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Add ability to define the number of solvent molecules, rather than just a solvation padding. #4

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IAlibay opened this issue Sep 23, 2024 · 0 comments
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@IAlibay
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IAlibay commented Sep 23, 2024

We currently rely on solvate_topology_nonwater, which has a limited number of parameters.

Ideally we want folks to be able to manually define:

  • The number of solvent molecules
  • Box vectors
  • Mass density (this is an option for solvate_topology_nonwater, it's just not been exposed yet)

This likely would take the form of either calling solvate_topology_nonwater or pack_box directly, depending on whichever parameters are being passed.

It would need more settings validation.

@IAlibay IAlibay added this to the v0.0.1 milestone Sep 24, 2024
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