October 30th, biweekly GROMACS developer meeting

Dear all,

Next GROMACS developer meeting will be Wednesday, October 30, 2024 4:00 PM on zoom.

We usually start with a brief update from Berk and Magnus followed by questions and discussion points by everybody. If there are any specific topics you wish to discuss, just answer to this post. So, everybody else interested can join and contribute to the discussion. :)

When 2024-10-30 at 17:00 CET

Where:
Join our Zoom Meeting (magic link)

Meeting ID: 692 7708 9234
Password: gmxdevs

Join by SIP:
69277089234@zoom.nordu.net

See you next Wednesday!

Next meeting Sowon Kim and Juan De Gracia @juandegracia would like to discuss the implementations of Interpolated Mechanics, they worked on. One is a fork of GROMACS 2023 and the other is an example how the interface was implemented in other MD code.
Something on the methodology: Interpolated Mechanics consists on calculating the force at every MD step based on interpolating the current conformation with an ab-initio database.
If you feel that you can contribute the discussion with any time suggestions or past experience feedback, it will be great if you join the call on Wedsnesday.

A kind remind. Today biweekly GROMACS developer meeting at 17:00 CEST on zoom. Among other topics: today Sowon Kim and Juan De Gracia will discuss the implementations of Interpolated Mechanics, they worked on.

Where:
Join our Zoom Meeting (magic link)

Meeting ID: 692 7708 9234
Password: gmxdevs

See you later
Alessandra

Brief summary of the topics:

  • brief overview of outcoming releases
  • implementation of IMMM (Interpolated Mechanics) algorithm (SonowKim)
  • OpenMM/VeloxChem interface as an example for Interpolated Mechanics algorithm (Juan)
  • parallel with Cp2k interface