Introduction to GROMACS Workshop

Online SNIC/PRACE workshop in collaboration with BioExcel

Time: Thu 2020-09-03 09.00 - Fri 2020-09-04 15.30

Location: online

Introduction to GROMACS Workshop

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

Speakers and Trainers

  • 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)

Registration

For more information, including details of how to register, see events.prace-ri.eu/event/1033 .

Contact

If you have any questions about the workshop, please contact: