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Solvation #19

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1 of 3 tasks

ctk3b opened this issue Aug 12, 2014 · 2 comments

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feature Recipes

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ctk3b commented Aug 12, 2014

Things to investigate:

wrapper around genbox for both the solvate and solvent_box functions
look into Cython or equivalent acceleration for functions
wrapper around packmol

ctk3b added the Recipes label

ctk3b added this to the alpha-0.1 milestone

ctk3b added the feature label

Member Author

ctk3b commented Sep 23, 2014

Seems to be working. Needs a few test cases.

tcmoore3 mentioned this issue

Bilayer buliding #41

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17 tasks

Member Author

ctk3b commented Mar 25, 2015

Using packmol for now.

ctk3b closed this as completed

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