Hi Kevin, Working as intended. The forcefields and QM calculations require explicit hydrogens to correctly calculate the energy. It's trivial to remove the H afterwards, but this would be a bit unusual so think it over.
Regards, Noel On Wed, 18 Aug 2021 at 16:25, Kevin Skinner <kevi...@umich.edu> wrote: > Hello, > > I am using confab to generate conformers, but while doing so it adds a > hydrogen to the structure. I have used the iQMol optimizer, PM3, and DFT > for the optimizations and all have the same issue. I have tried using both > XYZ and MOL2 inputs. Is there a way to avoid this issue? > > Thanks, > > Kevin > _______________________________________________ > OpenBabel-discuss mailing list > OpenBabel-discuss@lists.sourceforge.net > https://lists.sourceforge.net/lists/listinfo/openbabel-discuss >
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