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Generalize workflow to be better able to work with coarse graining #48

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jennyfothergill opened this issue May 12, 2021 · 0 comments
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@jennyfothergill
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right now planckton can initialize atomistic opv sims, but how can we make it easier to run sims of CG systems?

Big picture ideal workflow:

  • make a polymer system using smiles for the beads (using planckton?)
  • make a CG mapping and model (using grits or chris' polymer utils)
  • calculate a ff for the CG model and run it (using MSIBI)
  • backmap to atomistic with the CG mapping (using grits)
  • calculate charge mobility (using morphct)

For planckton to fit in this workflow it needs to...

  • separate initialization from typing
  • make it easier to provide a custom ff
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