Hi everyone, The confab conformer search has been a life saver for me. There is only a small but Important issue. Any help would be greatly appreciated.
When I do conformer search on ethanol it finds no conformer for it simply because it ignores the CCOH as a rotatable bond. However, this becomes important when dealing with alcohols, amines, carboxylic acids, or other molecules having dihedrals involving atoms that only have hydrogens and one substituent. This means the exhaustive conformer search does not actually examine all the conformers for these cases. Is there any option that I am missing? Here my command: obabel ethanol.sdf -O ethanol.xyz —confab —nconf 10 —original —writeconformers -Tayeb Tayeb Kakeshpour Graduate Research Assistant Jackson Research Group Michigan State University Department of Chemistry 578 S. Shaw Lane, room 535 East Lansing, MI 48824 kakes...@msu.edu -Tayeb Tayeb Kakeshpour Graduate Research Assistant Jackson Research Group Michigan State University Department of Chemistry 578 S. Shaw Lane, room 535 East Lansing, MI 48824 kakes...@msu.edu ------------------------------------------------------------------------------ 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
