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BioExcel/ENCCS workshop – Advanced topics in simulations with GROMACS

Name: BioExcel/ENCCS workshop – Advanced topics in simulations with GROMACS
Start: 2021-01-12T09:00:00+01:00
End: 2021-01-15T12:30:00+01:00
Location: Online

12 Jan 2021 • 09:00 - 15 Jan 2021 • 12:30 CET

Free

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

The workshop will be all-virtual on 4 successive mornings January 12-15 2021, 09:00-12:30.

Topics

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 sessions will include some presentations and some hands-on live-coding-style material.

Registration

Registration is closed.

Contact person: Kjartan Thor Wikfeldt (kjartan.thor.wikfeldt@it.uu.se)

Workshop Notes

You can find anonymised workshop notes at https://hackmd.io/@enccs/gromacs-jan-2021.

Details

Start:: 12 Jan 2021 • 09:00 CET
End:: 15 Jan 2021 • 12:30 CET
Cost:: Free
Event Categories:: Collaboration Event, ENCCS Event, Workshop
Event Tags:: bioexcel, gromacs

Venue

: Online

Organizers

: ENCCS
: BioExcel

This project has received funding from the European High-Performance Computing Joint Undertaking (JU) under grant agreement No 951732. The JU receives support from the European Union’s Horizon 2020 research and innovation programme and its associated countries .