25th June, biweekly GROMACS developer meeting - afternoon edition

Developers discussions
1

Dear all,
Next GROMACS developer meeting will be tomorrow, Wednesday, June 25, 2025 17:00 CEST on zoom. Everybody is welcome. If there are any specific topics you wish to discuss, just add to the agenda below.

Agenda:

  • Progress report on re-implementing tabulated potentials (2) (MR !5194) @Golui
  • <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. We suggest to use 5-10 min to present the problem and focus on a question that you want to address.

Note this is a wiki post: Everybody in the developer category can edit!
To be able to post on the developers category, you need to member of the forum and send a request to join the GROMACS developers group using the following link

Where : Join our Zoom Meeting (magic link)

2

Brief summary of today call:

  • Question on CMAP and free energy and GPU kernel. GPU kernel is not necessary since it can be offloaded to CPU.
  • Discussion on new implementation of tabulated potential MR!5194
  • Question on awareness of new publication on ACSomega about acceleration of the free-energy perturbation calculations on GPUs
  • The status of the pairlist implementation connected to extension of MDmodule to other QM package MR[!4316] (Add getSimplePairList() (!4316) · Merge requests · GROMACS / GROMACS · GitLab) & MR!4323

Finally next call will be in one month. Nice Summer!