I don't think you meant to do this."polar 45 45 0" means no rotation: the 3rd value is the rotation around the axis defined by the first two angles. If you rotate by 0 degrees, it doesn't matter which axis you don't rotate around.
Phil
pdbset xyzin test-0_2fold.pdb \
xyzout temp.pdb \
<<eof
cell 100.0 100.0 100.0 90.000 90.000 90.000
spacegroup P1
ROTATE POLAR 45.0 45.0 0.0
eof
On 17 Apr 2007, at 09:41, Juergen J. Mueller wrote:
<pdbset_0to2.csh>
