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
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 ).
Thursday 3 September 2020 (Day I)
|09:10-10:10||lectures + Q&A session|
|10:10-10:40||lectures + Q&A session|
|15:00-16:00||lectures + Q&A session|
Friday 4 September 2020 (Day II)
|09:00-10:00||lectures + Q&A session|
|10:30-11:30||lectures + Q&A session|
|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)
For more information, including details of how to register, see events.prace-ri.eu/event/1033 .
If you have any questions about the workshop, please contact: