Hi Geoff: Thanks for your response!
I have seen that by using the `--writeconformers` option, you can write the coordinates of all of the conformers that are searched during the weighted random rotor search. And I have also seen that you can get detailed energy output for each of the corresponding conformers by using the `--log` option. Is there a way to save the energy information and sort the searched conformers by their total energy? Essentially, I am starting with one compound and I want to do an exhaustive conformational search and keep all conformers below a certain threshold of relative energy to conduct further QM calculations with. Do you see any convenient way to do this using Open Babel? Any and all feedback is greatly appreciated. Thanks, Kirk -- View this message in context: http://forums.openbabel.org/Conformer-Search-vs-Conformer-Generation-tp4659653p4659656.html Sent from the General discussion mailing list archive at Nabble.com. ------------------------------------------------------------------------------ Check out the vibrant tech community on one of the world's most engaging tech sites, SlashDot.org! http://sdm.link/slashdot _______________________________________________ OpenBabel-discuss mailing list OpenBabel-discuss@lists.sourceforge.net https://lists.sourceforge.net/lists/listinfo/openbabel-discuss
