Quarterly planning meeting - 12th March - at 13:00 CET

Developers discussions
1

Hi,
Next quartely planning meeting is 12th March, starting from 13:00 CET in hydrid format. We will have oral presentations (10 min max each) followed by discussion. The contributions will be grouped according to topic and each topic will be followed by questions and discussions. Everybody is welcome to present his/her plan

Aim: to provide an overview on the planned and future developement effort on GROMACS, to build synergy between developer interests and contributions and promote planning and coordination.

In order to allow to define the agenda in time we invite everybody that would like to contribute with a plan to fill in the title/topic below:

  • Improvements to the NN Potential interface in GROMACS 2025 - Lukas MĆ¼llender - no time restriction

  • Needs of ā€œspecial forceā€ modules to use the MDModule interface - Berk Hess - no time restriction

  • FMM Interface in GROMACS: Should/How to Disable Direct Interactions of GROMACS? - M. Umair Sadiq - no time restriction

  • Webpage/Community - Alessandra - no time

  • New trajectory format (H5md) - Petter Johansson - no time restriction

  • title/topic - name - time restriction if any

Thank you in advance

2

Hi,
Welcome to next quartely planning meeting -12th March, starting from 13:00 CET in hydrid format.

Zoom link: Launch Meeting - Zoom

Aim: to provide an overview on the planned and future developement effort on GROMACS, to build synergy between developer interests and contributions and promote planning and coordination.

Agenda

13:00-13:50 GPU acceleration and parallelization

  • Paul Bauer
  • Open Spot
  • Open Spot
  • Open Spot
  • Discussion

14:00-14:50 MD module and interface

  • Needs of ā€œspecial forceā€ modules to use the MDModule interface - Berk Hess
  • Improvements to the NN Potential interface in GROMACS 2025 - Lukas MĆ¼llender -
  • FMM Interface in GROMACS: Should/How to Disable Direct Interactions of GROMACS? - M. Umair Sadiq
  • Open Spot
  • Discussion

break 14:50-15:20

15:20-16:00 Other Features (file formats, simulation features, etc.)

  • New trajectory format (H5md) - Petter Johansson
  • Open Spot
  • Open Spot
  • Discussion

16:00-16:10 Community and documentation

  • Overview Communication Channel - Webpage - Documentation - Alessandra

16:10-16:30 Open Question and Final remarks

  • Open questions from December Planning meeting - Alessandra
  • Closing Remarks

Agenda and minutes document will post on GROMACS slack channel
Still want to contribute with a presentation (max 10 min), please reach out.
Looking forward to meeting you on Wednesday
Alessandra

3

A kind reminder quartely planning meeting today starting from 13:00 CET in hydrid format.

Zoom link: Launch Meeting - Zoom

4

Please add me to Other Features, I would like to give a short status update on ff19SB porting effort.

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