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This repository has been archived by the owner on Sep 1, 2021. It is now read-only.
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?
The text was updated successfully, but these errors were encountered:
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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?
The text was updated successfully, but these errors were encountered: