Introduction to MD simulations using GROMACS

Lecture for the workshop "Introduction to GROMACS Workshop: Online SNIC/PRACE workshop in collaboration with BioExcel" 

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).