22nd July - Bi-weekly GROMACS meeting - evening edition

Developers discussions
1

Dear all,

Next GROMACS developer meeting will be July 22, 2026 17:00 CEST on zoom. Everybody is welcome.

If there are any specific topics you wish to discuss, add to the agenda by editing this post before Monday. A defined agenda help that interested people will join the call.

Agenda:

  • <very brief description of the topic, and link to information on the ideas or to the issue> < who you are>
  • <very brief description of the topic, and link to information on the ideas or to the issue> < who you are>
  • Open questions

We usually reserve in total 20 min for each discussion topic and suggest max 10 min to present the problem followed by discussion.

Note: To be able to post or edit wiki post in the developers category, you need to member of the forum and send a request to join the GROMACS developers group using the following link

See you
Alessandra

When see google GROMACS calendar

Where: Join our Zoom Meeting (magic link)

Meeting ID: 692 7708 9234
Password: gmxdevs

Join by SIP:
69277089234@zoom.nordu.net

2

I would like to discuss Cmap free energy (!6042) · Merge requests · GROMACS / GROMACS · GitLab

3

Last meeting it was decided that the date of the technical review of the tabulated potential MR (!6086) is going to be discussed. Not sure if this is worth its own agenda entry, though.

I will have a few questions about what is expected of such a meeting. Most importantly: Will I be expected to guide attendees through the code step by step, or can I expect some familiarity with the contents of the MR from the audience?

4

A kind reminder GROMACS developer meeting will be July 22, 2026 17:00 CEST.

Agenda:

Where: Join our Zoom Meeting (magic link)

Meeting ID: 692 7708 9234
Password: gmxdevs

See you later
Alessandra

5

I will likely be joining several minutes late, it would be great it Golui can go first.

6

Brief summary of today call:

  • We discuss how in general to proceed for technical review discussion for a new functionality. The following was proposed Step 1: identify a target group within the developers of people (best to have people covering all aspect of the code). Step 2: coordinate a date Step 3: announce via forum or slack Step 4: to prepare and share material covering goal of the new functionality, description of the functionality, part of the GROMACS code covered/affected by the new functionality, code organization of new functionality and design strategy.
    Follow up: add a dedicated page to developer guides (Action Point for AV)
  • MR Discussion: Cmap free energy [!6042] (Cmap free energy (!6042) · Merge requests · GROMACS / GROMACS · GitLab)
  • Request about the possibility to storage selected-atom velocity in h5md format - Topic post-pone to a future call, to ensure that the presence of experts at the call
  • Presentation of MR on addition of integration signal to MDModulesNotifiers !5837
  • Discussion on muParser and Lepton see !6115
  • MR on adding mmCIF/PDBx format [!6127] (Add mmCIF/PDBx (efCIF) structure and trajectory I/O (!6127) · Merge requests · GROMACS / GROMACS · GitLab).

Finally we refresh information about the developer communication channel:

  1. biweekly developers meeting: call every second Wednesday (alternate morning 11:00 CET/CEST and evening edition 17:00 CET/CEST) announced via current forum
  2. GROMACS slack channel - for quick and specific/targeted discussion between developers
  3. post in developers discussion category (of this forum) for general discussion