> I get the xyz coordinates, but I also get a warning message: > WARNING: too small "scale" at Newton2NumLineSearch
This is a minor warning from the geometry optimization. (Clearly I need to hide this.) > I need to grow the four alkyl chains of the structure. Why don't you create the methyl and then "grow" the alkyl chains in another program like Avogadro: http://avogadro.cc Hope that helps, -Geoff ------------------------------------------------------------------------------ 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
