Hi, I have previously contributed some code to extract thermochemistry data from Gaussian log files, now my group are considering extending that somewhat. The data are gathered when reading a Gaussian log file containing the right information and stored in .sdf files. However it might be useful to simply print it on the terminal (there would be 8 results from a calculation). I assume this is not appreciated if one runs obabel for file conversion. Does this seem like a reasonable target for an "obthermo" program? One would run it like
% obthermo file.log and it would print the relevant numbers to the screen. Or should such functionality be implemented in another tool? Thanks, -- 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 ------------------------------------------------------------------------------ Dive into the World of Parallel Programming. The Go Parallel Website, sponsored by Intel and developed in partnership with Slashdot Media, is your hub for all things parallel software development, from weekly thought leadership blogs to news, videos, case studies, tutorials and more. Take a look and join the conversation now. http://goparallel.sourceforge.net/ _______________________________________________ OpenBabel-Devel mailing list OpenBabel-Devel@lists.sourceforge.net https://lists.sourceforge.net/lists/listinfo/openbabel-devel
