studying wetting of surfaces at the molecular scale.

Register for webinar

Title: What’s new in GROMACS 2021

Date: 18th February, 2021
Time: 15:00 CET

Registration URL: https://attendee.gotowebinar.com/register/8860679847230584335

After registering you will receive an email with details of how to connect to the webinar.

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