GROMACS workshop

Learn to code in GROMACS

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

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:

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:

Preliminary Schedule

Day 1: 7 September 2023

  • 9:00-12:30 Software structure and interface (lecture + Q&A + hands-on)

  • 13:30-17:00 GROMACS GitLab and version control (lecture + Q&A + hands-on)

Day 2: 8 September 2023

  • 9:00-12:30 CI and testing (lecture + Q&A + hands-on)

  • 13:30-17:00 Best practice in the GROMACS developer community (lecture + discussion + roundtable)

Location PDC Center for High Performance Computing - KTH Royal Institute of Technology, Stockholm, Sweden

Maximum number attendees: 10 (on site).

Registration contact GROMACS training (training@gromacs.org) explaining briefly:

  • who you are and where you work

  • how you meet the pre-requisites for the course

  • why you want to attend the course

  • and include a letter of support from a supervisor or colleague

The registration is close. Invitations will follow in the next week.

After acceptance, the candidates will be requested to forward their hotel or flight booking in order to confirm the place. This helps us ensure that the available places are filled. Further instructions will follow.