The warnings are simply indicating that in the geometry optimization, the coordinates at that step were a bit rough and the gradient is high.
They can be ignored. No, conformational search won't help here. -Geoff > Geoff, I'll try Avogadro, but my initial plan was to get the coordinates the > appropriately modificed SMILES strings, because I need a non-visual route to > get the coordinates. If Avogadro provides a textual interface, great. Just > wonering, would it work (solve the warning issue) if I submitted to babel the > various SMILES, but asked babel to do a conformational search? ------------------------------------------------------------------------------ Dive into the World of Parallel Programming The Go Parallel Website, sponsored by Intel and developed in partnership with Slashdot Media, is your hub for all things parallel software development, from weekly thought leadership blogs to news, videos, case studies, tutorials and more. Take a look and join the conversation now. http://goparallel.sourceforge.net/ _______________________________________________ OpenBabel-discuss mailing list OpenBabel-discuss@lists.sourceforge.net https://lists.sourceforge.net/lists/listinfo/openbabel-discuss
