I now made a program obthermo that works like this: % obthermo methane-g3-298.log obthermo - extract thermochemistry data from quantum chemistry logfiles Found symmetry number 1 in methane-g3-298.log DeltaHform(0K) -16.2427 kcal/mol DeltaHform(298.149K) -18.1592 kcal/mol DeltaSform(298.149K) -14.5067 cal/mol K DeltaGform(298.149K) -13.834 kcal/mol S0(298.149K) 49.3317 cal/mol K
However, the symmetry number is wrong, therefore: % obthermo -symm 12 methane-g3-298.log obthermo - extract thermochemistry data from quantum chemistry logfiles Found symmetry number 1 in methane-g3-298.log Changing symmetry number to 12 Applying rotational entropy correction Srot -4.93802 Applying correction to free energy T Srot DeltaHform(0K) -16.2427 kcal/mol DeltaHform(298.149K) -18.1592 kcal/mol DeltaSform(298.149K) -19.4448 cal/mol K DeltaGform(298.149K) -15.3063 kcal/mol S0(298.149K) 44.3937 cal/mol K That seems to work, so I will prepare a patch for this. However it would be extremely helpful if someone can give me a pointer as to how to use OB to get the symmetry number! 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
