cryos / avogadro

Avogadro 1 is not under active development, the repository was archived in September 2021. Development of Avogadro 2 is being done at https://github.com/openchemistry/avogadrolibs. Avogadro is an advanced molecular editor designed for cross-platform use in computational chemistry, molecular modeling, bioinformatics, materials science, and related areas.
http://avogadro.cc/
GNU General Public License v2.0
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Optimization Geometry does not work #949

Open Jeong1647 opened 3 years ago

Jeong1647 commented 3 years ago

I sketched Aspirin Copper molecule, which is a copper complex with two aspirin ligands, into Marvin Sketch. I then converted to sketch into pbd and uploaded into Avogadro. Then, I manually attached the hydrogens manually to the molecule because Avogadro did not include them. I selected all the parts and deselected hydrogens and the the bonds connecting the hydrogens. After that, I went to 'Extension', to 'Fix Selected Atoms'. I then set my force field to Ghemical and began geometry optimization. However, it does not work. I tried UFF as well but no outcome. Any suggestion to fix this issue? Screenshot 2020-12-05 221036