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Add Voronota SASA energy term #457

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mlund opened this issue Oct 21, 2024 · 0 comments
Open
3 tasks

Add Voronota SASA energy term #457

mlund opened this issue Oct 21, 2024 · 0 comments
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enhancement 💪

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@mlund
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mlund commented Oct 21, 2024

Now that we have internal access to Voronota-LT, we can use it to calculate SASA to capture hydrophobic and ion-specific interactions.

  • Add energy term in energy.h
  • Add test. This could be based on existing tests where other SASA energy is used.
  • Investigate if existing SASA energy code can be reused.
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@mlund