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Fixing post_md_conversion.py#176

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talagayev merged 2 commits intowolberlab:mainfrom
talagayev:fix_md_simulation_postprocessing
Jan 21, 2026
Merged

Fixing post_md_conversion.py#176
talagayev merged 2 commits intowolberlab:mainfrom
talagayev:fix_md_simulation_postprocessing

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@talagayev talagayev commented Jan 21, 2026

Currently there were various problems during the postprocessing of the MD simulation, including the protein being still splitted across the box, the membrane being located on the edges of the box. This fix adresses those Issues

Changes made:

  • Modification of post_md_conversion.py

PR Checklist

  • Issue raised/referenced?
  • Tests updated/added?
  • Documentation updated/added?
  • CHANGELOG file updated?
  • Is your name in AUTHORS?

@talagayev talagayev requested a review from NDoering99 January 21, 2026 00:31
@talagayev talagayev merged commit f44e880 into wolberlab:main Jan 21, 2026
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