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[gromacs] Reweighting Improvements #12

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ravenswing opened this issue Jun 11, 2024 · 0 comments
Open
6 tasks

[gromacs] Reweighting Improvements #12

ravenswing opened this issue Jun 11, 2024 · 0 comments
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@ravenswing
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enhancement Improving existing features or requested new features testing Making sure it all works

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@ravenswing
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Current reweight implementation is very slapdash...

  • Add 2D functionality.
  • Extract auxiliary script to its own module.
  • Improve implementation in run_reweight.
  • Test reweighting of 1D and 2D FES.
  • [EXTRA] Add other methods of reweight (i.e. PLUMED or KDE) to module.
  • [EXTRA] Improve code and resolution?
@ravenswing ravenswing added enhancement Improving existing features or requested new features testing Making sure it all works labels Jun 11, 2024
@ravenswing ravenswing self-assigned this Jun 11, 2024
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enhancement Improving existing features or requested new features testing Making sure it all works
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