On Mar 1, 2010, at 4:08 PM, 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
For right now, OB does not store energy units. So for consistency (i.e., that SetEnergy expects heats of formation), everything is converted into kcal/mol. If you want to compare QM energies, OB will convert to kcal/mol, and you'll need to convert back to Hartrees. -Geoff ------------------------------------------------------------------------------ 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
