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GROMOS11 trajectory reader #4291

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JoStoe opened this issue Sep 18, 2023 · 2 comments · Fixed by #4292
Closed

GROMOS11 trajectory reader #4291

JoStoe opened this issue Sep 18, 2023 · 2 comments · Fixed by #4292
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Component-Readers enhancement Format-GROMOS

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@JoStoe
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JoStoe commented Sep 18, 2023

GROMOS11 is a software to conduct molecular dynamics simulation. As of MDAnalysis version 2.6, GROMOS11 trajectories are not supported. To enable the research group I'm working with to use MDAnalysis, we would need the ability to read GROMOS trajectories.

I will implement the feature myself and make a pull request as soon as the reader is production ready.

Best regards,
Johannes
This was referenced Sep 18, 2023
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@hmacdope
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Fantastic!

orbeckst pushed a commit that referenced this issue Dec 17, 2023
@JoStoe
GROMOS11 Reader (#4292)
b808ef1 
* fix #4291 
* Basic implementation of a GROMOS11 reader.
* add Documentation
* Adds pytests, including data files
* update AUTHORS and CHANGELOG
@orbeckst
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There were some possible improvements identified for the reader in the review on PR #4292

  • performance improvements (reader itself and when used in CHAINREADER)
  • have MDA internally convert special GROMOS11 PBC treatments to triclinic

Please feel free to raise separate issues that could then be addressed separately.

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GROMOS11 Reader JoStoe/mdanalysis
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@orbeckst @hmacdope @JoStoe