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akohlmey / topotools

VMD plugin for manipulating topology information
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guessdihedral issue with epoxy groups on graphene #22

Closed Movaffaq closed 3 years ago

Movaffaq commented 3 years ago

Dear Axel I recently began to study graphene oxide in which I had epoxy groups (O bonded to two adjacent C). When I export data files for lammps, I noticed topotools gives O-C-C-O and C-O-O-C dihedrals with the same id for 1st and last species. I was using topo1.7. Kind regards, Movaffaq

akohlmey commented 3 years ago

This should be already fixed in topotools version 1.8. See commit 0bc3951f707420a2651b403ce8eddc6c7dfbaa57