On 2015-02-09 19:12, Geoffrey Hutchison wrote: >> 1) Is this correct? Shouldn't it be Td? > > It will depend on the coordinates. The code is really "brute force" and > doesn't always pick up full symmetry. > > We'd love to have better symmetry perception code, but everything I've seen > is either Java or Fortran. These codes would need porting. > How much code would be involved?
>> 2) Can I extract the symmetry number based on the point group? Or is >> there another way? In order to compute rotational entropy of molecules the rotational symmetry number sigma_rot must be known, as it contributes significantly, by -R ln sigma For instance we have a bunch of Gaussian calculations where this is incorrect. For methane the symmetry number is 12. which yields a correction of ~ -20 J/mol K. We have to apply this for ~2000 molecules so automation is needed. > > What do you mean by the "symmetry number?" Do you mean the order of the point > group? > > Thanks, > -Geoff > -- 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
