Hi,
I am new to using obabel and it has been already very helpful for me. I am
trying to do a systematic conformer search on a molecule, say n-Pentane,
and save all the generated conformer coordinates. However, when I use the
following command, I only get one conformer:
obabel n-Pentane.xyz -O n-Pentane.sdf --confab --nconf 30 --writeconformers
The generated n-Pentane.sdf file only has one conformer inside. That would
be great if some of the more experienced folks could explaint why I am not
seeing all the conformers.
My guess is that it either is saving them in directory other than my
working one, or I am not choosing the right format for the output file.
Thank You,
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
