Advanced topics in simulations with GROMACS @ ENCCS/BioExcel




In collaboration with BioExcel, ENCCS is offering an online workshop on advanced GROMACS simulations taught by Dr Mark Abraham, Dr Christian Blau, and Dr Artem Zhmurov.


January 12 – Using umbrella-sampling (“pulling”) simulations
January 13 – Using replica-exchange molecular dynamics
January 14 – Using applied-weight histogram methods (“AWH”)
January 15 – Computing trajectories efficiently on GPUs

The workshop will be all-virtual on 4 successive mornings January 12-15 2021, 9-12.30.

The sessions will include some presentations and some hands-on live-coding-style material. Some material will be delivered within virtual machines supplied to the students beforehand that they can install and run on their own computers, and some via access to remote compute clusters.

For more information on this or other events, visit

Contact person: Kjartan Thor Wikfeldt (

The agenda of this meeting is empty