Is accelerate going to be removed in 2022 release?

User discussions
1

GROMACS version: 2022
GROMACS modification: No

Hi,

I can’t understand from the releases notes (Changes anticipated to GROMACS 2021 functionality — GROMACS 2022-dev-20211004-152aefc documentation) if accelerate, now deprecated, will be finally removed in GROMACS 2022.

Personally, I have found accelerate extremely useful. I believe it’s the simplest way to produce a pressure-driven fluid flow in nanofluidics simulations. Many user in this forum have either suggested to use it or have been suggested to use it by other GROMACS users, or even developers. If it needs some minor fix, I volunteer to tackle the problem and maybe expand the functionality to fullfill the needs of more advanced flow simulations. Otherwise, I would be curious to know if there is some major issue that will hinder fixing it in future releases.

2

Hi Michele,

It has been removed, the release notes should be clear about that but if it is not, please comment on the MR and request improvement. Also see:
Constant acceleration NEMD is broken. - Redmine #1354 (#1354) · Issues · GROMACS / GROMACS · GitLab (linked from the release notes)
the issue was resolved by the following MR
Remove constant acceleration groups (!966) · Merge requests · GROMACS / GROMACS · GitLab

I recommend to post on the gitlab issue and find developers to works with on re-implementing the feature in the future.

Cheers,
Szilárd

3

HI Szilard,

in the release note it is listed as a 2021 deprecated feature that will be removed in future, but only in the gitlab thread it is clearly stated that it won’t be in the 2022 release.

By ‘MR’ you mean merge request on gitlab?

Cheers,
Michele