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US-5.2.1: Mean square displacement (MSD) and diffusion coefficient #73

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US-5.2.1: Mean square displacement (MSD) and diffusion coefficient#73
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epic:analysisEpic 5.x: Analysis & post-processingphase:5Phase 5: Analysis (v2.1+)priority:P0Critical — must-have for the phase
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Phase 5: Analysis (v2.1+)
@Peariforme

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@Peariforme
Peariforme
opened on Mar 4, 2026

User Story

As an analyst, I want MSD and diffusion coefficient D.

Acceptance Criteria

  • MSD per atom type and chain center-of-mass
  • Multiple time origin averaging
  • D extraction by linear regression (diffusive regime)
  • Auto-detection of ballistic/Rouse/reptation regimes

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    epic:analysisEpic 5.x: Analysis & post-processingphase:5Phase 5: Analysis (v2.1+)priority:P0Critical — must-have for the phase

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