On Mon, Mar 01, 2010 at 01:33:06PM -0800, Jonas Baltrusaitis wrote: > I second Konstantin. Typical calculations yields values of, say, -1000.000000 > Hartrees, in kcal it would be x627.5 which would be unreasonably large and > uncomfortable number. >
on the other hand if Im comparing energies of different conformers where energy differences of kT are experimentally significant such differences are unreasonably small in Hartree (0.001) David ------------------------------------------------------------------------------ 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
