(installation: Open Babel 2.4.0) I'm getting a distorted ring (the 5-ring) when using obminimize with -ff GAFF
454.smi OC1=CC=C(C=C1)C2=NN=C(O2)SCC#C obabel -ismi 454.smi -O 454.mol2 --gen3D -h obminimize -ff GAFF -o mol2 454.mol2 > 454-gaff.mol2 when -ff GAFF is omitted the results look ok. Is this a bug or an omission in GAFF? Anyway to detect of avoid these kind of issues with GAFF? best wishes, Eiso ------------------------------------------------------------------------------ Check out the vibrant tech community on one of the world's most engaging tech sites, SlashDot.org! http://sdm.link/slashdot _______________________________________________ OpenBabel-discuss mailing list OpenBabel-discuss@lists.sourceforge.net https://lists.sourceforge.net/lists/listinfo/openbabel-discuss
