> I was wondering if there is currently a mechanism to read out and > manipulate GAFF atom types.
You can get out the atom types, e.g. http://openbabel.org/api/2.3/classOpenBabel_1_1OBForceField.shtml#aa41fd7cce6a9cf2e56ca603de7fbc507 At the moment, it is not possible to manipulate them. Suggestions would be welcome on methods to add to OBForceField… Cheers, -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-discuss mailing list OpenBabel-discuss@lists.sourceforge.net https://lists.sourceforge.net/lists/listinfo/openbabel-discuss
