> How much code would be involved? As far as I can tell, there's a pretty good implementation in Jmol that could be ported. I also have a Java package that the author claimed was better. The pragmatist would suggest that the Jmol code is thoroughly tested.
>>> 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 Yes, you can extract the symmetry number from the point group. My understanding is that you'd take the largest rotational axis (e.g., C3 for a Td molecule like methane) and then count the number of identical axes? Should be pretty easy to have a lookup table from the point group to the rotational number - in almost all cases, it's Cn except for Td, Oh, Ih, etc. where it's bigger. -Geoff ------------------------------------------------------------------------------ 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
