obrotamer (1) - Linux Man Pages
obrotamer: generate conformer/rotamer coordinates
NAMEobrotamer - generate conformer/rotamer coordinates
DESCRIPTIONThe obrotamer tool can be used as part of a conformational search by generating random isomers based on rotating dihedral angles. These rotamers are not conformers -- that is, obrotamer does not perform geometry optimization after generating the rotamer structure. The obminimize tool can do geometry optimization using molecular mechanics.
"obrotamer baseconformer.sdf >rotamer1.sdf"
Generate a random rotational isomer of baseconformer.sdf and write it to rotamer1.sdf
AUTHORSAn -nosplit Open Babel is developed by a cast of many, including currrent maintainers An Geoff Hutchison , An Chris Morley , An Michael Banck , and innumerable others who have contributed fixes and additions. For more contributors to Open Babel, see <http://openbabel.org/wiki/THANKS>
COPYRIGHTCopyright (C) 1998-2001 by OpenEye Scientific Software, Inc.
Some portions Copyright (C) 2001-2007 by Geoffrey R. Hutchison and other contributors.
SEE ALSObabel(1), obenergy(1), obfit(1), obgrep(1), obminimize(1), obrotate(1).
The web pages for Open Babel can be found at: <http://openbabel.org/>