On 16/08/17 22:09, Geoffrey Hutchison wrote:
obabel -ipdb 3nya.pdb -opdbqt -xrp > 3nya.pdbqt
According to the manual:
r Output as a rigid molecule (i.e. no branches or torsion tree)
removing the option does put the side chains back, but makes them
flexible instead (creates active torsion). I will use the autodock tools
for now, have no time to investigate this further.
--
David van der Spoel, Ph.D., Professor of Biology
Head of Department, Cell & Molecular Biology, Uppsala University.
Box 596, SE-75124 Uppsala, Sweden. Phone: +46184714205.
http://www.icm.uu.se
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