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ligands.dict charge assignment for xyz files #70
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@gianmarco-terrones as a comment on this --> ligands should generally not be stored in the ligands dict as XYZs, but rather as .mol files, which store charge. But I agree this is worth adjusting... |
Resolved! Now using xyz files in ligands.dict works even if the ligands that use the xyz files as geometries are not neutral. Verified that the |
I should add, the key was @ralf-meyer 's change in
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When using molSimplify from the command line, the generated
terachem_input
files do not have the correct charge if the ligand is not neutral and uses an xyz file as its geometry inligands.dict
.The text was updated successfully, but these errors were encountered: