Hi, I'm working on implementing the Gaussian Thermochemistry model into OB. For this one needs to extract three values from three different lines of the file, and post-process them.
The simple route, which works fine, is to put these into OBPairData and extract the three values in in my external program. In order to get true heats of formation however, the sum of these numbers should be corrected for the "atomic heats of formation". My program does this, but I think it would be great if OpenBabel could do this as well. There's a catch however, or rather, two. 1. In order to do this a database file has to be read (implemented in my program as a text file) holding the additional atomic heats of formation. While the coding is available and straightforward, I don't know whether the OB policy allows one to read an additional file in order to get these numbers. 2. If OB in this manner can produce the TRUE heat of formation, it may cause confusion, because the energy types which are reported based on Gaussian files now are also called heats of formation - but they are not. Comments? -- David van der Spoel, Ph.D., Professor of Biology Dept. of Cell & Molec. Biol., Uppsala University. Box 596, 75124 Uppsala, Sweden. Phone: +46184714205. sp...@xray.bmc.uu.se http://folding.bmc.uu.se ------------------------------------------------------------------------------ LogMeIn Central: Instant, anywhere, Remote PC access and management. Stay in control, update software, and manage PCs from one command center Diagnose problems and improve visibility into emerging IT issues Automate, monitor and manage. Do more in less time with Central http://p.sf.net/sfu/logmein12331_d2d _______________________________________________ OpenBabel-Devel mailing list OpenBabel-Devel@lists.sourceforge.net https://lists.sourceforge.net/lists/listinfo/openbabel-devel
