On Tue, Mar 02, 2010 at 12:08:30AM +0300, Konstantin Tokarev wrote: > >Yes, all coordinates in Open Babel are in Angstrom, and all energies should > >be in kcal/mol (for now). > > What about energies of geometry optimization steps? It's much more convenient > to see Hartrees
Why? Michael ------------------------------------------------------------------------------ Download Intel® Parallel Studio Eval Try the new software tools for yourself. Speed compiling, find bugs proactively, and fine-tune applications for parallel performance. See why Intel Parallel Studio got high marks during beta. http://p.sf.net/sfu/intel-sw-dev _______________________________________________ OpenBabel-Devel mailing list OpenBabel-Devel@lists.sourceforge.net https://lists.sourceforge.net/lists/listinfo/openbabel-devel
