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check pbc box size creation #11

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PythonFZ opened this issue Aug 22, 2024 · 0 comments · Fixed by #13

Member

PythonFZ commented Aug 22, 2024

There seems to be something off with the results from

water = smiles2atoms("O")
sulfuric_acid = smiles2atoms("OS(=O)(=O)O")
box_of_atoms = pack([[water], [sulfuric_acid]], [100, 1], density=900, tolerance=1.5)

Either

fix this
or make the packmol pbc feature experimental and use the legacy method.

PythonFZ linked a pull request

that will close this issue

Use pdb instead of xyz files #13

Merged

PythonFZ closed this as completed in #13

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