01.03.10, 17:06, "David Lonie" <lonieda...@gmail.com>:
> On Mon, Mar 1, 2010 at 5:00 PM, David Osguthorpe > wrote: > > 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) > At the end of the day, these are all problems with representation. The > format readers are concerned with storage. If you want your energies > in different units, that's an issue for the program that's > implementing OB. Right now it would break a lot of things to change > the default units, and for the purposes of storage, no one unit is > better than another. Just convert the energies when you use them. I have two ideas about this 1. Add another data type for geometry optimization, separate from conformers 2. Add to OB unit consersion capability, i.e. introduce optional parameter "unit" to access methods -- Regards, Konstantin Яндекс.Почта. Письма есть. Спама - нет. http://mail.yandex.ru/nospam/sign ------------------------------------------------------------------------------ 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
