GROMACS workshop

Learn to code in GROMACS

The aim of the workshop is to provide attendees with the basis for coding in GROMACS and contributing to the GROMACS developer community. The workshop consists of lectures, Q&A sessions, and hands-on sessions with mentoring and covers the following topics:

• software structure and interface

• GROMACS GitLab and version control

• CI and testing

• best practice in the GMX developer community

All the trainers and mentors belong to the GROMACS team.

Audience: This workshop is aimed at people interested in coding in GROMACS and having previous coding experience

Pre-requisites: a background in molecular dynamics simulations (preferably minimum expertise in using GROMACS), experience in programming (preferably in C++ because that is the language in which GROMACS is written), and basic Linux skills.

Please consult the following materials, if you’re uncertain of your skills:

• Linux commands, bash shell, a quiz and a link to intro course

• short guide to version control with Git

• GROMACS tutorial on ​​Introduction to Molecular Dynamics

Where and When The location and date for next edition has to be announced

2023 Edition

KTH main campus Royal Institute of Technology, Stockholm, Sweden 7-8 September 2023

Lectures

• GROMACS structure and interface (Mark Abraham),

• GROMACS GitLab and version control (Sebastian Wingbermuehle)

• Testing and testing infrastructure (Andrey Alekseenko),

• Everything around coding (Berk Hess)

Lecture materials doi:10.5281/zenodo.10276348