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Recompute DDOPC-containing systems with the new OP engine#433

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NMRLipids:mainfrom
comcon1:fix-ddopc-systems
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Recompute DDOPC-containing systems with the new OP engine#433
comcon1 wants to merge 1 commit into
NMRLipids:mainfrom
comcon1:fix-ddopc-systems

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@comcon1

@comcon1 comcon1 commented Jun 28, 2026

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It seems that I have detected some severe errors in PUFA-containing order parameters. I found them out accidentially, that is very bad. I found that one of OP data of DHA-containing DDOPC lipid doesn't have some proton in the middle.

@comcon1 comcon1 self-assigned this Jun 28, 2026
@comcon1 comcon1 added bug Something isn't working contribute:sim Label for adding simulation labels Jun 28, 2026
@comcon1 comcon1 closed this Jun 28, 2026
@comcon1 comcon1 force-pushed the fix-ddopc-systems branch from 4b16b8d to bd77493 Compare June 28, 2026 22:17
@comcon1 comcon1 reopened this Jun 28, 2026
@comcon1

comcon1 commented Jun 28, 2026

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Seems that other values are almost the same after recomputing. Hopefully, not a lot of systems were affected.

@comcon1 comcon1 marked this pull request as ready for review June 28, 2026 23:16
@comcon1 comcon1 requested a review from korbinib July 11, 2026 09:57
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