PDC/Introduction to GROMACS Workshop (Sept 2020)

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Name PDC/Introduction to GROMACS Workshop (Sept 2020)
Description Introduction to GROMACS Workshop
Type of event Course
Location Stockholm
Start date 2020-09-03
End date 2020-09-04

Course location


Course overview

GROMACS is a free, open-source and high-performance software suite for molecular dynamics simulation and analysis. This workshop will provide an introduction to using GROMACS.

After attending the workshop, participants should have the knowledge and skills to be able to perform molecular dynamics simulations and simple free energy calculations using GROMACS.

The workshop will include online lectures and hands-on sessions on the following topics:

the basics of molecular dynamics simulations, introduction to free energy calculations and the capabilities of GROMACS. During the hands-on computer practical sessions attendees will work on protein simulation and solving free energy problems using GROMACS.

The workshop is being run jointly by PRACE, the main high-performance computing (HPC) resource provider in Europe, BioExcel (the leading European Centre of Excellence for Computational Biomolecular Research) and the Swedish National Infrastructure for Computing (SNIC).

Preliminary Schedule

Thursday 3 September 2020 (Day I)

09:00-09:10 welcome

09:10-10:10 lectures + Q&A session

10:10-10:40 lectures + Q&A session

11:40-13:00 lunch

13:00-14:30 tutorial

14:30-15:00 break

15:00-16:00 lectures + Q&A session

Friday 4 September 2020 (Day II)

09:00-10:00 lectures + Q&A session

10:00-10:30 break

10:30-11:30 lectures + Q&A session

11:30-13:00 lunch

13:00-15:00 tutorial

15:00-15:30 lecture and final remarks


Paul Bauer (KTH Royal Institute of Technology)

Berk Hess (KTH Royal Institute of Technology)

Erik Lindahl (KTH Royal Institute of Technology)

Szilárd Páll (KTH Royal Institute of Technology)

Alessandra Villa (KTH Royal Institute of Technology)

Artem Zhmurov (KTH Royal Institute of Technology)


To register for the course, visit https://www.pdc.kth.se/about/events/introduction-to-gromacs-workshop-1.995322