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Upload Portal: Simulation files from Stine Floen #432

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6cdadc2
Add info.yml from Stine Floen
simulation-addition-admin[bot] Jun 24, 2026
4226319
Use version DOI in info.yml
MagnusSletten Jun 24, 2026
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17 changes: 17 additions & 0 deletions UserData/info.yml
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DOI: 10.5281/zenodo.20524112

@comcon1 comcon1 Jun 24, 2026

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This DOI points to Zenodo record whith CHARMM force field

TRJ: production.xtc
SOFTWARE: gromacs
PREEQTIME: 1.875
TIMELEFTOUT: 20
TEMPERATURE: 322
SYSTEM: DPPC
AUTHORS_CONTACT: 'Stine Floen / stflo9270@uib.no / Markus Miettinen '
FF: AMBER

@comcon1 comcon1 Jun 24, 2026

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Please give a precise FF name. "Amber" is a family of force-fields with specific strategy of building. For example Lipid21.

TPR: productionAmber.tpr
COMPOSITION:
DPPC:
NAME: DPPC
MAPPING: mappingDPPC_Amber.yaml
SOL:
NAME: TIP3
MAPPING: mappingTIP3P_amber.yaml
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